Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_opt_dmso.com Output=isavuconazole_2113413_APF_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-94500.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= 94502. 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 26-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=dmso) ---------------------------------------------------------------------- 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=21,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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. Error on total polarization charges = 0.01016 SCF Done: E(RAPF) = -1753.54599572 A.U. after 19 cycles NFock= 19 Conv=0.80D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03677 -24.75989 -24.75983 -19.23452 -14.46901 Alpha occ. eigenvalues -- -14.40463 -14.40095 -14.38339 -14.36919 -10.32545 Alpha occ. eigenvalues -- -10.31265 -10.30267 -10.29608 -10.29033 -10.28683 Alpha occ. eigenvalues -- -10.28159 -10.27657 -10.27533 -10.27153 -10.26871 Alpha occ. eigenvalues -- -10.26131 -10.25831 -10.25535 -10.24770 -10.24695 Alpha occ. eigenvalues -- -10.24309 -10.23850 -10.23018 -10.22447 -10.20310 Alpha occ. eigenvalues -- -8.05179 -5.99810 -5.99439 -5.99226 -1.24888 Alpha occ. eigenvalues -- -1.24368 -1.11248 -1.09240 -1.01939 -0.93856 Alpha occ. eigenvalues -- -0.93580 -0.90665 -0.89238 -0.87171 -0.85401 Alpha occ. eigenvalues -- -0.85064 -0.82545 -0.79218 -0.79024 -0.76739 Alpha occ. eigenvalues -- -0.76058 -0.73692 -0.68805 -0.67536 -0.65115 Alpha occ. eigenvalues -- -0.64853 -0.63460 -0.62790 -0.61726 -0.60886 Alpha occ. eigenvalues -- -0.59135 -0.58071 -0.56627 -0.55861 -0.55193 Alpha occ. eigenvalues -- -0.54123 -0.53109 -0.51689 -0.51273 -0.50551 Alpha occ. eigenvalues -- -0.49052 -0.48424 -0.48072 -0.47375 -0.47036 Alpha occ. eigenvalues -- -0.46295 -0.45695 -0.45270 -0.44779 -0.44713 Alpha occ. eigenvalues -- -0.43935 -0.43691 -0.42874 -0.42578 -0.42237 Alpha occ. eigenvalues -- -0.41852 -0.39885 -0.39753 -0.38750 -0.38295 Alpha occ. eigenvalues -- -0.38017 -0.37631 -0.37283 -0.36152 -0.35189 Alpha occ. eigenvalues -- -0.34743 -0.33272 -0.32889 -0.32294 -0.31568 Alpha occ. eigenvalues -- -0.30702 -0.29759 -0.28745 -0.28123 -0.27039 Alpha occ. eigenvalues -- -0.26485 -0.24593 -0.19246 Alpha virt. eigenvalues -- -0.15579 -0.07488 -0.02641 -0.01810 -0.00172 Alpha virt. eigenvalues -- 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eigenvalues -- 0.58728 0.58824 0.59324 0.59641 0.60062 Alpha virt. eigenvalues -- 0.60413 0.61282 0.61718 0.62385 0.62635 Alpha virt. eigenvalues -- 0.63915 0.64366 0.65009 0.65382 0.65604 Alpha virt. eigenvalues -- 0.66151 0.66665 0.66698 0.67333 0.68177 Alpha virt. eigenvalues -- 0.70186 0.70571 0.70641 0.71473 0.72309 Alpha virt. eigenvalues -- 0.72362 0.73129 0.73939 0.74842 0.75880 Alpha virt. eigenvalues -- 0.76056 0.77042 0.77491 0.77833 0.78607 Alpha virt. eigenvalues -- 0.78736 0.79241 0.79831 0.80049 0.80560 Alpha virt. eigenvalues -- 0.82097 0.82459 0.82683 0.83212 0.83665 Alpha virt. eigenvalues -- 0.84032 0.84577 0.85997 0.86112 0.86590 Alpha virt. eigenvalues -- 0.86914 0.87749 0.87993 0.88664 0.89059 Alpha virt. eigenvalues -- 0.89785 0.90326 0.90838 0.91387 0.92431 Alpha virt. eigenvalues -- 0.92936 0.94039 0.94347 0.95176 0.96383 Alpha virt. eigenvalues -- 0.96921 0.98011 0.98937 0.99481 1.00710 Alpha virt. eigenvalues -- 1.01548 1.02746 1.04356 1.05498 1.06038 Alpha 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3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017407 4 O 0.000000 0.000000 0.004223 0.008250 -0.000000 0.002692 5 H 0.000000 0.000000 -0.000150 0.000302 -0.000000 -0.000025 6 N 0.000000 -0.041141 -0.029854 0.000011 0.000000 -0.000000 7 N 0.000000 -0.047663 0.003002 -0.000046 -0.000000 -0.000007 8 N 0.000000 0.005384 -0.040532 0.000143 -0.000000 0.000022 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001017 10 N 0.891024 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404159 0.005521 -0.000010 0.000000 -0.000000 12 C 0.000000 0.006027 0.391033 0.000686 -0.000000 -0.000005 13 C 0.000000 -0.000133 0.001924 -0.000734 0.000000 -0.001304 14 C 0.000000 0.000003 -0.000253 -0.009160 0.000013 -0.023910 15 C -0.000000 0.000003 0.000094 -0.042240 0.000502 -0.008976 16 C 0.000000 0.000005 0.000047 0.360281 0.005082 -0.000220 17 C 0.000000 0.000001 0.000000 -0.017397 -0.043793 0.000008 18 C -0.000000 0.000000 0.000000 0.006005 0.367467 -0.000014 19 C -0.000000 0.000000 0.000000 0.000062 -0.031128 0.000186 20 C 0.000000 -0.000000 -0.000004 0.003340 0.002733 0.000108 21 C -0.000000 -0.000000 0.000036 0.000596 0.000002 0.349547 22 C 0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.027015 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000047 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000431 25 C 0.001081 -0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005067 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041145 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245908 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041212 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004658 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.657886 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.507304 -0.000106 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000106 0.471042 0.000066 0.000000 -0.000001 34 H -0.000000 0.000000 0.000066 0.527409 -0.000132 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000132 0.544608 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.473215 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000194 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005250 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005413 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000173 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000021 -0.000088 -0.000001 -0.000000 0.000458 43 H -0.000000 0.000005 0.000983 -0.000008 -0.000000 0.000115 37 38 39 40 41 42 1 S -0.026225 0.000001 -0.000000 -0.000000 0.000092 -0.000021 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 0.012091 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002880 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000199 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000178 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004489 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029743 9 N 0.003739 0.000019 0.000001 -0.000003 0.016005 0.000002 10 N 0.000000 -0.000000 0.000530 0.000509 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000040 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.003851 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.374116 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029425 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006090 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 0.000010 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000085 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001291 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000036 -0.000805 22 C 0.002394 -0.000001 -0.000000 0.000000 -0.000311 0.000149 23 C 0.361266 0.004314 0.000005 0.000001 0.000573 0.000000 24 C -0.006592 -0.010065 -0.000163 -0.000157 -0.011394 0.000000 25 C -0.004595 -0.034691 0.002555 0.002759 -0.039208 0.000000 26 C 0.002291 0.374054 -0.026687 0.000466 0.004347 0.000000 27 C 0.000071 -0.029448 0.380092 0.003830 0.000427 -0.000000 28 C 0.000001 0.003268 -0.038770 -0.039655 0.003382 0.000000 29 C 0.000001 0.000500 0.003741 0.380673 -0.032053 0.000000 30 C -0.000166 0.004232 0.000537 -0.027102 0.377661 -0.000000 31 C 0.000000 -0.000194 -0.005250 -0.005413 -0.000173 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000088 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000458 37 H 0.434696 0.002351 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002351 0.521974 -0.004068 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004068 0.507937 -0.000128 0.000014 0.000000 40 H 0.000000 0.000014 -0.000128 0.510068 -0.004006 0.000000 41 H -0.000008 -0.000127 0.000014 -0.004006 0.510256 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.488446 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016862 43 1 S 0.000972 2 F -0.000000 3 F 0.000126 4 O -0.001370 5 H -0.000276 6 N 0.000109 7 N 0.002493 8 N -0.036208 9 N -0.000023 10 N 0.000000 11 C -0.000211 12 C -0.000935 13 C 0.387421 14 C -0.039876 15 C 0.005726 16 C 0.000007 17 C -0.000000 18 C 0.000000 19 C -0.000000 20 C 0.000017 21 C -0.002651 22 C 0.001060 23 C -0.000002 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.000983 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 -0.016862 43 H 0.499027 Mulliken charges: 1 1 S 0.417884 2 F -0.298730 3 F -0.306831 4 O -0.565287 5 H 0.357945 6 N -0.517600 7 N -0.288534 8 N -0.298521 9 N -0.502242 10 N -0.533742 11 C 0.185982 12 C 0.284866 13 C -0.073636 14 C 0.148762 15 C -0.016326 16 C -0.232438 17 C 0.344865 18 C -0.228093 19 C -0.188004 20 C 0.307319 21 C -0.075820 22 C 0.052155 23 C -0.354736 24 C 0.291764 25 C 0.053871 26 C -0.152707 27 C -0.115619 28 C 0.045852 29 C -0.110345 30 C -0.135764 31 C 0.287764 32 H 0.166173 33 H 0.192983 34 H 0.163420 35 H 0.154522 36 H 0.211927 37 H 0.230852 38 H 0.167868 39 H 0.179657 40 H 0.178143 41 H 0.174480 42 H 0.195558 43 H 0.200364 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.417884 2 F -0.298730 3 F -0.306831 4 O -0.207342 6 N -0.517600 7 N -0.288534 8 N -0.298521 9 N -0.502242 10 N -0.533742 11 C 0.352155 12 C 0.477849 13 C 0.322287 14 C 0.148762 15 C -0.016326 16 C -0.069018 17 C 0.344865 18 C -0.073571 19 C -0.188004 20 C 0.307319 21 C 0.136107 22 C 0.052155 23 C -0.123884 24 C 0.291764 25 C 0.053871 26 C 0.015161 27 C 0.064038 28 C 0.045852 29 C 0.067797 30 C 0.038716 31 C 0.287764 Electronic spatial extent (au): = 101942.0426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3471 Y= -9.4227 Z= 6.0586 Tot= 11.2077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.5936 YY= -316.1416 ZZ= -186.3014 XY= -8.8424 XZ= 38.9794 YZ= -40.1929 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.7519 YY= -87.7961 ZZ= 42.0441 XY= -8.8424 XZ= 38.9794 YZ= -40.1929 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1151.3454 YYY= -5648.9300 ZZZ= -5226.3457 XYY= -536.0378 XXY= -1395.8845 XXZ= -1150.8242 XZZ= 72.4936 YZZ= -2364.5212 YYZ= -2075.0515 XYZ= 199.4355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7801.3611 YYYY= -80846.8967 ZZZZ= -111399.0663 XXXY= -8335.9014 XXXZ= -5409.9249 YYYX= -10296.4033 YYYZ= -38244.1508 ZZZX= -847.6828 ZZZY= -52553.3714 XXYY= -12377.4928 XXZZ= -12440.5316 YYZZ= -36232.4463 XXYZ= -9009.3626 YYXZ= -924.9995 ZZXY= 54.9401 N-N= 2.800969924459D+03 E-N=-9.706771370310D+03 KE= 1.741026087616D+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 -0.001557276 0.001691373 0.005164168 2 9 -0.001914587 -0.003015369 -0.003161684 3 9 0.003248537 0.002949583 0.002919677 4 8 -0.002633827 0.002248348 -0.000000943 5 1 0.002737363 -0.001028950 -0.000350881 6 7 0.000361093 0.001574309 -0.002508834 7 7 -0.000010314 -0.001914370 -0.000354856 8 7 -0.000526859 -0.002266205 -0.001707952 9 7 -0.000638159 0.000223024 0.002859358 10 7 -0.000305204 0.000464994 0.001079632 11 6 0.000882071 0.001620715 -0.003497388 12 6 -0.001384931 0.000453143 0.005956343 13 6 0.001037199 0.000737870 0.004146162 14 6 -0.002133601 -0.005040089 -0.001715429 15 6 0.002997435 0.000687184 0.002983478 16 6 0.000668036 -0.001470883 -0.001742888 17 6 0.000884322 0.003690412 0.003415571 18 6 -0.001098749 -0.006927431 0.000115907 19 6 0.003297999 0.015195454 0.002665485 20 6 -0.007272261 -0.009620458 -0.007190637 21 6 0.000059971 0.000054989 0.002115116 22 6 0.000540830 -0.003456445 -0.002107700 23 6 0.002130447 -0.003841149 -0.006749252 24 6 0.000053371 0.006360906 -0.000911401 25 6 -0.000330547 0.000336672 0.000755721 26 6 0.000418766 -0.002088717 -0.000458194 27 6 -0.000293292 -0.000787225 0.001671677 28 6 0.000362008 -0.000741127 -0.001161614 29 6 -0.000264525 0.002396084 0.000085400 30 6 0.000022052 0.000452646 -0.000213100 31 6 0.000487943 -0.000608724 -0.001773597 32 1 0.000083350 0.000084843 -0.000080066 33 1 0.000122387 0.000608456 0.000316705 34 1 -0.000440722 0.000165778 0.001049762 35 1 0.000117168 0.000031909 -0.000662224 36 1 0.000385629 0.000192316 -0.000005527 37 1 0.000300455 -0.000140820 -0.000387196 38 1 -0.000295529 0.000674146 0.000471705 39 1 0.000197820 -0.000192623 -0.000801472 40 1 0.000180538 -0.000317399 -0.000572217 41 1 -0.000288657 0.000323460 0.000790456 42 1 0.000129304 -0.000589090 0.000364227 43 1 -0.000317052 0.000828460 -0.000811498 ------------------------------------------------------------------- Cartesian Forces: Max 0.015195454 RMS 0.002699651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009101661 RMS 0.001431246 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01091 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=-1.73598944D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03750268 RMS(Int)= 0.00060599 Iteration 2 RMS(Cart)= 0.00095098 RMS(Int)= 0.00002320 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00002320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36215 -0.00187 0.00000 -0.00674 -0.00673 3.35542 R2 3.21325 -0.00597 0.00000 -0.01672 -0.01672 3.19653 R3 2.53268 0.00467 0.00000 0.00814 0.00814 2.54082 R4 2.56648 0.00526 0.00000 0.00983 0.00983 2.57630 R5 1.83319 -0.00253 0.00000 -0.00472 -0.00472 1.82846 R6 2.67100 -0.00119 0.00000 -0.00273 -0.00273 2.66827 R7 2.56896 0.00014 0.00000 0.00066 0.00067 2.56962 R8 2.48814 0.00462 0.00000 0.00748 0.00748 2.49562 R9 2.55593 0.00137 0.00000 0.00215 0.00215 2.55808 R10 2.49439 0.00049 0.00000 0.00087 0.00087 2.49526 R11 2.55234 -0.00311 0.00000 -0.00592 -0.00592 2.54642 R12 2.71914 0.00162 0.00000 0.00407 0.00407 2.72321 R13 2.52694 0.00143 0.00000 0.00254 0.00255 2.52949 R14 2.54292 -0.00331 0.00000 -0.00581 -0.00580 2.53711 R15 2.19652 0.00121 0.00000 0.00096 0.00096 2.19748 R16 2.04435 0.00012 0.00000 0.00034 0.00034 2.04469 R17 2.04267 -0.00037 0.00000 -0.00102 -0.00102 2.04165 R18 2.92456 0.00013 0.00000 0.00047 0.00047 2.92504 R19 2.05777 -0.00049 0.00000 -0.00138 -0.00138 2.05639 R20 2.06832 -0.00115 0.00000 -0.00334 -0.00334 2.06499 R21 2.96934 0.00031 0.00000 0.00118 0.00118 2.97052 R22 2.78820 -0.00006 0.00000 -0.00017 -0.00017 2.78803 R23 2.64325 -0.00072 0.00000 -0.00189 -0.00192 2.64133 R24 2.63842 0.00101 0.00000 0.00227 0.00226 2.64068 R25 2.62351 -0.00032 0.00000 -0.00105 -0.00108 2.62243 R26 2.04821 -0.00022 0.00000 -0.00061 -0.00061 2.04759 R27 2.64528 0.00068 0.00000 0.00140 0.00141 2.64669 R28 2.58918 0.00598 0.00000 0.01198 0.01201 2.60119 R29 2.05761 0.00032 0.00000 0.00091 0.00091 2.05852 R30 2.57496 0.00229 0.00000 0.00471 0.00473 2.57969 R31 2.62193 -0.00241 0.00000 -0.00503 -0.00503 2.61689 R32 2.05004 0.00019 0.00000 0.00054 0.00054 2.05058 R33 2.63468 0.00439 0.00000 0.00937 0.00937 2.64405 R34 2.04412 -0.00015 0.00000 -0.00041 -0.00041 2.04370 R35 2.78136 -0.00011 0.00000 -0.00032 -0.00032 2.78104 R36 2.64824 0.00058 0.00000 0.00126 0.00126 2.64950 R37 2.64912 0.00097 0.00000 0.00212 0.00212 2.65124 R38 2.61902 -0.00044 0.00000 -0.00089 -0.00089 2.61813 R39 2.05199 -0.00076 0.00000 -0.00214 -0.00214 2.04985 R40 2.64863 0.00069 0.00000 0.00153 0.00153 2.65017 R41 2.05082 -0.00052 0.00000 -0.00146 -0.00146 2.04936 R42 2.64891 0.00067 0.00000 0.00147 0.00147 2.65038 R43 2.70280 -0.00072 0.00000 -0.00176 -0.00176 2.70104 R44 2.61872 -0.00090 0.00000 -0.00190 -0.00190 2.61682 R45 2.05103 -0.00042 0.00000 -0.00117 -0.00117 2.04986 R46 2.04980 -0.00044 0.00000 -0.00124 -0.00124 2.04855 A1 1.55201 -0.00027 0.00000 -0.00166 -0.00169 1.55032 A2 1.88766 0.00273 0.00000 0.01686 0.01686 1.90452 A3 1.78530 0.00114 0.00000 0.00655 0.00654 1.79185 A4 1.78219 0.00224 0.00000 0.00833 0.00833 1.79053 A5 1.91404 -0.00018 0.00000 -0.00166 -0.00167 1.91238 A6 2.10557 0.00156 0.00000 0.00674 0.00674 2.11231 A7 2.26280 -0.00138 0.00000 -0.00497 -0.00497 2.25783 A8 1.96190 -0.00171 0.00000 -0.00637 -0.00637 1.95553 A9 2.01567 -0.00259 0.00000 -0.01053 -0.01053 2.00514 A10 2.14806 0.00133 0.00000 0.00547 0.00547 2.15353 A11 2.11943 0.00126 0.00000 0.00506 0.00506 2.12449 A12 1.92754 -0.00061 0.00000 -0.00268 -0.00268 1.92486 A13 2.21295 0.00088 0.00000 0.00488 0.00488 2.21782 A14 2.14270 -0.00027 0.00000 -0.00219 -0.00219 2.14050 A15 1.96869 -0.00181 0.00000 -0.00811 -0.00810 1.96059 A16 1.87358 0.00077 0.00000 0.00489 0.00490 1.87848 A17 1.91111 0.00029 0.00000 -0.00081 -0.00081 1.91029 A18 1.91851 0.00048 0.00000 0.00305 0.00305 1.92157 A19 1.87915 0.00074 0.00000 0.00317 0.00315 1.88231 A20 1.91263 -0.00046 0.00000 -0.00222 -0.00223 1.91040 A21 1.83454 -0.00006 0.00000 0.00039 0.00043 1.83497 A22 1.94173 0.00019 0.00000 0.00758 0.00756 1.94929 A23 1.95143 0.00100 0.00000 0.01008 0.01006 1.96150 A24 1.92831 0.00029 0.00000 -0.00221 -0.00227 1.92604 A25 1.95608 -0.00143 0.00000 -0.01403 -0.01404 1.94203 A26 1.85374 0.00002 0.00000 -0.00175 -0.00185 1.85189 A27 2.09089 -0.00077 0.00000 -0.00260 -0.00259 2.08830 A28 2.11717 0.00164 0.00000 0.00694 0.00694 2.12412 A29 2.07333 -0.00087 0.00000 -0.00426 -0.00428 2.06905 A30 2.08784 -0.00098 0.00000 -0.00608 -0.00617 2.08167 A31 2.12868 -0.00002 0.00000 0.00049 0.00045 2.12913 A32 2.06364 0.00103 0.00000 0.00705 0.00701 2.07066 A33 2.07147 -0.00148 0.00000 -0.00482 -0.00489 2.06658 A34 2.09116 0.00027 0.00000 0.00211 0.00205 2.09321 A35 2.11837 0.00125 0.00000 0.00404 0.00397 2.12235 A36 2.03853 0.00343 0.00000 0.01585 0.01584 2.05437 A37 2.08352 -0.00186 0.00000 -0.00818 -0.00829 2.07523 A38 2.15815 -0.00152 0.00000 -0.00607 -0.00617 2.15199 A39 2.15683 -0.00910 0.00000 -0.03484 -0.03471 2.12212 A40 2.07714 -0.00267 0.00000 -0.01078 -0.01081 2.06632 A41 2.11906 -0.00361 0.00000 -0.01456 -0.01459 2.10448 A42 2.08591 0.00629 0.00000 0.02557 0.02561 2.11153 A43 2.23282 0.00029 0.00000 0.00136 0.00133 2.23415 A44 2.04609 -0.00028 0.00000 -0.00145 -0.00148 2.04461 A45 2.00416 -0.00000 0.00000 0.00028 0.00026 2.00442 A46 1.96393 0.00153 0.00000 0.00603 0.00602 1.96995 A47 2.18896 0.00013 0.00000 0.00037 0.00036 2.18932 A48 2.12930 -0.00167 0.00000 -0.00682 -0.00683 2.12246 A49 1.94528 0.00093 0.00000 0.00386 0.00384 1.94912 A50 2.10203 -0.00093 0.00000 -0.00481 -0.00480 2.09723 A51 2.23580 -0.00000 0.00000 0.00089 0.00090 2.23670 A52 2.00157 -0.00048 0.00000 -0.00179 -0.00180 1.99976 A53 2.08922 0.00115 0.00000 0.00454 0.00454 2.09376 A54 2.19232 -0.00067 0.00000 -0.00268 -0.00268 2.18964 A55 2.12703 -0.00137 0.00000 -0.00551 -0.00551 2.12152 A56 2.08094 0.00035 0.00000 0.00131 0.00131 2.08225 A57 2.07522 0.00102 0.00000 0.00420 0.00420 2.07942 A58 2.10845 -0.00067 0.00000 -0.00274 -0.00274 2.10571 A59 2.10348 0.00077 0.00000 0.00405 0.00405 2.10752 A60 2.07123 -0.00010 0.00000 -0.00130 -0.00130 2.06993 A61 2.09237 -0.00068 0.00000 -0.00273 -0.00273 2.08964 A62 2.10196 -0.00035 0.00000 -0.00289 -0.00289 2.09907 A63 2.08886 0.00103 0.00000 0.00562 0.00562 2.09447 A64 2.08964 0.00156 0.00000 0.00645 0.00646 2.09610 A65 2.09481 -0.00057 0.00000 -0.00238 -0.00238 2.09243 A66 2.09873 -0.00099 0.00000 -0.00407 -0.00407 2.09465 A67 2.09374 -0.00109 0.00000 -0.00473 -0.00472 2.08901 A68 2.08823 0.00110 0.00000 0.00576 0.00576 2.09400 A69 2.10121 -0.00000 0.00000 -0.00104 -0.00104 2.10018 A70 2.10695 -0.00014 0.00000 -0.00046 -0.00046 2.10648 A71 2.07305 0.00087 0.00000 0.00519 0.00519 2.07824 A72 2.10319 -0.00073 0.00000 -0.00473 -0.00473 2.09846 A73 3.13997 0.00011 0.00000 0.00594 0.00594 3.14591 A74 3.14125 0.00001 0.00000 0.00035 0.00035 3.14160 D1 -0.00381 -0.00012 0.00000 -0.00840 -0.00840 -0.01221 D2 3.09026 -0.00036 0.00000 -0.01838 -0.01843 3.07183 D3 -0.00398 0.00018 0.00000 0.01093 0.01091 0.00693 D4 3.12623 0.00013 0.00000 0.00643 0.00642 3.13264 D5 -2.91536 -0.00039 0.00000 0.00495 0.00495 -2.91040 D6 -0.82793 0.00002 0.00000 0.00656 0.00653 -0.82139 D7 1.24156 0.00083 0.00000 0.01607 0.01609 1.25766 D8 0.00326 -0.00009 0.00000 -0.00322 -0.00320 0.00006 D9 3.13743 -0.00007 0.00000 -0.00234 -0.00234 3.13509 D10 -0.00592 0.00005 0.00000 0.00182 0.00183 -0.00409 D11 3.13374 0.00017 0.00000 0.00609 0.00611 3.13985 D12 -0.00440 -0.00006 0.00000 -0.00179 -0.00180 -0.00620 D13 -3.10779 -0.00006 0.00000 -0.00422 -0.00423 -3.11202 D14 0.00069 0.00009 0.00000 0.00315 0.00314 0.00382 D15 -3.13361 0.00006 0.00000 0.00228 0.00229 -3.13133 D16 0.00688 -0.00000 0.00000 -0.00010 -0.00010 0.00678 D17 -3.13288 -0.00012 0.00000 -0.00417 -0.00416 -3.13704 D18 3.10578 0.00009 0.00000 0.00296 0.00295 3.10872 D19 -0.03398 -0.00003 0.00000 -0.00112 -0.00112 -0.03509 D20 1.78485 0.00001 0.00000 0.00075 0.00074 1.78559 D21 -0.33109 0.00001 0.00000 -0.00136 -0.00136 -0.33245 D22 -2.40616 -0.00003 0.00000 -0.00107 -0.00107 -2.40723 D23 -1.31001 -0.00004 0.00000 -0.00238 -0.00239 -1.31240 D24 2.85723 -0.00004 0.00000 -0.00449 -0.00449 2.85274 D25 0.78216 -0.00009 0.00000 -0.00420 -0.00420 0.77796 D26 0.01084 0.00003 0.00000 0.00335 0.00332 0.01417 D27 -3.08508 0.00021 0.00000 0.01273 0.01270 -3.07237 D28 -0.01428 0.00013 0.00000 0.00535 0.00533 -0.00894 D29 3.14008 0.00006 0.00000 0.00026 0.00023 3.14031 D30 1.14233 -0.00014 0.00000 -0.00284 -0.00285 1.13948 D31 -0.95401 -0.00049 0.00000 -0.01093 -0.01091 -0.96493 D32 -3.01762 0.00022 0.00000 0.00174 0.00173 -3.01589 D33 -3.05064 -0.00003 0.00000 0.00014 0.00013 -3.05051 D34 1.13621 -0.00037 0.00000 -0.00795 -0.00794 1.12827 D35 -0.92740 0.00034 0.00000 0.00472 0.00471 -0.92269 D36 -0.96816 0.00012 0.00000 0.00107 0.00107 -0.96709 D37 -3.06450 -0.00022 0.00000 -0.00701 -0.00700 -3.07149 D38 1.15508 0.00049 0.00000 0.00565 0.00565 1.16073 D39 -0.06835 0.00063 0.00000 0.06718 0.06718 -0.00117 D40 3.13839 0.00062 0.00000 0.06589 0.06588 -3.07892 D41 1.96239 0.00085 0.00000 0.07091 0.07092 2.03331 D42 -1.11406 0.00084 0.00000 0.06962 0.06962 -1.04444 D43 -2.19563 -0.00071 0.00000 0.05156 0.05156 -2.14407 D44 1.01111 -0.00072 0.00000 0.05027 0.05026 1.06136 D45 0.11940 -0.00021 0.00000 0.00660 0.00657 0.12597 D46 -3.00547 -0.00046 0.00000 -0.00789 -0.00791 -3.01338 D47 -1.93535 0.00015 0.00000 0.00869 0.00873 -1.92662 D48 1.22297 -0.00010 0.00000 -0.00579 -0.00575 1.21722 D49 2.24049 0.00062 0.00000 0.02067 0.02065 2.26114 D50 -0.88438 0.00037 0.00000 0.00618 0.00617 -0.87821 D51 -3.10331 -0.00014 0.00000 -0.00743 -0.00743 -3.11075 D52 -0.04668 0.00036 0.00000 0.01339 0.01338 -0.03330 D53 -0.02523 -0.00003 0.00000 -0.00576 -0.00576 -0.03099 D54 3.03141 0.00047 0.00000 0.01507 0.01505 3.04646 D55 0.06554 -0.00004 0.00000 -0.00226 -0.00227 0.06327 D56 -3.12508 0.00013 0.00000 0.00254 0.00252 -3.12256 D57 -3.01155 -0.00005 0.00000 -0.00359 -0.00361 -3.01516 D58 0.08102 0.00011 0.00000 0.00121 0.00118 0.08220 D59 -3.13714 -0.00032 0.00000 -0.01399 -0.01392 3.13212 D60 -0.06654 0.00026 0.00000 0.00790 0.00792 -0.05862 D61 0.08625 -0.00075 0.00000 -0.03375 -0.03374 0.05251 D62 -3.12633 -0.00017 0.00000 -0.01186 -0.01190 -3.13823 D63 -3.11421 0.00054 0.00000 0.01938 0.01943 -3.09479 D64 0.10723 -0.00005 0.00000 -0.00183 -0.00179 0.10543 D65 0.09916 0.00001 0.00000 -0.00248 -0.00246 0.09669 D66 -2.96259 -0.00057 0.00000 -0.02368 -0.02369 -2.98627 D67 -0.04212 -0.00009 0.00000 -0.00303 -0.00303 -0.04514 D68 3.01588 0.00051 0.00000 0.01913 0.01916 3.03504 D69 3.04383 0.00029 0.00000 0.00884 0.00881 3.05264 D70 -0.04752 0.00009 0.00000 0.00378 0.00377 -0.04376 D71 0.07647 0.00008 0.00000 0.00300 0.00298 0.07945 D72 -3.11690 -0.00009 0.00000 -0.00752 -0.00752 -3.12441 D73 -3.08151 0.00033 0.00000 0.01717 0.01717 -3.06434 D74 0.00831 0.00015 0.00000 0.00665 0.00667 0.01498 D75 0.01123 -0.00019 0.00000 -0.01177 -0.01178 -0.00055 D76 3.13918 -0.00010 0.00000 -0.00627 -0.00629 3.13290 D77 -3.11789 -0.00014 0.00000 -0.00680 -0.00680 -3.12468 D78 0.01007 -0.00004 0.00000 -0.00129 -0.00130 0.00877 D79 -3.04736 0.00000 0.00000 -0.00002 -0.00002 -3.04738 D80 0.09332 0.00001 0.00000 0.00014 0.00015 0.09347 D81 0.10850 -0.00008 0.00000 -0.00573 -0.00573 0.10276 D82 -3.03401 -0.00008 0.00000 -0.00557 -0.00557 -3.03958 D83 -3.13789 -0.00002 0.00000 -0.00074 -0.00073 -3.13863 D84 0.01312 -0.00005 0.00000 -0.00243 -0.00243 0.01069 D85 0.00460 -0.00002 0.00000 -0.00090 -0.00089 0.00371 D86 -3.12757 -0.00006 0.00000 -0.00259 -0.00259 -3.13016 D87 3.13805 0.00003 0.00000 0.00119 0.00119 3.13924 D88 -0.00296 0.00003 0.00000 0.00146 0.00146 -0.00150 D89 -0.00442 0.00003 0.00000 0.00134 0.00134 -0.00308 D90 3.13775 0.00004 0.00000 0.00161 0.00161 3.13936 D91 -0.00150 -0.00000 0.00000 -0.00013 -0.00013 -0.00163 D92 -3.13986 -0.00002 0.00000 -0.00064 -0.00064 -3.14049 D93 3.13085 0.00004 0.00000 0.00156 0.00156 3.13241 D94 -0.00751 0.00003 0.00000 0.00105 0.00105 -0.00646 D95 -0.00185 0.00002 0.00000 0.00073 0.00073 -0.00112 D96 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D97 3.13653 0.00003 0.00000 0.00122 0.00122 3.13775 D98 -0.00332 0.00001 0.00000 0.00050 0.00050 -0.00282 D99 0.00203 -0.00001 0.00000 -0.00029 -0.00029 0.00174 D100 -3.14030 -0.00001 0.00000 -0.00064 -0.00064 -3.14094 D101 -3.14131 0.00001 0.00000 0.00044 0.00044 -3.14087 D102 -0.00045 0.00000 0.00000 0.00008 0.00008 -0.00037 D103 0.00114 -0.00002 0.00000 -0.00076 -0.00076 0.00038 D104 -3.14105 -0.00002 0.00000 -0.00103 -0.00103 3.14111 D105 -3.13971 -0.00001 0.00000 -0.00041 -0.00041 -3.14012 D106 0.00129 -0.00002 0.00000 -0.00068 -0.00068 0.00061 Item Value Threshold Converged? Maximum Force 0.009102 0.000002 NO RMS Force 0.001431 0.000001 NO Maximum Displacement 0.193055 0.000006 NO RMS Displacement 0.037771 0.000004 NO Predicted change in Energy=-8.990096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188073 5.336963 7.728393 2 9 0 -0.375315 7.439494 1.472413 3 9 0 3.036880 10.158839 4.731932 4 8 0 2.697360 5.921382 5.026862 5 1 0 1.747532 5.739523 4.995730 6 7 0 5.169588 6.095638 1.631217 7 7 0 4.927569 8.148326 2.543156 8 7 0 4.744029 7.188622 3.480023 9 7 0 1.861145 7.713321 8.747177 10 7 0 -0.094764 9.164263 15.949155 11 6 0 5.182133 7.443985 1.455657 12 6 0 4.887497 5.973476 2.915565 13 6 0 4.401212 7.531294 4.837118 14 6 0 2.898142 7.314697 5.136692 15 6 0 2.015393 8.111582 4.108737 16 6 0 1.170971 7.416983 3.238022 17 6 0 0.422835 8.125950 2.308798 18 6 0 0.439915 9.525790 2.267038 19 6 0 1.314930 10.180412 3.104023 20 6 0 2.104433 9.500740 3.986217 21 6 0 2.538617 7.830703 6.471295 22 6 0 2.184016 7.107770 7.597926 23 6 0 1.766866 5.490896 9.359393 24 6 0 1.633109 6.832271 9.734233 25 6 0 1.265748 7.311040 11.076479 26 6 0 1.129254 6.429374 12.158049 27 6 0 0.779183 6.900145 13.413163 28 6 0 0.560861 8.272062 13.605329 29 6 0 0.697886 9.163297 12.531091 30 6 0 1.047447 8.681799 11.280679 31 6 0 0.199443 8.761444 14.898721 32 1 0 5.389274 7.918866 0.505758 33 1 0 4.780143 5.055033 3.474304 34 1 0 1.124376 6.334522 3.225259 35 1 0 -0.270375 10.041979 1.622322 36 1 0 2.545797 8.907631 6.604192 37 1 0 1.620818 4.609239 9.968451 38 1 0 1.302225 5.365963 12.032018 39 1 0 0.676305 6.212800 14.245665 40 1 0 0.529148 10.224145 12.682066 41 1 0 1.155320 9.362767 10.444136 42 1 0 4.666353 8.575503 4.990386 43 1 0 4.973630 6.905469 5.526155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080176 0.000000 3 F 5.740186 5.446317 0.000000 4 O 2.810549 4.937622 4.261255 0.000000 5 H 2.797065 4.450860 4.611113 0.967581 0.000000 6 N 6.829391 5.707636 5.538274 4.203889 4.812196 7 N 6.503482 5.456144 3.522443 4.012718 4.682957 8 N 5.292467 5.504645 3.647440 2.861375 3.657356 9 N 2.606124 7.615703 4.846143 4.213199 4.240535 10 N 9.350962 14.581824 11.688561 11.730673 11.623270 11 C 7.262999 5.557475 4.765135 4.609330 5.218600 12 C 5.554760 5.650583 4.923538 3.042531 3.773752 13 C 4.251181 5.843362 2.962509 2.351793 3.205872 14 C 3.336547 4.915083 2.876147 1.411985 1.955747 15 C 4.564016 3.621794 2.371301 2.470832 2.546600 16 C 5.052169 2.347101 3.637466 2.786868 2.497165 17 C 6.345590 1.344547 4.103345 4.173901 3.830073 18 C 7.101318 2.376690 3.636025 5.069955 4.846797 19 C 6.753235 3.609945 2.369740 4.873167 4.846359 20 C 5.598921 4.088654 1.363320 3.774428 3.910659 21 C 2.814590 5.799385 2.948537 2.399394 2.678832 22 C 1.775612 6.646964 4.272039 2.877744 2.972212 23 C 1.691530 8.401811 6.694477 4.452186 4.370783 24 C 2.562680 8.524093 6.169250 4.911384 4.864217 25 C 3.994664 9.744110 7.176360 6.370128 6.298991 26 C 4.683622 10.838215 8.526146 7.319210 7.221979 27 C 6.061776 12.008551 9.543587 8.658373 8.552071 28 C 6.767644 12.197429 9.403605 9.147700 9.052466 29 C 6.318813 11.243559 8.202980 8.415542 8.343000 30 C 5.010758 9.988477 7.001827 7.032236 6.974790 31 C 8.191174 13.503468 10.647411 10.571619 10.468898 32 H 8.311460 5.864699 5.330270 5.628208 6.178322 33 H 4.989548 6.022622 5.537999 2.738428 3.461213 34 H 4.733370 2.557832 4.533556 2.427084 1.968989 35 H 8.091060 2.608910 4.541065 6.113728 5.827775 36 H 3.760514 6.084693 2.304787 3.380625 3.641605 37 H 2.422647 9.174833 7.760439 5.224936 5.101132 38 H 4.393946 10.891233 8.903480 7.164294 7.060255 39 H 6.747397 12.875040 10.566677 9.442241 9.323777 40 H 7.153702 11.585709 8.336523 9.045278 8.981984 41 H 4.964770 9.302346 6.066571 6.600597 6.569912 42 H 4.911893 6.251805 2.286686 3.304939 4.069684 43 H 3.881932 6.732698 3.868618 2.529650 3.471093 6 7 8 9 10 6 N 0.000000 7 N 2.259145 0.000000 8 N 2.189474 1.353675 0.000000 9 N 8.012464 6.934123 6.027375 0.000000 10 N 15.560630 14.351890 13.520219 7.602585 0.000000 11 C 1.359786 1.320437 2.086912 8.016718 15.519873 12 C 1.320625 2.206868 1.347507 6.796585 14.313578 13 C 3.595736 2.433114 1.441061 4.666223 12.097840 14 C 4.351313 3.397048 2.483495 3.777548 11.370476 15 C 4.488995 3.306533 2.948320 4.658061 12.072961 16 C 4.507407 3.889695 3.588518 5.560121 12.892942 17 C 5.207008 4.510881 4.574174 6.609971 13.689607 18 C 5.877075 4.702413 5.045699 6.877291 13.697332 19 C 5.806283 4.182715 4.566279 6.183048 12.962145 20 C 5.151303 3.446962 3.545362 5.091247 12.168055 21 C 5.775709 4.608497 3.771448 2.377475 9.926878 22 C 6.748309 5.844702 4.849467 1.338550 8.897473 23 C 8.465751 7.969508 6.805349 2.307134 7.770730 24 C 8.871764 8.018545 6.994281 1.342583 6.859226 25 C 10.292237 9.323496 8.355811 2.437617 5.387801 26 C 11.280509 10.479893 9.431395 3.717288 4.832217 27 C 12.599093 11.701458 10.699089 4.858325 3.510166 28 C 13.013707 11.893491 11.008841 5.060096 2.592177 29 C 12.174313 10.894000 10.109028 4.215876 3.508768 30 C 10.807053 9.575189 8.760396 2.831729 4.830329 31 C 14.416502 13.243529 12.390065 6.457655 1.162855 32 H 2.153852 2.101622 3.129831 8.967214 16.435455 33 H 2.152091 3.233765 2.133903 6.587127 14.009725 34 H 4.354512 4.268422 3.727772 5.738945 13.091648 35 H 6.720631 5.608251 6.061101 7.792919 14.354768 36 H 6.286658 4.768794 4.188992 2.547059 9.714255 37 H 9.182190 8.865367 7.649011 3.344337 7.711050 38 H 11.120503 10.532007 9.397060 4.075864 5.632283 39 H 13.391327 12.600326 11.549791 5.821407 3.493932 40 H 12.676731 11.245115 10.566798 4.854050 3.490915 41 H 10.220373 8.839130 8.130475 2.469521 5.648658 42 H 4.205590 2.497928 2.051991 4.767183 11.962838 43 H 3.983060 3.231887 2.078352 4.551393 11.808035 11 12 13 14 15 11 C 0.000000 12 C 2.092973 0.000000 13 C 3.471562 2.521039 0.000000 14 C 4.333976 3.269527 1.547862 0.000000 15 C 4.184825 3.774141 2.561134 1.571931 0.000000 16 C 4.389416 4.000032 3.606194 2.568761 1.397734 17 C 4.883015 4.993447 4.751158 3.844770 2.403377 18 C 5.242221 5.728918 5.125934 4.377982 2.806059 19 C 5.016014 5.522414 4.421152 3.853652 2.404195 20 C 4.483995 4.618802 3.142920 2.594678 1.397390 21 C 5.682811 4.648628 2.495884 1.475359 2.436050 22 C 6.843187 5.524485 3.566145 2.571083 3.634627 23 C 8.828796 7.175942 5.617292 4.736796 5.873598 24 C 9.027989 7.604131 5.668577 4.792748 5.781781 25 C 10.388261 9.028104 6.986363 6.160016 7.053529 26 C 11.488971 9.987780 8.094193 7.294671 8.270822 27 C 12.753967 11.310903 9.330916 8.553468 9.464045 28 C 13.025222 11.759011 9.600967 8.837265 9.608678 29 C 12.071857 10.962944 8.693404 7.933195 8.589411 30 C 10.731210 9.594589 7.354650 6.560688 7.259396 31 C 14.397182 13.166117 10.972875 10.230995 10.961011 32 H 1.082001 3.137433 4.459502 5.293043 4.939804 33 H 3.153351 1.080395 2.851793 3.378098 4.169994 34 H 4.563747 3.793065 3.842917 2.785779 2.175405 35 H 6.042118 6.695434 6.201789 5.461536 3.890170 36 H 5.966568 5.262964 2.908508 2.194343 2.672512 37 H 9.653310 7.891485 6.526834 5.683041 6.838008 38 H 11.455622 9.814936 8.127667 7.340984 8.415785 39 H 13.616263 12.089772 10.204612 9.440558 10.399801 40 H 12.466427 11.508602 9.153552 8.426724 8.953983 41 H 10.034426 9.060675 6.732664 5.949873 6.514789 42 H 3.747088 3.335315 1.088193 2.176605 2.831982 43 H 4.111256 2.773303 1.092744 2.150999 3.494990 16 17 18 19 20 16 C 0.000000 17 C 1.387731 0.000000 18 C 2.433992 1.400567 0.000000 19 C 2.770418 2.376769 1.376490 0.000000 20 C 2.402746 2.744367 2.393078 1.365114 0.000000 21 C 3.534922 4.678684 4.995363 4.284515 3.025418 22 C 4.486718 5.666861 6.107951 5.512858 4.333253 23 C 6.444849 7.645967 8.266962 7.831058 6.712959 24 C 6.538824 7.633836 8.027313 7.434446 6.354728 25 C 7.839746 8.845723 9.121040 8.473239 7.467931 26 C 8.974631 10.019239 10.387256 9.802049 8.784253 27 C 10.195789 11.177500 11.456231 10.831692 9.868470 28 C 10.420386 11.298319 11.408037 10.699900 9.819348 29 C 9.467552 10.278473 10.273691 9.501836 8.666436 30 C 8.142441 9.010758 9.073430 8.317157 7.416000 31 C 11.778087 12.607931 12.657072 11.932003 11.102175 32 H 5.050865 5.287660 5.493675 5.335340 5.040446 33 H 4.319811 5.456653 6.346869 6.197929 5.214000 34 H 1.083538 2.131026 3.401597 3.852516 3.400662 35 H 3.402730 2.150107 1.089322 2.174348 3.394209 36 H 3.929794 4.854730 4.860840 3.922524 2.720363 37 H 7.306467 8.513090 9.212967 8.846011 7.742596 38 H 9.030962 10.145534 10.649064 10.143382 9.081566 39 H 11.084356 12.091864 12.430579 11.844239 10.867676 40 H 9.873300 10.583875 10.438796 9.610321 8.866940 41 H 7.464208 8.261354 8.209952 7.387238 6.528750 42 H 4.078069 5.039887 5.116879 4.167270 2.903077 43 H 4.467373 5.705321 6.167860 5.475223 4.164028 21 22 23 24 25 21 C 0.000000 22 C 1.384800 0.000000 23 C 3.796236 2.427151 0.000000 24 C 3.530379 2.223332 1.399172 0.000000 25 C 4.806034 3.603452 2.551945 1.471665 0.000000 26 C 6.024052 4.729426 3.019895 2.508202 1.402055 27 C 7.221571 5.986121 4.403925 3.777343 2.421915 28 C 7.416250 6.330806 5.217021 4.267095 2.795624 29 C 6.471880 5.547061 4.968794 3.759087 2.422647 30 C 5.106675 4.163175 3.793516 2.480978 1.402973 31 C 8.795426 7.744338 6.620986 5.696406 4.224951 32 H 6.612234 7.824985 9.869333 10.022685 11.362793 33 H 4.659478 5.287520 6.626017 7.228355 8.673731 34 H 3.843876 4.565191 6.225118 6.547771 7.912979 35 H 6.024344 7.095172 9.204617 8.929087 9.959859 36 H 1.085121 2.087556 4.457795 3.864877 4.918229 37 H 4.842549 3.489877 1.081481 2.235370 2.941688 38 H 6.206871 4.844855 2.715589 2.745789 2.167420 39 H 8.156387 6.875071 5.058273 4.653196 3.405483 40 H 6.952712 6.188607 5.914029 4.627445 3.406856 41 H 4.477075 3.774141 4.067191 2.671265 2.149799 42 H 2.697236 3.887866 6.083589 5.894363 7.085444 43 H 2.771035 3.480677 5.194042 5.373301 6.687225 26 27 28 29 30 26 C 0.000000 27 C 1.385456 0.000000 28 C 2.411056 1.402408 0.000000 29 C 2.792772 2.430332 1.402520 0.000000 30 C 2.418655 2.791728 2.410114 1.384761 0.000000 31 C 3.716770 2.451003 1.429329 2.452673 3.716945 32 H 12.495689 13.743793 13.965568 12.967897 11.641841 33 H 9.519729 10.871663 11.436315 10.750258 9.382215 34 H 8.933295 10.209431 10.574378 9.735624 8.390794 35 H 11.225481 12.247311 12.141500 10.986849 9.842287 36 H 6.244492 7.315259 7.304782 6.213555 4.915850 37 H 2.889441 4.221688 5.269409 5.306446 4.316995 38 H 1.084733 2.129519 3.386789 3.877376 3.409427 39 H 2.147139 1.084475 2.159610 3.412574 3.876190 40 H 3.877500 3.412623 2.159641 1.084742 2.147405 41 H 3.397495 3.875707 3.396492 2.145790 1.084047 42 H 8.276010 9.426563 9.548005 8.541456 7.257794 43 H 7.680359 8.932991 9.306620 8.511693 7.189215 31 32 33 34 35 31 C 0.000000 32 H 15.323239 0.000000 33 H 12.854478 4.169513 0.000000 34 H 11.958895 5.300489 3.881205 0.000000 35 H 13.346283 6.147028 7.335340 4.273169 0.000000 36 H 8.621250 6.801023 5.443438 4.478674 5.834090 37 H 6.600658 10.709689 7.235607 6.978087 10.136526 38 H 4.578581 12.493036 9.242677 8.861645 11.519548 39 H 2.673849 14.625586 11.584651 11.030183 13.225264 40 H 2.676146 13.311559 11.383038 10.242785 11.090102 41 H 4.595499 10.898742 8.959603 7.828372 8.962050 42 H 10.870279 4.589735 3.834731 4.547887 6.153511 43 H 10.680941 5.138493 2.769773 4.520715 7.251014 36 37 38 39 40 36 H 0.000000 37 H 5.536244 0.000000 38 H 6.599332 2.220911 0.000000 39 H 8.315601 4.664555 2.451355 0.000000 40 H 6.537631 6.331083 4.962070 4.307829 0.000000 41 H 4.109227 4.799896 4.303184 4.960179 2.478385 42 H 2.685412 7.056037 8.438193 10.351959 8.887993 43 H 3.326438 6.020633 7.627290 9.745597 9.053955 41 42 43 41 H 0.000000 42 H 6.533800 0.000000 43 H 6.693605 1.780584 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3144561 0.0582613 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 2801.0775438123 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.043076 0.016970 -0.009516 Rot= 0.999999 -0.000218 -0.000097 0.001481 Ang= -0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 37319187. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1712 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2849 2603. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54695451 A.U. after 13 cycles NFock= 13 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 -0.000248489 0.001708429 0.002367909 2 9 -0.001438446 -0.001025949 -0.001134954 3 9 0.001646496 0.001768210 0.002878328 4 8 -0.000010217 0.002259594 0.001138096 5 1 0.000649647 -0.000042053 0.000256582 6 7 0.000517751 -0.001098797 -0.001145372 7 7 0.000159623 0.001558009 0.001087433 8 7 0.000323145 0.000269141 -0.002858168 9 7 -0.000652820 -0.001191543 0.002582055 10 7 -0.000010147 -0.000144418 0.000092975 11 6 -0.000757588 -0.001617652 0.002265402 12 6 -0.000009082 0.000769500 0.000214522 13 6 0.000897055 0.000255918 0.001368544 14 6 -0.001368733 -0.002353275 -0.002855014 15 6 0.002649143 0.000239182 0.002709390 16 6 -0.000366325 -0.000256908 -0.000511020 17 6 0.001185251 0.002922530 0.000762573 18 6 -0.000504484 -0.005881810 0.000025005 19 6 0.001717743 0.008553244 0.000818460 20 6 -0.005024851 -0.006639954 -0.003381716 21 6 -0.000140528 0.000092641 0.000649157 22 6 0.000409688 -0.001192077 -0.002922179 23 6 0.000258855 -0.002484921 -0.003285904 24 6 0.000288857 0.004108592 0.000214597 25 6 -0.000128430 -0.000082004 0.000350281 26 6 0.000163322 -0.000246349 -0.000637664 27 6 -0.000192300 0.000531976 0.000611625 28 6 0.000167598 -0.000774241 -0.000366271 29 6 -0.000170724 0.000344500 0.000471013 30 6 0.000257835 -0.000655558 -0.000544300 31 6 -0.000039492 0.000452748 0.000061776 32 1 -0.000106334 -0.000054911 0.000216690 33 1 0.000025224 -0.000004648 -0.000212132 34 1 -0.000517791 0.000200496 -0.000272044 35 1 -0.000080683 -0.000045378 -0.000273906 36 1 0.000328324 0.000426076 -0.000388198 37 1 0.000044746 -0.000024473 0.000106224 38 1 -0.000061983 0.000092529 0.000066200 39 1 0.000006972 0.000037791 -0.000050553 40 1 0.000020783 -0.000109783 -0.000023372 41 1 -0.000032275 0.000089704 0.000021569 42 1 0.000039015 -0.000558542 -0.000171823 43 1 0.000104651 -0.000195568 -0.000301815 ------------------------------------------------------------------- Cartesian Forces: Max 0.008553244 RMS 0.001651978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004983103 RMS 0.000835586 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.59D-04 DEPred=-8.99D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 5.0454D-01 5.6758D-01 Trust test= 1.07D+00 RLast= 1.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00364 0.01098 0.01138 0.01177 Eigenvalues --- 0.01336 0.01516 0.01538 0.01582 0.01688 Eigenvalues --- 0.01695 0.01701 0.01784 0.01820 0.01932 Eigenvalues --- 0.01996 0.02045 0.02067 0.02069 0.02129 Eigenvalues --- 0.02137 0.02154 0.02171 0.02172 0.02177 Eigenvalues --- 0.02203 0.02206 0.02217 0.02237 0.02243 Eigenvalues --- 0.02255 0.02307 0.02412 0.02453 0.02469 Eigenvalues --- 0.02516 0.02561 0.04301 0.05488 0.05594 Eigenvalues --- 0.06618 0.07614 0.09404 0.12276 0.12870 Eigenvalues --- 0.15980 0.15983 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16090 Eigenvalues --- 0.16526 0.17200 0.18307 0.22002 0.22019 Eigenvalues --- 0.22109 0.22971 0.23471 0.23545 0.23668 Eigenvalues --- 0.23831 0.24073 0.24529 0.24957 0.24970 Eigenvalues --- 0.24978 0.24982 0.24987 0.24999 0.24999 Eigenvalues --- 0.25000 0.25872 0.27416 0.27612 0.28691 Eigenvalues --- 0.34099 0.34344 0.34946 0.34956 0.35106 Eigenvalues --- 0.35298 0.35354 0.35369 0.35422 0.35447 Eigenvalues --- 0.35522 0.35532 0.35783 0.35797 0.35881 Eigenvalues --- 0.39664 0.40977 0.41585 0.42346 0.42436 Eigenvalues --- 0.42827 0.43859 0.44231 0.45355 0.45430 Eigenvalues --- 0.46427 0.46573 0.46635 0.46882 0.47517 Eigenvalues --- 0.48209 0.48698 0.51556 0.51745 0.52372 Eigenvalues --- 0.53433 0.53809 0.53966 0.55638 0.56907 Eigenvalues --- 0.59298 0.62846 1.26279 RFO step: Lambda=-2.47520028D-03 EMin= 2.29848797D-03 Quartic linear search produced a step of 0.10921. Iteration 1 RMS(Cart)= 0.10505781 RMS(Int)= 0.00610751 Iteration 2 RMS(Cart)= 0.01103284 RMS(Int)= 0.00011377 Iteration 3 RMS(Cart)= 0.00010772 RMS(Int)= 0.00010006 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35542 -0.00132 -0.00074 -0.01502 -0.01576 3.33966 R2 3.19653 -0.00226 -0.00183 -0.03117 -0.03300 3.16352 R3 2.54082 0.00208 0.00089 0.01582 0.01671 2.55753 R4 2.57630 0.00356 0.00107 0.02177 0.02284 2.59914 R5 1.82846 -0.00064 -0.00052 -0.00809 -0.00860 1.81986 R6 2.66827 -0.00239 -0.00030 -0.01034 -0.01064 2.65762 R7 2.56962 -0.00015 0.00007 0.00064 0.00071 2.57034 R8 2.49562 -0.00063 0.00082 0.00942 0.01023 2.50585 R9 2.55808 -0.00146 0.00023 -0.00016 0.00008 2.55815 R10 2.49526 0.00022 0.00009 0.00165 0.00174 2.49700 R11 2.54642 -0.00000 -0.00065 -0.00839 -0.00903 2.53739 R12 2.72321 0.00048 0.00044 0.00717 0.00762 2.73083 R13 2.52949 0.00187 0.00028 0.00752 0.00781 2.53730 R14 2.53711 -0.00154 -0.00063 -0.01139 -0.01201 2.52510 R15 2.19748 0.00004 0.00010 0.00140 0.00150 2.19898 R16 2.04469 -0.00024 0.00004 -0.00030 -0.00026 2.04443 R17 2.04165 -0.00011 -0.00011 -0.00179 -0.00190 2.03975 R18 2.92504 0.00098 0.00005 0.00482 0.00487 2.92991 R19 2.05639 -0.00055 -0.00015 -0.00381 -0.00396 2.05243 R20 2.06499 -0.00002 -0.00036 -0.00478 -0.00514 2.05984 R21 2.97052 -0.00074 0.00013 -0.00168 -0.00155 2.96897 R22 2.78803 -0.00029 -0.00002 -0.00120 -0.00122 2.78680 R23 2.64133 0.00061 -0.00021 -0.00134 -0.00167 2.63967 R24 2.64068 -0.00069 0.00025 0.00153 0.00188 2.64257 R25 2.62243 -0.00022 -0.00012 -0.00233 -0.00266 2.61977 R26 2.04759 -0.00018 -0.00007 -0.00145 -0.00152 2.04608 R27 2.64669 -0.00170 0.00015 -0.00250 -0.00244 2.64425 R28 2.60119 0.00327 0.00131 0.02473 0.02616 2.62735 R29 2.05852 0.00019 0.00010 0.00193 0.00203 2.06055 R30 2.57969 0.00185 0.00052 0.01109 0.01182 2.59151 R31 2.61689 -0.00098 -0.00055 -0.00953 -0.01008 2.60681 R32 2.05058 0.00038 0.00006 0.00202 0.00208 2.05266 R33 2.64405 0.00230 0.00102 0.01901 0.02003 2.66408 R34 2.04370 0.00007 -0.00005 -0.00034 -0.00038 2.04332 R35 2.78104 -0.00010 -0.00003 -0.00077 -0.00081 2.78024 R36 2.64950 -0.00008 0.00014 0.00158 0.00172 2.65122 R37 2.65124 -0.00043 0.00023 0.00187 0.00210 2.65334 R38 2.61813 0.00051 -0.00010 0.00001 -0.00009 2.61805 R39 2.04985 -0.00011 -0.00023 -0.00339 -0.00362 2.04623 R40 2.65017 -0.00042 0.00017 0.00107 0.00124 2.65140 R41 2.04936 -0.00006 -0.00016 -0.00226 -0.00242 2.04694 R42 2.65038 -0.00006 0.00016 0.00190 0.00206 2.65244 R43 2.70104 0.00026 -0.00019 -0.00174 -0.00193 2.69911 R44 2.61682 0.00038 -0.00021 -0.00175 -0.00196 2.61486 R45 2.04986 -0.00011 -0.00013 -0.00203 -0.00216 2.04771 R46 2.04855 0.00004 -0.00014 -0.00163 -0.00177 2.04678 A1 1.55032 0.00070 -0.00018 0.00043 0.00022 1.55054 A2 1.90452 0.00027 0.00184 0.02550 0.02734 1.93186 A3 1.79185 -0.00164 0.00071 0.00130 0.00202 1.79387 A4 1.79053 -0.00179 0.00091 0.00279 0.00371 1.79423 A5 1.91238 0.00106 -0.00018 0.00234 0.00215 1.91453 A6 2.11231 -0.00018 0.00074 0.00883 0.00955 2.12187 A7 2.25783 -0.00087 -0.00054 -0.01087 -0.01143 2.24640 A8 1.95553 0.00023 -0.00070 -0.00734 -0.00800 1.94753 A9 2.00514 0.00197 -0.00115 -0.00451 -0.00566 1.99948 A10 2.15353 -0.00093 0.00060 0.00293 0.00353 2.15706 A11 2.12449 -0.00104 0.00055 0.00155 0.00210 2.12659 A12 1.92486 0.00040 -0.00029 -0.00190 -0.00220 1.92266 A13 2.21782 -0.00038 0.00053 0.00452 0.00505 2.22287 A14 2.14050 -0.00001 -0.00024 -0.00263 -0.00288 2.13762 A15 1.96059 -0.00006 -0.00089 -0.01200 -0.01289 1.94770 A16 1.87848 0.00000 0.00054 0.00782 0.00840 1.88688 A17 1.91029 -0.00029 -0.00009 -0.00636 -0.00646 1.90384 A18 1.92157 0.00021 0.00033 0.00804 0.00839 1.92996 A19 1.88231 0.00011 0.00034 0.00442 0.00468 1.88699 A20 1.91040 0.00002 -0.00024 -0.00199 -0.00225 1.90816 A21 1.83497 -0.00093 0.00005 -0.00297 -0.00300 1.83197 A22 1.94929 0.00077 0.00083 0.02062 0.02143 1.97072 A23 1.96150 0.00032 0.00110 0.01172 0.01279 1.97429 A24 1.92604 0.00138 -0.00025 0.00904 0.00847 1.93451 A25 1.94203 0.00002 -0.00153 -0.02317 -0.02471 1.91732 A26 1.85189 -0.00146 -0.00020 -0.01476 -0.01507 1.83681 A27 2.08830 0.00135 -0.00028 0.00333 0.00289 2.09119 A28 2.12412 -0.00034 0.00076 0.00874 0.00934 2.13345 A29 2.06905 -0.00099 -0.00047 -0.01032 -0.01092 2.05813 A30 2.08167 -0.00036 -0.00067 -0.01172 -0.01280 2.06887 A31 2.12913 0.00075 0.00005 0.00607 0.00617 2.13529 A32 2.07066 -0.00040 0.00077 0.00691 0.00774 2.07840 A33 2.06658 -0.00033 -0.00053 -0.00827 -0.00875 2.05784 A34 2.09321 -0.00041 0.00022 0.00106 0.00134 2.09455 A35 2.12235 0.00073 0.00043 0.00808 0.00815 2.13050 A36 2.05437 0.00210 0.00173 0.03340 0.03513 2.08950 A37 2.07523 -0.00121 -0.00091 -0.01883 -0.01985 2.05538 A38 2.15199 -0.00089 -0.00067 -0.01359 -0.01438 2.13761 A39 2.12212 -0.00498 -0.00379 -0.07103 -0.07424 2.04788 A40 2.06632 -0.00189 -0.00118 -0.02397 -0.02565 2.04068 A41 2.10448 -0.00161 -0.00159 -0.02795 -0.03004 2.07444 A42 2.11153 0.00354 0.00280 0.05369 0.05654 2.16807 A43 2.23415 -0.00061 0.00015 -0.00140 -0.00129 2.23286 A44 2.04461 -0.00022 -0.00016 -0.00432 -0.00451 2.04010 A45 2.00442 0.00083 0.00003 0.00575 0.00574 2.01016 A46 1.96995 -0.00044 0.00066 0.00663 0.00727 1.97721 A47 2.18932 -0.00039 0.00004 -0.00148 -0.00147 2.18784 A48 2.12246 0.00083 -0.00075 -0.00579 -0.00657 2.11590 A49 1.94912 0.00015 0.00042 0.00585 0.00625 1.95537 A50 2.09723 -0.00001 -0.00052 -0.00640 -0.00693 2.09030 A51 2.23670 -0.00013 0.00010 0.00069 0.00078 2.23748 A52 1.99976 -0.00064 -0.00020 -0.00551 -0.00569 1.99407 A53 2.09376 0.00080 0.00050 0.01011 0.01060 2.10435 A54 2.18964 -0.00017 -0.00029 -0.00461 -0.00491 2.18473 A55 2.12152 0.00011 -0.00060 -0.00724 -0.00784 2.11368 A56 2.08225 -0.00019 0.00014 0.00093 0.00107 2.08332 A57 2.07942 0.00008 0.00046 0.00631 0.00676 2.08618 A58 2.10571 -0.00006 -0.00030 -0.00413 -0.00443 2.10127 A59 2.10752 0.00010 0.00044 0.00628 0.00672 2.11425 A60 2.06993 -0.00003 -0.00014 -0.00213 -0.00227 2.06765 A61 2.08964 -0.00005 -0.00030 -0.00405 -0.00434 2.08530 A62 2.09907 0.00002 -0.00032 -0.00394 -0.00426 2.09481 A63 2.09447 0.00003 0.00061 0.00799 0.00860 2.10308 A64 2.09610 0.00009 0.00071 0.00951 0.01022 2.10632 A65 2.09243 0.00009 -0.00026 -0.00296 -0.00322 2.08922 A66 2.09465 -0.00017 -0.00044 -0.00656 -0.00700 2.08765 A67 2.08901 -0.00005 -0.00052 -0.00689 -0.00740 2.08161 A68 2.09400 0.00003 0.00063 0.00826 0.00889 2.10288 A69 2.10018 0.00001 -0.00011 -0.00137 -0.00148 2.09869 A70 2.10648 -0.00001 -0.00005 -0.00075 -0.00080 2.10569 A71 2.07824 0.00010 0.00057 0.00797 0.00854 2.08678 A72 2.09846 -0.00008 -0.00052 -0.00722 -0.00774 2.09072 A73 3.14591 -0.00037 0.00065 -0.01540 -0.01475 3.13116 A74 3.14160 -0.00002 0.00004 -0.00065 -0.00061 3.14099 D1 -0.01221 0.00021 -0.00092 0.00418 0.00328 -0.00893 D2 3.07183 0.00022 -0.00201 -0.00850 -0.01055 3.06128 D3 0.00693 -0.00024 0.00119 -0.00289 -0.00171 0.00523 D4 3.13264 -0.00001 0.00070 0.00574 0.00640 3.13904 D5 -2.91040 -0.00077 0.00054 -0.01313 -0.01259 -2.92300 D6 -0.82139 0.00073 0.00071 0.00702 0.00759 -0.81380 D7 1.25766 -0.00038 0.00176 0.01044 0.01233 1.26999 D8 0.00006 0.00015 -0.00035 0.00271 0.00237 0.00243 D9 3.13509 0.00004 -0.00026 -0.00172 -0.00198 3.13311 D10 -0.00409 -0.00006 0.00020 0.00011 0.00030 -0.00379 D11 3.13985 -0.00004 0.00067 0.00599 0.00666 -3.13667 D12 -0.00620 0.00012 -0.00020 0.00405 0.00388 -0.00232 D13 -3.11202 0.00007 -0.00046 -0.00366 -0.00419 -3.11621 D14 0.00382 -0.00017 0.00034 -0.00426 -0.00392 -0.00010 D15 -3.13133 -0.00006 0.00025 0.00009 0.00033 -3.13099 D16 0.00678 -0.00003 -0.00001 -0.00273 -0.00274 0.00404 D17 -3.13704 -0.00005 -0.00045 -0.00829 -0.00872 3.13743 D18 3.10872 0.00005 0.00032 0.00638 0.00666 3.11539 D19 -0.03509 0.00004 -0.00012 0.00083 0.00068 -0.03441 D20 1.78559 0.00017 0.00008 0.00806 0.00810 1.79370 D21 -0.33245 -0.00006 -0.00015 0.00022 0.00007 -0.33238 D22 -2.40723 0.00008 -0.00012 0.00162 0.00154 -2.40569 D23 -1.31240 0.00006 -0.00026 -0.00177 -0.00207 -1.31447 D24 2.85274 -0.00017 -0.00049 -0.00961 -0.01010 2.84263 D25 0.77796 -0.00003 -0.00046 -0.00821 -0.00864 0.76932 D26 0.01417 -0.00012 0.00036 -0.00436 -0.00402 0.01015 D27 -3.07237 -0.00008 0.00139 0.00762 0.00901 -3.06337 D28 -0.00894 -0.00007 0.00058 0.00221 0.00278 -0.00616 D29 3.14031 0.00003 0.00002 0.00286 0.00286 -3.14001 D30 1.13948 0.00025 -0.00031 -0.00546 -0.00582 1.13366 D31 -0.96493 -0.00085 -0.00119 -0.03311 -0.03431 -0.99924 D32 -3.01589 0.00008 0.00019 -0.00613 -0.00587 -3.02176 D33 -3.05051 0.00036 0.00001 0.00204 0.00199 -3.04852 D34 1.12827 -0.00074 -0.00087 -0.02561 -0.02650 1.10177 D35 -0.92269 0.00019 0.00051 0.00137 0.00193 -0.92076 D36 -0.96709 0.00058 0.00012 0.00692 0.00700 -0.96009 D37 -3.07149 -0.00053 -0.00076 -0.02073 -0.02149 -3.09298 D38 1.16073 0.00040 0.00062 0.00625 0.00694 1.16768 D39 -0.00117 -0.00075 0.00734 -0.15957 -0.15228 -0.15344 D40 -3.07892 -0.00116 0.00720 -0.19187 -0.18486 3.01941 D41 2.03331 -0.00057 0.00775 -0.14490 -0.13699 1.89632 D42 -1.04444 -0.00097 0.00760 -0.17720 -0.16957 -1.21401 D43 -2.14407 -0.00065 0.00563 -0.17664 -0.17092 -2.31499 D44 1.06136 -0.00106 0.00549 -0.20894 -0.20350 0.85786 D45 0.12597 -0.00058 0.00072 -0.01517 -0.01450 0.11147 D46 -3.01338 -0.00053 -0.00086 -0.02887 -0.02975 -3.04313 D47 -1.92662 0.00037 0.00095 -0.00360 -0.00246 -1.92908 D48 1.21722 0.00042 -0.00063 -0.01729 -0.01771 1.19951 D49 2.26114 -0.00041 0.00226 0.00753 0.00961 2.27075 D50 -0.87821 -0.00035 0.00067 -0.00617 -0.00564 -0.88385 D51 -3.11075 0.00004 -0.00081 -0.01442 -0.01531 -3.12606 D52 -0.03330 -0.00002 0.00146 0.00904 0.01044 -0.02285 D53 -0.03099 0.00045 -0.00063 0.01754 0.01659 -0.01440 D54 3.04646 0.00039 0.00164 0.04100 0.04235 3.08881 D55 0.06327 -0.00072 -0.00025 -0.03258 -0.03298 0.03029 D56 -3.12256 0.00015 0.00028 0.01230 0.01238 -3.11018 D57 -3.01516 -0.00120 -0.00039 -0.06501 -0.06544 -3.08060 D58 0.08220 -0.00033 0.00013 -0.02013 -0.02008 0.06212 D59 3.13212 0.00005 -0.00152 -0.01820 -0.01979 3.11233 D60 -0.05862 -0.00006 0.00086 0.00233 0.00298 -0.05564 D61 0.05251 0.00006 -0.00369 -0.04087 -0.04467 0.00784 D62 -3.13823 -0.00005 -0.00130 -0.02034 -0.02190 3.12306 D63 -3.09479 -0.00028 0.00212 0.00634 0.00833 -3.08646 D64 0.10543 -0.00016 -0.00020 -0.01110 -0.01134 0.09409 D65 0.09669 -0.00017 -0.00027 -0.01425 -0.01464 0.08205 D66 -2.98627 -0.00005 -0.00259 -0.03169 -0.03431 -3.02058 D67 -0.04514 0.00023 -0.00033 0.01053 0.01019 -0.03495 D68 3.03504 0.00011 0.00209 0.02871 0.03074 3.06578 D69 3.05264 0.00088 0.00096 0.05262 0.05339 3.10603 D70 -0.04376 -0.00001 0.00041 0.00660 0.00705 -0.03671 D71 0.07945 0.00002 0.00033 0.00478 0.00506 0.08451 D72 -3.12441 -0.00002 -0.00082 -0.00853 -0.00936 -3.13377 D73 -3.06434 -0.00004 0.00187 0.01820 0.02008 -3.04427 D74 0.01498 -0.00007 0.00073 0.00489 0.00566 0.02064 D75 -0.00055 0.00024 -0.00129 0.00114 -0.00016 -0.00071 D76 3.13290 0.00014 -0.00069 0.00053 -0.00016 3.13273 D77 -3.12468 -0.00001 -0.00074 -0.00827 -0.00903 -3.13371 D78 0.00877 -0.00011 -0.00014 -0.00888 -0.00904 -0.00027 D79 -3.04738 -0.00010 -0.00000 -0.00724 -0.00723 -3.05462 D80 0.09347 -0.00009 0.00002 -0.00664 -0.00663 0.08684 D81 0.10276 0.00001 -0.00063 -0.00652 -0.00715 0.09561 D82 -3.03958 0.00002 -0.00061 -0.00593 -0.00654 -3.04612 D83 -3.13863 -0.00001 -0.00008 -0.00116 -0.00124 -3.13987 D84 0.01069 -0.00001 -0.00027 -0.00373 -0.00400 0.00668 D85 0.00371 -0.00001 -0.00010 -0.00175 -0.00185 0.00186 D86 -3.13016 -0.00002 -0.00028 -0.00432 -0.00461 -3.13477 D87 3.13924 -0.00000 0.00013 0.00144 0.00157 3.14081 D88 -0.00150 0.00001 0.00016 0.00213 0.00229 0.00079 D89 -0.00308 0.00001 0.00015 0.00201 0.00216 -0.00092 D90 3.13936 0.00001 0.00018 0.00270 0.00288 -3.14094 D91 -0.00163 0.00001 -0.00001 0.00022 0.00020 -0.00143 D92 -3.14049 0.00000 -0.00007 -0.00070 -0.00077 -3.14126 D93 3.13241 0.00002 0.00017 0.00277 0.00293 3.13534 D94 -0.00646 0.00001 0.00012 0.00185 0.00196 -0.00450 D95 -0.00112 0.00000 0.00008 0.00110 0.00117 0.00005 D96 3.14149 0.00000 0.00000 0.00017 0.00017 -3.14152 D97 3.13775 0.00001 0.00013 0.00199 0.00213 3.13988 D98 -0.00282 0.00001 0.00005 0.00107 0.00113 -0.00170 D99 0.00174 -0.00001 -0.00003 -0.00084 -0.00086 0.00088 D100 -3.14094 -0.00000 -0.00007 -0.00104 -0.00110 3.14114 D101 -3.14087 -0.00001 0.00005 0.00009 0.00014 -3.14073 D102 -0.00037 -0.00000 0.00001 -0.00011 -0.00010 -0.00047 D103 0.00038 0.00000 -0.00008 -0.00073 -0.00082 -0.00044 D104 3.14111 -0.00000 -0.00011 -0.00142 -0.00153 3.13958 D105 -3.14012 -0.00000 -0.00004 -0.00054 -0.00058 -3.14070 D106 0.00061 -0.00001 -0.00007 -0.00122 -0.00129 -0.00068 Item Value Threshold Converged? Maximum Force 0.004983 0.000002 NO RMS Force 0.000836 0.000001 NO Maximum Displacement 0.702481 0.000006 NO RMS Displacement 0.110460 0.000004 NO Predicted change in Energy=-1.528185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.163583 5.349008 7.724361 2 9 0 -0.122699 7.509986 1.223858 3 9 0 2.665143 10.143157 5.082791 4 8 0 2.683809 5.898746 5.014280 5 1 0 1.746627 5.680545 4.975529 6 7 0 5.184819 6.027852 1.676020 7 7 0 4.929212 8.096181 2.540240 8 7 0 4.731824 7.156964 3.494944 9 7 0 1.850296 7.736282 8.726811 10 7 0 -0.028033 9.145180 15.959583 11 6 0 5.197686 7.371972 1.468125 12 6 0 4.884509 5.933104 2.964126 13 6 0 4.375411 7.516989 4.848324 14 6 0 2.866198 7.289150 5.120783 15 6 0 1.985851 8.101238 4.103980 16 6 0 1.280905 7.428025 3.103466 17 6 0 0.527283 8.172278 2.209024 18 6 0 0.401343 9.561483 2.319597 19 6 0 1.123176 10.243752 3.292474 20 6 0 1.904966 9.496914 4.136089 21 6 0 2.511623 7.819484 6.450369 22 6 0 2.157982 7.110323 7.579510 23 6 0 1.762699 5.514735 9.341246 24 6 0 1.631613 6.866962 9.717750 25 6 0 1.277057 7.341223 11.064565 26 6 0 1.146432 6.446249 12.137070 27 6 0 0.809956 6.908718 13.398921 28 6 0 0.601794 8.281866 13.598214 29 6 0 0.731005 9.187776 12.533902 30 6 0 1.066423 8.712874 11.278254 31 6 0 0.254802 8.763894 14.897179 32 1 0 5.418132 7.827666 0.512001 33 1 0 4.776026 5.030983 3.546781 34 1 0 1.331134 6.353234 2.982552 35 1 0 -0.298661 10.062903 1.650618 36 1 0 2.538933 8.898511 6.572138 37 1 0 1.630252 4.634059 9.954458 38 1 0 1.309101 5.384146 12.003024 39 1 0 0.710998 6.212452 14.222770 40 1 0 0.569107 10.247586 12.691323 41 1 0 1.166526 9.404231 10.450526 42 1 0 4.637597 8.559935 5.000419 43 1 0 4.942559 6.897385 5.543006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.221735 0.000000 3 F 5.496665 5.440314 0.000000 4 O 2.813785 4.983962 4.245005 0.000000 5 H 2.799973 4.573430 4.557421 0.963028 0.000000 6 N 6.794934 5.529097 5.906826 4.173213 4.777923 7 N 6.486198 5.253407 3.972491 3.998928 4.679185 8 N 5.268068 5.371112 3.963556 2.843566 3.644634 9 N 2.608090 7.761328 4.442511 4.225419 4.278892 10 N 9.329147 14.826477 11.249613 11.734270 11.653436 11 C 7.241453 5.327777 5.211434 4.589683 5.203135 12 C 5.514023 5.530571 5.209498 3.007889 3.735751 13 C 4.226572 5.776659 3.142729 2.346864 3.209239 14 C 3.322113 4.916126 2.861333 1.406353 1.965235 15 C 4.551211 3.618102 2.364094 2.483297 2.583908 16 C 5.143355 2.347285 3.633976 2.821000 2.602922 17 C 6.408376 1.353388 4.088196 4.205831 3.917791 18 C 7.075444 2.384094 3.619168 5.087888 4.891364 19 C 6.684503 3.647582 2.364956 4.927399 4.903491 20 C 5.490692 4.066989 1.375407 3.784788 3.910806 21 C 2.801328 5.861046 2.700611 2.404419 2.708400 22 C 1.767270 6.764284 3.960922 2.885276 2.999033 23 C 1.674064 8.568999 6.353829 4.440557 4.368895 24 C 2.561401 8.696970 5.769271 4.916013 4.889731 25 C 3.988961 9.941192 6.749759 6.376961 6.328879 26 C 4.659456 11.038135 8.107803 7.307354 7.227324 27 C 6.038678 12.225527 9.113799 8.650640 8.563836 28 C 6.748554 12.419556 8.957357 9.148659 9.078998 29 C 6.318236 11.465639 7.757106 8.436579 8.394115 30 C 5.014928 10.195677 6.556324 7.054971 7.027235 31 C 8.170325 13.735884 10.199722 10.572645 10.496272 32 H 8.291802 5.595397 5.816577 5.609615 6.165482 33 H 4.937426 5.961454 5.740163 2.698878 3.411819 34 H 4.917946 2.558263 4.533663 2.482782 2.144085 35 H 8.073029 2.594315 4.535458 6.127768 5.868841 36 H 3.750663 6.133219 1.945052 3.383267 3.678616 37 H 2.401859 9.357733 7.426594 5.207185 5.089048 38 H 4.363294 11.079696 8.507448 7.141231 7.047338 39 H 6.714526 13.090086 10.139446 9.422669 9.320243 40 H 7.156055 11.809987 7.892657 9.073111 9.043113 41 H 4.987077 9.506927 5.621783 6.644045 6.646650 42 H 4.883714 6.166459 2.530603 3.301425 4.080346 43 H 3.857264 6.684845 3.991673 2.525625 3.466513 6 7 8 9 10 6 N 0.000000 7 N 2.256146 0.000000 8 N 2.188283 1.353716 0.000000 9 N 7.984449 6.919747 6.000937 0.000000 10 N 15.521332 14.344109 13.489866 7.604348 0.000000 11 C 1.360163 1.321358 2.090753 8.001641 15.506604 12 C 1.326039 2.204672 1.342726 6.757695 14.259468 13 C 3.596691 2.443238 1.445091 4.633244 12.062396 14 C 4.339731 3.400959 2.478182 3.772986 11.371061 15 C 4.519659 3.332969 2.966976 4.639196 12.070662 16 C 4.386186 3.751506 3.483615 5.660498 13.036169 17 C 5.155124 4.415029 4.512496 6.664983 13.796115 18 C 5.981838 4.764178 5.090797 6.817860 13.653091 19 C 6.073194 4.434392 4.753062 6.028940 12.766667 20 C 5.370639 3.695247 3.725260 4.917066 11.985626 21 C 5.757633 4.605476 3.755365 2.372016 9.931389 22 C 6.721955 5.834884 4.828097 1.342682 8.896344 23 C 8.410107 7.933747 6.759577 2.306616 7.758172 24 C 8.831693 7.993859 6.958357 1.336227 6.848736 25 C 10.253796 9.304424 8.322772 2.439215 5.377614 26 C 11.221283 10.446570 9.383310 3.713418 4.824438 27 C 12.543594 11.674300 10.655114 4.857549 3.501569 28 C 12.970097 11.876018 10.972631 5.058358 2.591922 29 C 12.153813 10.894484 10.091259 4.225351 3.509024 30 C 10.787651 9.573627 8.742765 2.842191 4.826963 31 C 14.373241 13.228374 12.354632 6.455620 1.163649 32 H 2.156086 2.103545 3.133498 8.956613 16.432419 33 H 2.158844 3.229865 2.127072 6.535384 13.931377 34 H 4.082131 4.022396 3.531745 5.931177 13.343374 35 H 6.808145 5.655977 6.095227 7.752656 14.340918 36 H 6.262058 4.755351 4.160635 2.543150 9.735209 37 H 9.116477 8.822701 7.596718 3.343550 7.691661 38 H 11.049098 10.488309 9.340522 4.069277 5.620291 39 H 13.321790 12.562773 11.495452 5.815981 3.487633 40 H 12.666801 11.255378 10.557156 4.864714 3.500486 41 H 10.224411 8.856716 8.132754 2.494151 5.643031 42 H 4.214561 2.520433 2.060015 4.725828 11.925348 43 H 3.970939 3.233248 2.075175 4.516907 11.758591 11 12 13 14 15 11 C 0.000000 12 C 2.099152 0.000000 13 C 3.481797 2.513579 0.000000 14 C 4.334120 3.250170 1.550441 0.000000 15 C 4.218464 3.795035 2.570095 1.571110 0.000000 16 C 4.244838 3.903865 3.553647 2.569437 1.396851 17 C 4.796049 4.956763 4.712048 3.837809 2.392347 18 C 5.340774 5.803389 5.134942 4.368712 2.797678 19 C 5.308201 5.730368 4.520280 3.887224 2.448084 20 C 4.740824 4.790815 3.245070 2.601501 1.398386 21 C 5.677848 4.619839 2.476238 1.474713 2.421026 22 C 6.830613 5.488312 3.541432 2.564934 3.618128 23 C 8.788316 7.112552 5.569706 4.709413 5.845405 24 C 9.001567 7.554129 5.626923 4.778551 5.758762 25 C 10.366481 8.978509 6.947830 6.152774 7.037738 26 C 11.449716 9.918641 8.043544 7.272988 8.244644 27 C 12.720482 11.244499 9.284135 8.538175 9.444616 28 C 13.003429 11.702229 9.559591 8.830620 9.596287 29 C 12.070617 10.928179 8.668409 7.944694 8.591786 30 C 10.728652 9.561884 7.329634 6.571197 7.258764 31 C 14.377379 13.108979 10.932231 10.226054 10.951201 32 H 1.081864 3.144366 4.470737 5.295587 4.975712 33 H 3.158930 1.079388 2.834561 3.350260 4.185930 34 H 4.275692 3.578173 3.755403 2.793634 2.177561 35 H 6.122437 6.756166 6.209182 5.454546 3.884083 36 H 5.954010 5.226195 2.872766 2.191707 2.652046 37 H 9.604197 7.819364 6.474549 5.651680 6.809984 38 H 11.404238 9.735840 8.070998 7.308819 8.380662 39 H 13.570402 12.010550 10.149383 9.415431 10.372208 40 H 12.476099 11.482848 9.135465 8.446422 8.964175 41 H 10.053051 9.050873 6.726313 5.980687 6.530523 42 H 3.768561 3.332821 1.086099 2.183401 2.836506 43 H 4.110350 2.753876 1.090022 2.154768 3.501739 16 17 18 19 20 16 C 0.000000 17 C 1.386321 0.000000 18 C 2.437155 1.399277 0.000000 19 C 2.826468 2.412459 1.390332 0.000000 20 C 2.395008 2.714084 2.358960 1.371368 0.000000 21 C 3.587432 4.695857 4.954909 4.216297 2.921933 22 C 4.572217 5.712184 6.063056 5.409979 4.197258 23 C 6.542378 7.710861 8.217847 7.704559 6.555276 24 C 6.647296 7.700932 7.969107 7.276358 6.176270 25 C 7.961573 8.925997 9.064816 8.297815 7.283203 26 C 9.087792 10.095970 10.326791 9.625406 8.596372 27 C 10.319296 11.264558 11.399804 10.647104 9.679765 28 C 10.551302 11.389961 11.352744 10.503766 9.628416 29 C 9.608966 10.376697 10.226454 9.309826 8.485105 30 C 8.277922 9.101310 9.023303 8.131388 7.233836 31 C 11.913400 12.704862 12.603698 11.730866 10.911527 32 H 4.898168 5.188358 5.607290 5.658194 5.316271 33 H 4.261245 5.450610 6.416328 6.370318 5.341798 34 H 1.082737 2.133880 3.405420 3.908379 3.397448 35 H 3.398290 2.137396 1.090394 2.179454 3.369552 36 H 3.971983 4.859106 4.805510 3.817097 2.587341 37 H 7.407049 8.586459 9.169560 8.723979 7.587901 38 H 9.131285 10.213097 10.585033 9.976172 8.897111 39 H 11.200060 12.173938 12.369213 11.657300 10.674942 40 H 10.019161 10.685843 10.395748 9.415166 8.691378 41 H 7.609058 8.357553 8.168368 7.207245 6.358144 42 H 4.018337 4.983658 5.112314 4.254817 3.015339 43 H 4.431776 5.677627 6.173364 5.554345 4.238388 21 22 23 24 25 21 C 0.000000 22 C 1.379467 0.000000 23 C 3.772257 2.409536 0.000000 24 C 3.515322 2.215482 1.409771 0.000000 25 C 4.800384 3.602076 2.557681 1.471239 0.000000 26 C 6.007336 4.715462 3.010670 2.503100 1.402964 27 C 7.211625 5.976902 4.394955 3.771987 2.419600 28 C 7.413024 6.326060 5.208309 4.256816 2.785708 29 C 6.484766 5.558604 4.974804 3.758721 2.422165 30 C 5.118126 4.176168 3.803273 2.482338 1.404086 31 C 8.793961 7.739811 6.610535 5.685107 4.214016 32 H 6.611512 7.816191 9.831959 10.000325 11.346442 33 H 4.618883 5.238388 6.549044 7.165124 8.607965 34 H 3.945782 4.731689 6.428244 6.761442 8.142357 35 H 5.997352 7.064317 9.169558 8.889241 9.925362 36 H 1.086220 2.087471 4.440770 3.852959 4.919286 37 H 4.816885 3.471421 1.081278 2.245414 2.947171 38 H 6.181335 4.823667 2.703307 2.743216 2.170687 39 H 8.138490 6.858050 5.042039 4.644472 3.401295 40 H 6.972700 6.204641 5.920097 4.625978 3.405067 41 H 4.507989 3.806275 4.088288 2.681605 2.155288 42 H 2.677759 3.860256 6.031672 5.844255 7.039344 43 H 2.753729 3.456379 5.142942 5.328393 6.642327 26 27 28 29 30 26 C 0.000000 27 C 1.385410 0.000000 28 C 2.408539 1.403063 0.000000 29 C 2.801076 2.438975 1.403613 0.000000 30 C 2.425191 2.796066 2.404966 1.383723 0.000000 31 C 3.712773 2.448398 1.428308 2.447759 3.709171 32 H 12.461861 13.716868 13.951788 12.974790 11.646165 33 H 9.432391 10.785187 11.358862 10.696236 9.332371 34 H 9.156853 10.444181 10.814057 9.981135 8.628826 35 H 11.186337 12.214767 12.113131 10.966855 9.817199 36 H 6.238679 7.318033 7.314267 6.236578 4.934599 37 H 2.877831 4.208477 5.257487 5.310227 4.325167 38 H 1.082817 2.126498 3.382557 3.883765 3.415350 39 H 2.143458 1.083193 2.164364 3.421291 3.879255 40 H 3.884670 3.421512 2.165081 1.083600 2.144628 41 H 3.405069 3.879145 3.389184 2.139389 1.083111 42 H 8.221173 9.376150 9.501953 8.509349 7.224118 43 H 7.622059 8.876595 9.254480 8.476774 7.156360 31 32 33 34 35 31 C 0.000000 32 H 15.312409 0.000000 33 H 12.775274 4.176557 0.000000 34 H 12.203610 4.998113 3.732825 0.000000 35 H 13.321603 6.242952 7.393788 4.265199 0.000000 36 H 8.633753 6.794245 5.395845 4.563150 5.799060 37 H 6.586189 10.663356 7.149250 7.186968 10.106770 38 H 4.572786 12.445825 9.146165 9.072405 11.473795 39 H 2.678208 14.585995 11.484645 11.258192 13.187281 40 H 2.676926 13.330602 11.337273 10.488417 11.076294 41 H 4.584103 10.924102 8.933951 8.068848 8.945334 42 H 10.825727 4.614255 3.819126 4.458028 6.151969 43 H 10.628239 5.138347 2.737901 4.460315 7.255451 36 37 38 39 40 36 H 0.000000 37 H 5.518273 0.000000 38 H 6.584662 2.205083 0.000000 39 H 8.311945 4.642719 2.443582 0.000000 40 H 6.568458 6.334677 4.967333 4.318307 0.000000 41 H 4.145015 4.818264 4.311805 4.962337 2.467656 42 H 2.643734 6.999938 8.378604 10.294689 8.862888 43 H 3.292573 5.962795 7.564638 9.680576 9.024930 41 42 43 41 H 0.000000 42 H 6.516505 0.000000 43 H 6.680303 1.775240 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3190359 0.0587179 0.0551326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2803.3909531502 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.011649 0.012753 -0.007033 Rot= 0.999999 -0.000611 0.000160 -0.000800 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 37531107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3243 1010. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2535 1383. Error on total polarization charges = 0.01010 SCF Done: E(RAPF) = -1753.54488276 A.U. after 15 cycles NFock= 15 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 0.000694942 -0.000496320 -0.002738409 2 9 -0.000242403 0.001981259 0.002534629 3 9 0.005067290 0.005297884 -0.003445209 4 8 0.004043879 0.000859911 0.000278572 5 1 -0.004774115 0.001226121 -0.001107893 6 7 -0.000398651 -0.002414169 0.001993363 7 7 -0.000753897 0.003953698 0.001634206 8 7 0.001249563 0.003927059 -0.000687797 9 7 -0.000534787 -0.002676475 0.001679551 10 7 0.000464045 -0.000191860 -0.001892291 11 6 -0.001225703 -0.003710417 0.006370350 12 6 0.002172332 -0.000356442 -0.006877798 13 6 -0.001137424 -0.000736257 -0.004796287 14 6 -0.002067969 0.004600093 -0.000995829 15 6 0.000679513 0.000496536 0.001731877 16 6 -0.000080404 -0.000661344 0.000512680 17 6 0.000148172 0.001741646 -0.002796206 18 6 0.001069842 -0.001931286 -0.001280063 19 6 -0.001910263 -0.003089680 -0.001375373 20 6 -0.001702776 -0.002587101 0.000513668 21 6 -0.000261024 -0.003206847 0.005825540 22 6 0.001937525 0.002477492 -0.003966669 23 6 -0.001396826 -0.000043447 0.004065122 24 6 -0.000182208 -0.000167037 0.001046482 25 6 0.000184074 -0.000803856 -0.000484548 26 6 -0.000358634 0.002768812 -0.000385892 27 6 0.000073422 0.002015590 -0.001364746 28 6 -0.000241648 0.000684999 0.000696934 29 6 0.000251519 -0.003138034 0.000445935 30 6 0.000407673 -0.001560116 -0.000610585 31 6 -0.000821223 0.000057129 0.003563716 32 1 -0.000189182 -0.000094083 0.000217979 33 1 -0.000119025 -0.000966357 -0.000651281 34 1 0.000824267 -0.000695461 0.000126092 35 1 -0.000110650 0.000059377 -0.000091151 36 1 -0.001127265 -0.003208193 0.000557251 37 1 -0.000330535 0.000198146 0.000932752 38 1 0.000328141 -0.000902631 -0.000556951 39 1 -0.000261076 0.000292267 0.001132400 40 1 -0.000225028 0.000331211 0.000811231 41 1 0.000344027 -0.000295500 -0.001166975 42 1 -0.000255957 0.001989553 -0.000556355 43 1 0.000768451 -0.001025869 0.001157980 ------------------------------------------------------------------- Cartesian Forces: Max 0.006877798 RMS 0.002070640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012927641 RMS 0.002404772 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.07D-03 DEPred=-1.53D-03 R=-1.36D+00 Trust test=-1.36D+00 RLast= 4.69D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00826 0.01110 0.01137 0.01177 Eigenvalues --- 0.01416 0.01516 0.01543 0.01577 0.01688 Eigenvalues --- 0.01696 0.01708 0.01786 0.01818 0.01944 Eigenvalues --- 0.02022 0.02065 0.02067 0.02081 0.02128 Eigenvalues --- 0.02136 0.02171 0.02171 0.02171 0.02195 Eigenvalues --- 0.02202 0.02206 0.02209 0.02238 0.02254 Eigenvalues --- 0.02285 0.02313 0.02440 0.02451 0.02511 Eigenvalues --- 0.02548 0.03297 0.04400 0.05487 0.06412 Eigenvalues --- 0.06985 0.07421 0.09280 0.11021 0.12770 Eigenvalues --- 0.15993 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16099 Eigenvalues --- 0.16347 0.16928 0.19485 0.22001 0.22032 Eigenvalues --- 0.22125 0.22975 0.23478 0.23549 0.23672 Eigenvalues --- 0.23816 0.24071 0.24604 0.24962 0.24988 Eigenvalues --- 0.24991 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25866 0.27204 0.27437 0.28098 0.31320 Eigenvalues --- 0.34304 0.34354 0.34949 0.34958 0.35282 Eigenvalues --- 0.35310 0.35354 0.35372 0.35440 0.35522 Eigenvalues --- 0.35528 0.35782 0.35793 0.35879 0.36432 Eigenvalues --- 0.39684 0.40988 0.41554 0.42296 0.42397 Eigenvalues --- 0.42884 0.43927 0.44287 0.45354 0.45514 Eigenvalues --- 0.46320 0.46591 0.46670 0.46852 0.47482 Eigenvalues --- 0.48226 0.48493 0.51517 0.51692 0.52297 Eigenvalues --- 0.53648 0.53835 0.54070 0.55555 0.57006 Eigenvalues --- 0.59382 0.63045 1.26318 RFO step: Lambda=-7.88599300D-04 EMin= 2.29899011D-03 Quartic linear search produced a step of -0.70037. Iteration 1 RMS(Cart)= 0.08851400 RMS(Int)= 0.00385470 Iteration 2 RMS(Cart)= 0.00629948 RMS(Int)= 0.00005940 Iteration 3 RMS(Cart)= 0.00002900 RMS(Int)= 0.00005740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33966 0.00165 0.01104 -0.00685 0.00420 3.34386 R2 3.16352 0.00475 0.02312 -0.01120 0.01192 3.17544 R3 2.55753 -0.00270 -0.01170 0.00657 -0.00514 2.55240 R4 2.59914 0.00292 -0.01600 0.01395 -0.00205 2.59710 R5 1.81986 0.00441 0.00603 -0.00107 0.00496 1.82481 R6 2.65762 -0.00190 0.00745 -0.00906 -0.00160 2.65602 R7 2.57034 -0.00059 -0.00050 -0.00048 -0.00097 2.56936 R8 2.50585 -0.00613 -0.00717 -0.00078 -0.00795 2.49790 R9 2.55815 -0.00318 -0.00005 -0.00387 -0.00392 2.55423 R10 2.49700 -0.00025 -0.00122 0.00065 -0.00057 2.49644 R11 2.53739 0.00416 0.00633 -0.00030 0.00602 2.54341 R12 2.73083 -0.00178 -0.00533 0.00193 -0.00340 2.72742 R13 2.53730 0.00185 -0.00547 0.00603 0.00056 2.53786 R14 2.52510 0.00104 0.00841 -0.00526 0.00315 2.52825 R15 2.19898 -0.00190 -0.00105 0.00001 -0.00104 2.19794 R16 2.04443 -0.00027 0.00018 -0.00085 -0.00067 2.04375 R17 2.03975 0.00047 0.00133 -0.00043 0.00091 2.04065 R18 2.92991 0.00059 -0.00341 0.00504 0.00163 2.93154 R19 2.05243 0.00177 0.00277 -0.00098 0.00179 2.05422 R20 2.05984 0.00172 0.00360 -0.00008 0.00352 2.06336 R21 2.96897 0.00052 0.00109 -0.00224 -0.00116 2.96781 R22 2.78680 0.00428 0.00086 0.00259 0.00344 2.79025 R23 2.63967 0.00140 0.00117 0.00146 0.00271 2.64237 R24 2.64257 0.00215 -0.00132 0.00101 -0.00034 2.64223 R25 2.61977 0.00053 0.00187 -0.00121 0.00076 2.62053 R26 2.04608 0.00072 0.00106 -0.00026 0.00080 2.04688 R27 2.64425 -0.00467 0.00171 -0.00721 -0.00549 2.63876 R28 2.62735 -0.00179 -0.01832 0.01211 -0.00629 2.62105 R29 2.06055 0.00015 -0.00142 0.00119 -0.00023 2.06032 R30 2.59151 0.00125 -0.00828 0.00749 -0.00089 2.59062 R31 2.60681 0.00164 0.00706 -0.00366 0.00340 2.61021 R32 2.05266 -0.00315 -0.00145 -0.00115 -0.00260 2.05006 R33 2.66408 -0.00123 -0.01403 0.00921 -0.00482 2.65926 R34 2.04332 0.00041 0.00027 0.00040 0.00067 2.04399 R35 2.78024 -0.00010 0.00056 -0.00055 0.00002 2.78025 R36 2.65122 -0.00103 -0.00120 -0.00031 -0.00151 2.64970 R37 2.65334 -0.00204 -0.00147 -0.00151 -0.00298 2.65035 R38 2.61805 0.00141 0.00006 0.00175 0.00181 2.61985 R39 2.04623 0.00100 0.00254 -0.00048 0.00205 2.04828 R40 2.65140 -0.00173 -0.00087 -0.00156 -0.00243 2.64898 R41 2.04694 0.00070 0.00170 -0.00028 0.00142 2.04835 R42 2.65244 -0.00103 -0.00145 -0.00019 -0.00164 2.65081 R43 2.69911 0.00156 0.00135 0.00110 0.00245 2.70156 R44 2.61486 0.00187 0.00137 0.00125 0.00262 2.61748 R45 2.04771 0.00048 0.00151 -0.00051 0.00100 2.04871 R46 2.04678 0.00074 0.00124 0.00018 0.00142 2.04820 A1 1.55054 0.00178 -0.00015 0.00431 0.00413 1.55467 A2 1.93186 -0.00402 -0.01915 0.00217 -0.01698 1.91487 A3 1.79387 -0.00266 -0.00141 -0.00896 -0.01037 1.78349 A4 1.79423 -0.00438 -0.00260 -0.01042 -0.01302 1.78122 A5 1.91453 0.00128 -0.00151 0.00583 0.00432 1.91884 A6 2.12187 -0.00271 -0.00669 -0.00100 -0.00768 2.11419 A7 2.24640 0.00143 0.00801 -0.00463 0.00339 2.24979 A8 1.94753 0.00335 0.00560 0.00275 0.00832 1.95585 A9 1.99948 0.00493 0.00396 0.01178 0.01575 2.01524 A10 2.15706 -0.00244 -0.00247 -0.00535 -0.00783 2.14923 A11 2.12659 -0.00249 -0.00147 -0.00646 -0.00793 2.11865 A12 1.92266 0.00083 0.00154 0.00178 0.00331 1.92597 A13 2.22287 -0.00147 -0.00354 -0.00263 -0.00616 2.21671 A14 2.13762 0.00064 0.00202 0.00084 0.00287 2.14049 A15 1.94770 0.00318 0.00903 -0.00001 0.00902 1.95673 A16 1.88688 -0.00137 -0.00588 -0.00035 -0.00625 1.88063 A17 1.90384 -0.00059 0.00452 -0.00469 -0.00017 1.90367 A18 1.92996 -0.00136 -0.00588 0.00180 -0.00407 1.92588 A19 1.88699 -0.00064 -0.00328 0.00199 -0.00124 1.88575 A20 1.90816 0.00077 0.00157 0.00117 0.00275 1.91090 A21 1.83197 0.00457 0.00210 -0.00225 -0.00003 1.83194 A22 1.97072 -0.00416 -0.01501 0.00007 -0.01485 1.95586 A23 1.97429 -0.00562 -0.00896 -0.01172 -0.02057 1.95372 A24 1.93451 -0.00429 -0.00593 0.00785 0.00186 1.93637 A25 1.91732 -0.00002 0.01731 -0.00371 0.01345 1.93077 A26 1.83681 0.00912 0.01056 0.00973 0.02017 1.85699 A27 2.09119 -0.01089 -0.00203 -0.00783 -0.00984 2.08135 A28 2.13345 0.01293 -0.00654 0.01679 0.01026 2.14372 A29 2.05813 -0.00208 0.00765 -0.00877 -0.00095 2.05718 A30 2.06887 0.00225 0.00896 -0.00317 0.00609 2.07496 A31 2.13529 -0.00177 -0.00432 0.00336 -0.00101 2.13429 A32 2.07840 -0.00047 -0.00542 0.00026 -0.00522 2.07318 A33 2.05784 0.00123 0.00613 -0.00167 0.00435 2.06218 A34 2.09455 -0.00117 -0.00094 -0.00182 -0.00286 2.09169 A35 2.13050 -0.00008 -0.00571 0.00332 -0.00224 2.12826 A36 2.08950 -0.00101 -0.02460 0.01648 -0.00812 2.08138 A37 2.05538 0.00050 0.01390 -0.00981 0.00414 2.05952 A38 2.13761 0.00051 0.01007 -0.00651 0.00361 2.14122 A39 2.04788 0.00386 0.05200 -0.03312 0.01866 2.06653 A40 2.04068 0.00673 0.01796 -0.00664 0.01123 2.05191 A41 2.07444 -0.00374 0.02104 -0.01949 0.00147 2.07591 A42 2.16807 -0.00298 -0.03960 0.02615 -0.01367 2.15440 A43 2.23286 -0.00285 0.00090 -0.00655 -0.00565 2.22722 A44 2.04010 0.00263 0.00316 0.00123 0.00439 2.04449 A45 2.01016 0.00023 -0.00402 0.00533 0.00132 2.01148 A46 1.97721 -0.00358 -0.00509 -0.00330 -0.00840 1.96881 A47 2.18784 0.00116 0.00103 -0.00043 0.00061 2.18845 A48 2.11590 0.00245 0.00460 0.00375 0.00836 2.12426 A49 1.95537 -0.00130 -0.00438 0.00046 -0.00396 1.95142 A50 2.09030 0.00159 0.00486 0.00073 0.00559 2.09589 A51 2.23748 -0.00029 -0.00054 -0.00106 -0.00160 2.23588 A52 1.99407 -0.00023 0.00398 -0.00410 -0.00015 1.99392 A53 2.10435 -0.00042 -0.00742 0.00532 -0.00210 2.10226 A54 2.18473 0.00066 0.00344 -0.00127 0.00217 2.18690 A55 2.11368 0.00220 0.00549 0.00068 0.00617 2.11985 A56 2.08332 -0.00094 -0.00075 -0.00142 -0.00217 2.08115 A57 2.08618 -0.00127 -0.00474 0.00073 -0.00400 2.08218 A58 2.10127 0.00087 0.00311 -0.00046 0.00265 2.10393 A59 2.11425 -0.00091 -0.00471 0.00104 -0.00367 2.11057 A60 2.06765 0.00004 0.00159 -0.00058 0.00101 2.06867 A61 2.08530 0.00089 0.00304 -0.00038 0.00267 2.08797 A62 2.09481 0.00056 0.00298 0.00009 0.00307 2.09788 A63 2.10308 -0.00144 -0.00602 0.00029 -0.00574 2.09734 A64 2.10632 -0.00211 -0.00716 0.00075 -0.00641 2.09991 A65 2.08922 0.00061 0.00225 0.00010 0.00235 2.09157 A66 2.08765 0.00150 0.00490 -0.00085 0.00406 2.09171 A67 2.08161 0.00154 0.00519 -0.00039 0.00480 2.08641 A68 2.10288 -0.00156 -0.00622 0.00034 -0.00588 2.09700 A69 2.09869 0.00002 0.00104 0.00005 0.00109 2.09978 A70 2.10569 0.00008 0.00056 -0.00026 0.00030 2.10599 A71 2.08678 -0.00108 -0.00598 0.00114 -0.00484 2.08194 A72 2.09072 0.00100 0.00542 -0.00088 0.00454 2.09526 A73 3.13116 0.00101 0.01033 -0.00612 0.00421 3.13538 A74 3.14099 0.00003 0.00043 -0.00063 -0.00020 3.14079 D1 -0.00893 0.00009 -0.00230 0.01494 0.01263 0.00369 D2 3.06128 0.00056 0.00739 0.01535 0.02271 3.08399 D3 0.00523 -0.00013 0.00119 -0.01647 -0.01532 -0.01009 D4 3.13904 -0.00006 -0.00448 -0.00065 -0.00512 3.13392 D5 -2.92300 0.00209 0.00882 -0.00197 0.00687 -2.91612 D6 -0.81380 -0.00253 -0.00532 0.00620 0.00085 -0.81295 D7 1.26999 0.00228 -0.00864 0.01047 0.00183 1.27182 D8 0.00243 -0.00003 -0.00166 0.00561 0.00397 0.00640 D9 3.13311 0.00013 0.00139 0.00164 0.00303 3.13614 D10 -0.00379 0.00002 -0.00021 -0.00133 -0.00152 -0.00531 D11 -3.13667 -0.00018 -0.00467 -0.00087 -0.00552 3.14100 D12 -0.00232 -0.00002 -0.00272 0.00608 0.00333 0.00101 D13 -3.11621 -0.00004 0.00293 -0.00063 0.00234 -3.11387 D14 -0.00010 0.00003 0.00275 -0.00733 -0.00459 -0.00469 D15 -3.13099 -0.00012 -0.00023 -0.00344 -0.00367 -3.13466 D16 0.00404 0.00001 0.00192 -0.00303 -0.00112 0.00292 D17 3.13743 0.00019 0.00611 -0.00349 0.00262 3.14004 D18 3.11539 -0.00005 -0.00467 0.00439 -0.00026 3.11513 D19 -0.03441 0.00012 -0.00048 0.00393 0.00348 -0.03093 D20 1.79370 -0.00056 -0.00567 0.00254 -0.00312 1.79057 D21 -0.33238 0.00004 -0.00005 0.00053 0.00048 -0.33190 D22 -2.40569 0.00023 -0.00108 0.00196 0.00086 -2.40484 D23 -1.31447 -0.00056 0.00145 -0.00575 -0.00428 -1.31875 D24 2.84263 0.00004 0.00708 -0.00776 -0.00068 2.84196 D25 0.76932 0.00023 0.00605 -0.00632 -0.00030 0.76902 D26 0.01015 0.00001 0.00281 -0.00881 -0.00601 0.00413 D27 -3.06337 -0.00039 -0.00631 -0.00903 -0.01536 -3.07872 D28 -0.00616 -0.00013 -0.00195 -0.00399 -0.00595 -0.01211 D29 -3.14001 -0.00005 -0.00201 0.00295 0.00092 -3.13909 D30 1.13366 0.00031 0.00408 -0.00439 -0.00027 1.13338 D31 -0.99924 0.00489 0.02403 -0.00744 0.01660 -0.98264 D32 -3.02176 -0.00370 0.00411 -0.02169 -0.01762 -3.03938 D33 -3.04852 -0.00022 -0.00139 -0.00361 -0.00496 -3.05348 D34 1.10177 0.00436 0.01856 -0.00666 0.01192 1.11368 D35 -0.92076 -0.00424 -0.00135 -0.02092 -0.02230 -0.94306 D36 -0.96009 -0.00048 -0.00490 0.00011 -0.00476 -0.96485 D37 -3.09298 0.00410 0.01505 -0.00294 0.01211 -3.08087 D38 1.16768 -0.00449 -0.00486 -0.01719 -0.02211 1.14557 D39 -0.15344 0.00197 0.10665 -0.00030 0.10633 -0.04711 D40 3.01941 0.00352 0.12947 -0.00708 0.12248 -3.14130 D41 1.89632 0.00215 0.09594 0.00218 0.09798 1.99430 D42 -1.21401 0.00370 0.11876 -0.00460 0.11413 -1.09988 D43 -2.31499 0.00521 0.11971 0.00752 0.12722 -2.18777 D44 0.85786 0.00676 0.14252 0.00074 0.14337 1.00124 D45 0.11147 0.00160 0.01016 -0.01674 -0.00654 0.10492 D46 -3.04313 0.00180 0.02084 -0.01600 0.00486 -3.03826 D47 -1.92908 -0.00061 0.00172 -0.00418 -0.00245 -1.93153 D48 1.19951 -0.00041 0.01240 -0.00344 0.00896 1.20847 D49 2.27075 -0.00070 -0.00673 -0.01707 -0.02382 2.24693 D50 -0.88385 -0.00050 0.00395 -0.01632 -0.01241 -0.89626 D51 -3.12606 0.00016 0.01072 -0.00068 0.01004 -3.11602 D52 -0.02285 0.00063 -0.00731 0.01325 0.00591 -0.01694 D53 -0.01440 -0.00105 -0.01162 0.00627 -0.00510 -0.01950 D54 3.08881 -0.00057 -0.02966 0.02020 -0.00923 3.07959 D55 0.03029 0.00401 0.02310 0.01311 0.03631 0.06660 D56 -3.11018 -0.00111 -0.00867 -0.00427 -0.01291 -3.12308 D57 -3.08060 0.00569 0.04583 0.00645 0.05240 -3.02820 D58 0.06212 0.00057 0.01406 -0.01094 0.00318 0.06530 D59 3.11233 0.00131 0.01386 0.01094 0.02487 3.13720 D60 -0.05564 0.00047 -0.00209 0.00387 0.00190 -0.05374 D61 0.00784 0.00089 0.03128 -0.00261 0.02877 0.03661 D62 3.12306 0.00004 0.01534 -0.00967 0.00580 3.12885 D63 -3.08646 -0.00048 -0.00583 -0.01530 -0.02103 -3.10749 D64 0.09409 -0.00067 0.00794 -0.01973 -0.01173 0.08236 D65 0.08205 0.00035 0.01025 -0.00810 0.00221 0.08427 D66 -3.02058 0.00016 0.02403 -0.01252 0.01152 -3.00907 D67 -0.03495 -0.00072 -0.00714 0.00322 -0.00389 -0.03884 D68 3.06578 -0.00052 -0.02153 0.00782 -0.01365 3.05213 D69 3.10603 -0.00503 -0.03740 -0.01160 -0.04877 3.05726 D70 -0.03671 0.00019 -0.00494 0.00610 0.00109 -0.03562 D71 0.08451 -0.00017 -0.00355 -0.00056 -0.00410 0.08041 D72 -3.13377 0.00010 0.00655 -0.00040 0.00616 -3.12761 D73 -3.04427 -0.00038 -0.01406 -0.00127 -0.01534 -3.05961 D74 0.02064 -0.00011 -0.00396 -0.00111 -0.00508 0.01555 D75 -0.00071 0.00018 0.00011 0.01564 0.01573 0.01503 D76 3.13273 0.00009 0.00012 0.00836 0.00846 3.14119 D77 -3.13371 0.00009 0.00632 -0.00185 0.00448 -3.12923 D78 -0.00027 0.00000 0.00633 -0.00912 -0.00279 -0.00306 D79 -3.05462 -0.00005 0.00507 -0.00989 -0.00483 -3.05944 D80 0.08684 -0.00007 0.00464 -0.00975 -0.00510 0.08174 D81 0.09561 0.00005 0.00501 -0.00215 0.00286 0.09847 D82 -3.04612 0.00002 0.00458 -0.00200 0.00258 -3.04354 D83 -3.13987 -0.00001 0.00087 -0.00074 0.00013 -3.13974 D84 0.00668 0.00004 0.00280 -0.00148 0.00133 0.00801 D85 0.00186 0.00002 0.00129 -0.00089 0.00041 0.00227 D86 -3.13477 0.00006 0.00323 -0.00162 0.00161 -3.13317 D87 3.14081 -0.00002 -0.00110 0.00033 -0.00076 3.14004 D88 0.00079 -0.00001 -0.00160 0.00092 -0.00068 0.00010 D89 -0.00092 -0.00004 -0.00151 0.00047 -0.00104 -0.00196 D90 -3.14094 -0.00004 -0.00202 0.00106 -0.00096 3.14129 D91 -0.00143 0.00001 -0.00014 0.00054 0.00040 -0.00102 D92 -3.14126 0.00002 0.00054 0.00008 0.00061 -3.14065 D93 3.13534 -0.00003 -0.00205 0.00127 -0.00078 3.13456 D94 -0.00450 -0.00002 -0.00137 0.00080 -0.00057 -0.00507 D95 0.00005 -0.00003 -0.00082 0.00021 -0.00061 -0.00056 D96 -3.14152 -0.00000 -0.00012 0.00015 0.00003 -3.14149 D97 3.13988 -0.00003 -0.00149 0.00068 -0.00081 3.13907 D98 -0.00170 -0.00001 -0.00079 0.00062 -0.00017 -0.00187 D99 0.00088 0.00000 0.00061 -0.00062 -0.00001 0.00087 D100 3.14114 0.00002 0.00077 -0.00033 0.00044 3.14158 D101 -3.14073 -0.00002 -0.00010 -0.00056 -0.00065 -3.14139 D102 -0.00047 -0.00000 0.00007 -0.00027 -0.00020 -0.00067 D103 -0.00044 0.00003 0.00057 0.00027 0.00084 0.00040 D104 3.13958 0.00002 0.00107 -0.00032 0.00075 3.14033 D105 -3.14070 0.00002 0.00041 -0.00002 0.00039 -3.14031 D106 -0.00068 0.00001 0.00091 -0.00061 0.00030 -0.00039 Item Value Threshold Converged? Maximum Force 0.012928 0.000002 NO RMS Force 0.002405 0.000001 NO Maximum Displacement 0.571224 0.000006 NO RMS Displacement 0.090362 0.000004 NO Predicted change in Energy=-1.055670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174510 5.377067 7.707040 2 9 0 -0.329101 7.410397 1.423302 3 9 0 2.911576 10.210910 4.780512 4 8 0 2.697461 5.954291 5.042168 5 1 0 1.752384 5.758387 5.011652 6 7 0 5.193698 6.030541 1.678722 7 7 0 4.941832 8.116167 2.530250 8 7 0 4.749209 7.181897 3.487835 9 7 0 1.873326 7.744736 8.746399 10 7 0 -0.063395 9.101977 15.976171 11 6 0 5.200908 7.373841 1.468635 12 6 0 4.900248 5.950871 2.965106 13 6 0 4.399414 7.557123 4.836886 14 6 0 2.891071 7.343630 5.129903 15 6 0 2.002476 8.129240 4.100496 16 6 0 1.197393 7.414924 3.207864 17 6 0 0.439241 8.115348 2.281791 18 6 0 0.408290 9.511153 2.256638 19 6 0 1.232489 10.222995 3.115563 20 6 0 2.017952 9.523355 3.994719 21 6 0 2.541764 7.866030 6.466031 22 6 0 2.184827 7.142464 7.587163 23 6 0 1.741796 5.516601 9.324733 24 6 0 1.632958 6.862006 9.722603 25 6 0 1.270859 7.322882 11.072064 26 6 0 1.109727 6.421943 12.134328 27 6 0 0.766068 6.876829 13.398049 28 6 0 0.579821 8.249343 13.613687 29 6 0 0.740213 9.159991 12.558842 30 6 0 1.083328 8.693904 11.300444 31 6 0 0.225510 8.723267 14.915081 32 1 0 5.413484 7.820780 0.507014 33 1 0 4.792109 5.051305 3.552644 34 1 0 1.174411 6.332176 3.188748 35 1 0 -0.303324 9.995407 1.587457 36 1 0 2.565140 8.942548 6.598130 37 1 0 1.585890 4.628955 9.922817 38 1 0 1.255821 5.357774 11.989250 39 1 0 0.643808 6.175475 14.215415 40 1 0 0.595501 10.220918 12.728644 41 1 0 1.208218 9.390154 10.479226 42 1 0 4.665966 8.602565 4.969818 43 1 0 4.970124 6.943833 5.537157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063134 0.000000 3 F 5.698585 5.442033 0.000000 4 O 2.776366 4.937258 4.270025 0.000000 5 H 2.754761 4.465196 4.606747 0.965651 0.000000 6 N 6.773710 5.698294 5.683719 4.189246 4.798452 7 N 6.477645 5.431959 3.684231 4.002579 4.678575 8 N 5.261955 5.486687 3.771316 2.851778 3.650940 9 N 2.603236 7.654425 4.784165 4.195977 4.231849 10 N 9.341398 14.653260 11.637138 11.708232 11.605918 11 C 7.215530 5.530316 4.925294 4.588301 5.201440 12 C 5.499530 5.643887 5.039686 3.027617 3.759581 13 C 4.235638 5.833776 3.042930 2.346882 3.205116 14 C 3.320010 4.910484 2.888561 1.405506 1.955400 15 C 4.539957 3.622203 2.371124 2.469850 2.552195 16 C 5.034899 2.348375 3.637194 2.783581 2.511132 17 C 6.320021 1.350670 4.092361 4.170061 3.838196 18 C 7.065202 2.377261 3.622988 5.064657 4.845611 19 C 6.741816 3.634972 2.364642 4.907116 4.878337 20 C 5.567543 4.072522 1.374324 3.781151 3.908921 21 C 2.805338 5.820531 2.911390 2.388802 2.679646 22 C 1.769493 6.662192 4.221470 2.855092 2.955661 23 C 1.680370 8.384968 6.637384 4.409675 4.319866 24 C 2.561410 8.545689 6.105267 4.885037 4.839969 25 C 3.990761 9.780907 7.114513 6.345699 6.277588 26 C 4.671875 10.852343 8.466495 7.282742 7.182328 27 C 6.051494 12.036555 9.485844 8.625665 8.517945 28 C 6.758808 12.252977 9.343971 9.122642 9.031875 29 C 6.317255 11.322754 8.143812 8.402840 8.339993 30 C 5.010453 10.059834 6.939258 7.019752 6.972360 31 C 8.182390 13.566846 10.589500 10.547615 10.449869 32 H 8.264566 5.829690 5.498640 5.606085 6.160267 33 H 4.921071 6.027122 5.627218 2.724263 3.445083 34 H 4.725187 2.557324 4.538284 2.428506 1.996563 35 H 8.057171 2.590345 4.536256 6.104945 5.822661 36 H 3.754322 6.123966 2.243322 3.371677 3.649160 37 H 2.411600 9.145784 7.704477 5.178112 5.042110 38 H 4.379690 10.879544 8.846488 7.120120 7.006706 39 H 6.733458 12.888356 10.509277 9.402919 9.279663 40 H 7.153508 11.686089 8.278714 9.039041 8.989134 41 H 4.972284 9.396411 6.004200 6.601863 6.586366 42 H 4.909539 6.240972 2.387570 3.300546 4.071862 43 H 3.870220 6.724825 3.934961 2.527688 3.469192 6 7 8 9 10 6 N 0.000000 7 N 2.266798 0.000000 8 N 2.189996 1.351640 0.000000 9 N 7.994711 6.942204 6.019966 0.000000 10 N 15.539878 14.381130 13.520592 7.606747 0.000000 11 C 1.359648 1.321058 2.077990 8.011006 15.529583 12 C 1.321834 2.208921 1.345913 6.767832 14.277781 13 C 3.596573 2.434607 1.443291 4.658392 12.099046 14 C 4.351660 3.400092 2.484999 3.778325 11.378145 15 C 4.522547 3.332515 2.969403 4.663576 12.093209 16 C 4.497248 3.869331 3.570445 5.589368 12.940843 17 C 5.226373 4.509440 4.571837 6.632127 13.739073 18 C 5.945483 4.751194 5.077879 6.883572 13.733736 19 C 5.944103 4.305872 4.664137 6.185367 12.974253 20 C 5.258227 3.560044 3.633059 5.075713 12.168187 21 C 5.772357 4.616629 3.769682 2.379412 9.937665 22 C 6.723047 5.841364 4.835504 1.342979 8.903351 23 C 8.404835 7.947513 6.774003 2.305723 7.768865 24 C 8.835963 8.015704 6.977513 1.337895 6.855815 25 C 10.261272 9.331020 8.345018 2.439190 5.384763 26 C 11.231729 10.478250 9.411971 3.716306 4.828929 27 C 12.556382 11.708202 10.685074 4.859746 3.505141 28 C 12.986698 11.911651 11.002550 5.061449 2.592691 29 C 12.165690 10.923178 10.112768 4.221565 3.511024 30 C 10.796582 9.598860 8.761375 2.836928 4.831555 31 C 14.392181 13.266359 12.386348 6.459524 1.163100 32 H 2.150851 2.098379 3.120052 8.968053 16.460027 33 H 2.152153 3.234360 2.132009 6.538268 13.940154 34 H 4.304164 4.220154 3.686551 5.776789 13.142380 35 H 6.778328 5.650845 6.087311 7.813691 14.418421 36 H 6.292033 4.783222 4.188554 2.555078 9.740754 37 H 9.107460 8.835894 7.611379 3.342853 7.705269 38 H 11.057417 10.519889 9.370445 4.073693 5.626272 39 H 13.337586 12.600887 11.530315 5.821033 3.487809 40 H 12.680830 11.283962 10.577404 4.860307 3.497515 41 H 10.228388 8.874070 8.142147 2.480415 5.649465 42 H 4.210122 2.502834 2.054629 4.774649 11.989832 43 H 3.971349 3.227484 2.074897 4.531097 11.788423 11 12 13 14 15 11 C 0.000000 12 C 2.086783 0.000000 13 C 3.467145 2.516831 0.000000 14 C 4.329104 3.265412 1.551302 0.000000 15 C 4.210379 3.798880 2.571945 1.570497 0.000000 16 C 4.365173 3.989174 3.595396 2.562784 1.398284 17 C 4.887179 5.005243 4.745850 3.836503 2.398246 18 C 5.306433 5.775397 5.138578 4.372414 2.801950 19 C 5.155424 5.632595 4.483217 3.885769 2.438602 20 C 4.597033 4.704292 3.201042 2.608098 1.398207 21 C 5.682188 4.635381 2.490061 1.476535 2.440464 22 C 6.825442 5.491522 3.555329 2.564639 3.628198 23 C 8.782543 7.114019 5.600664 4.717570 5.846921 24 C 9.006677 7.561026 5.657447 4.786200 5.774990 25 C 10.376595 8.987639 6.979984 6.159123 7.056078 26 C 11.463022 9.933005 8.084760 7.285923 8.261617 27 C 12.736786 11.260334 9.325102 8.549607 9.462649 28 C 13.023948 11.719272 9.596911 8.839501 9.619728 29 C 12.086390 10.938195 8.694110 7.944463 8.613905 30 C 10.740646 9.569272 7.352978 6.570141 7.280310 31 C 14.400778 13.127880 10.970478 10.235151 10.975687 32 H 1.081508 3.130844 4.454845 5.287849 4.964196 33 H 3.147123 1.079868 2.842993 3.369932 4.189974 34 H 4.500725 3.751968 3.823283 2.781733 2.178627 35 H 6.097810 6.733003 6.214479 5.457563 3.887757 36 H 5.976607 5.253734 2.895850 2.195099 2.686304 37 H 9.595621 7.819346 6.508209 5.660829 6.806244 38 H 11.415409 9.750322 8.116380 7.325866 8.394698 39 H 13.589836 12.030677 10.196585 9.431930 10.391090 40 H 12.494135 11.493077 9.156714 8.443299 8.988861 41 H 10.059713 9.051063 6.736449 5.969549 6.550491 42 H 3.748894 3.332452 1.087046 2.181925 2.841467 43 H 4.097686 2.757952 1.091885 2.155958 3.503729 16 17 18 19 20 16 C 0.000000 17 C 1.386722 0.000000 18 C 2.433452 1.396374 0.000000 19 C 2.809807 2.401373 1.387002 0.000000 20 C 2.395400 2.721935 2.368984 1.370899 0.000000 21 C 3.553376 4.689416 4.997712 4.300595 3.021338 22 C 4.497501 5.669263 6.097644 5.512878 4.313020 23 C 6.427760 7.619263 8.227555 7.807902 6.673784 24 C 6.552653 7.639471 8.016135 7.423584 6.327689 25 C 7.865082 8.865015 9.123831 8.468651 7.449097 26 C 8.981952 10.019464 10.373235 9.787809 8.757675 27 C 10.213494 11.189814 11.454200 10.823303 9.848549 28 C 10.457476 11.333559 11.428217 10.701957 9.808968 29 C 9.523396 10.334391 10.313530 9.515663 8.666537 30 C 8.193818 9.060114 9.105712 8.327823 7.411823 31 C 11.820120 12.649713 12.684256 11.936993 11.095372 32 H 5.023419 5.289584 5.565116 5.482324 5.156790 33 H 4.315964 5.472740 6.386528 6.293513 5.281155 34 H 1.083160 2.131372 3.400244 3.891940 3.397760 35 H 3.396580 2.137316 1.090275 2.178445 3.377286 36 H 3.962104 4.882057 4.880969 3.942559 2.722957 37 H 7.280326 8.476734 9.164764 8.817986 7.699621 38 H 9.019313 10.124513 10.615677 10.119943 9.046846 39 H 11.090937 12.091994 12.417510 11.829441 10.842472 40 H 9.943899 10.658075 10.497701 9.634162 8.876452 41 H 7.534876 8.331530 8.262293 7.410651 6.536225 42 H 4.067674 5.032700 5.129783 4.225259 2.968273 43 H 4.458815 5.700768 6.177642 5.530545 4.212881 21 22 23 24 25 21 C 0.000000 22 C 1.381264 0.000000 23 C 3.785756 2.420508 0.000000 24 C 3.526933 2.223358 1.407218 0.000000 25 C 4.808925 3.607274 2.556873 1.471247 0.000000 26 C 6.022102 4.727759 3.018771 2.506760 1.402162 27 C 7.223883 5.987473 4.403881 3.776323 2.421566 28 C 7.421936 6.334052 5.216626 4.263136 2.792079 29 C 6.484001 5.556520 4.973623 3.757922 2.422202 30 C 5.117026 4.172376 3.798983 2.479420 1.402507 31 C 8.802632 7.748306 6.620711 5.692716 4.221683 32 H 6.615036 7.811072 9.825615 10.006933 11.359117 33 H 4.634064 5.239103 6.545068 7.164305 8.608190 34 H 3.868196 4.585145 6.215899 6.571320 7.945909 35 H 6.035664 7.094127 9.171023 8.930173 9.978888 36 H 1.084844 2.088810 4.455264 3.867810 4.930981 37 H 4.831327 3.483064 1.081631 2.242503 2.945719 38 H 6.200883 4.840097 2.713125 2.746385 2.168664 39 H 8.155561 6.873393 5.055538 4.651355 3.404466 40 H 6.968053 6.199812 5.918716 4.625461 3.405727 41 H 4.495223 3.790765 4.077005 2.672903 2.151509 42 H 2.700624 3.890814 6.085986 5.900648 7.099419 43 H 2.758657 3.464081 5.177338 5.353628 6.668091 26 27 28 29 30 26 C 0.000000 27 C 1.386366 0.000000 28 C 2.410123 1.401779 0.000000 29 C 2.795292 2.432646 1.402748 0.000000 30 C 2.420304 2.793272 2.408785 1.385111 0.000000 31 C 3.716250 2.450086 1.429603 2.451021 3.715147 32 H 12.476919 13.735658 13.976152 12.995365 11.662363 33 H 9.438426 10.792290 11.366415 10.696296 9.330165 34 H 8.946264 10.231970 10.616421 9.797128 8.449003 35 H 11.225099 12.262104 12.184370 11.052519 9.897414 36 H 6.254692 7.330945 7.323938 6.237606 4.936532 37 H 2.886576 4.219275 5.267059 5.309810 4.321370 38 H 1.083904 2.128873 3.384811 3.879064 3.410861 39 H 2.146800 1.083943 2.160347 3.414800 3.877205 40 H 3.879414 3.414694 2.161170 1.084132 2.146975 41 H 3.399903 3.877090 3.394285 2.144016 1.083863 42 H 8.290486 9.445763 9.567539 8.562449 7.274645 43 H 7.661443 8.914718 9.284904 8.491617 7.168362 31 32 33 34 35 31 C 0.000000 32 H 15.340206 0.000000 33 H 12.784447 4.163167 0.000000 34 H 12.005190 5.232340 3.854969 0.000000 35 H 13.398640 6.211139 7.366785 4.262287 0.000000 36 H 8.642547 6.817119 5.419976 4.513540 5.868852 37 H 6.598236 10.653430 7.144040 6.958301 10.091885 38 H 4.576961 12.457700 9.152899 8.854655 11.495036 39 H 2.675023 14.607433 11.496384 11.040538 13.227027 40 H 2.675884 13.354470 11.337345 10.318288 11.179659 41 H 4.592086 10.935822 8.924540 7.905911 9.039615 42 H 10.892220 4.592014 3.825669 4.529661 6.170430 43 H 10.659418 5.125226 2.748025 4.505173 7.260955 36 37 38 39 40 36 H 0.000000 37 H 5.533494 0.000000 38 H 6.605233 2.215912 0.000000 39 H 8.328940 4.658932 2.449287 0.000000 40 H 6.564824 6.334318 4.963154 4.310270 0.000000 41 H 4.135758 4.808455 4.306103 4.961031 2.474969 42 H 2.679637 7.057523 8.451637 10.370611 8.909945 43 H 3.302192 6.003808 7.611907 9.727258 9.032945 41 42 43 41 H 0.000000 42 H 6.552090 0.000000 43 H 6.675363 1.779263 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3142515 0.0583237 0.0551293 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.3057718629 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.029417 -0.006138 0.001609 Rot= 0.999999 -0.000028 -0.000274 -0.001479 Ang= -0.17 deg. B after Tr= 0.013009 -0.017256 0.008318 Rot= 1.000000 0.000583 -0.000393 -0.000477 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2429 2276. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1739 548. Error on total polarization charges = 0.01013 SCF Done: E(RAPF) = -1753.54737014 A.U. after 13 cycles NFock= 13 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 -0.000560699 -0.001129151 -0.000809546 2 9 0.000537557 0.000974017 0.000765613 3 9 0.000607784 -0.001724453 0.001504679 4 8 0.001295489 -0.001488730 -0.000589875 5 1 -0.001554573 0.000226490 -0.000665908 6 7 -0.000752033 0.001375508 0.001253934 7 7 -0.000773029 -0.001494278 -0.000818404 8 7 -0.000285346 0.000663954 0.002863688 9 7 -0.000373824 -0.000592539 0.000667445 10 7 0.000194822 0.000027617 -0.000727022 11 6 0.001156679 0.000709975 -0.001939336 12 6 0.000359461 -0.000596744 -0.000639417 13 6 -0.000234204 -0.000285460 -0.001219907 14 6 0.000026243 0.002177815 -0.001249512 15 6 0.000504516 -0.000020959 0.001083759 16 6 -0.000589504 -0.000104017 0.000546635 17 6 -0.000495863 -0.000335787 -0.000657886 18 6 -0.000090617 0.000458519 -0.000246614 19 6 -0.000868235 -0.002491700 -0.000495547 20 6 0.001412914 0.000126617 -0.000094644 21 6 -0.000056197 0.000949048 0.000614752 22 6 0.000949922 0.001374675 -0.000220015 23 6 0.000644844 0.000166385 0.001634730 24 6 -0.000612360 0.000120520 -0.000674102 25 6 0.000110719 -0.000440781 -0.000261897 26 6 -0.000160660 0.000892417 0.000164022 27 6 0.000146369 0.000299225 -0.000771949 28 6 -0.000101986 0.000591660 0.000264447 29 6 0.000176524 -0.001064216 -0.000230282 30 6 -0.000012308 0.000070917 0.000165301 31 6 -0.000305864 -0.000254888 0.001161204 32 1 0.000095404 0.000088946 -0.000315360 33 1 -0.000130826 -0.000271103 0.000043615 34 1 0.000300725 -0.000123060 -0.000531466 35 1 0.000023891 0.000082669 -0.000021747 36 1 -0.000246483 0.000591523 -0.000354928 37 1 -0.000114842 0.000090487 0.000297056 38 1 0.000123458 -0.000331712 -0.000158928 39 1 -0.000067837 0.000031493 0.000338857 40 1 -0.000073803 0.000173793 0.000249978 41 1 0.000114009 -0.000107608 -0.000322017 42 1 -0.000284897 0.000843591 -0.000178499 43 1 -0.000035341 -0.000250678 0.000575091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863688 RMS 0.000774934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004733094 RMS 0.000796989 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= -4.16D-04 DEPred=-1.06D-03 R= 3.94D-01 Trust test= 3.94D-01 RLast= 1.96D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00861 0.01118 0.01134 0.01174 Eigenvalues --- 0.01412 0.01500 0.01550 0.01586 0.01689 Eigenvalues --- 0.01691 0.01727 0.01785 0.01819 0.01948 Eigenvalues --- 0.02032 0.02067 0.02067 0.02084 0.02129 Eigenvalues --- 0.02136 0.02171 0.02171 0.02174 0.02200 Eigenvalues --- 0.02203 0.02206 0.02212 0.02251 0.02262 Eigenvalues --- 0.02280 0.02313 0.02444 0.02460 0.02511 Eigenvalues --- 0.02548 0.03226 0.04384 0.05482 0.06722 Eigenvalues --- 0.07254 0.07424 0.09438 0.11123 0.12820 Eigenvalues --- 0.15988 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16010 0.16133 Eigenvalues --- 0.16291 0.17101 0.19334 0.22002 0.22121 Eigenvalues --- 0.22195 0.22983 0.23475 0.23595 0.23693 Eigenvalues --- 0.23862 0.24084 0.24674 0.24972 0.24974 Eigenvalues --- 0.24990 0.24997 0.24999 0.25000 0.25313 Eigenvalues --- 0.26266 0.26975 0.27649 0.28065 0.34252 Eigenvalues --- 0.34342 0.34949 0.34954 0.35097 0.35291 Eigenvalues --- 0.35349 0.35365 0.35429 0.35505 0.35525 Eigenvalues --- 0.35628 0.35786 0.35797 0.35892 0.38793 Eigenvalues --- 0.39763 0.40989 0.41575 0.42227 0.42363 Eigenvalues --- 0.43607 0.44081 0.44933 0.45359 0.45642 Eigenvalues --- 0.46565 0.46599 0.46636 0.47288 0.48180 Eigenvalues --- 0.48251 0.50265 0.51520 0.52100 0.52205 Eigenvalues --- 0.53688 0.53872 0.54313 0.55524 0.57325 Eigenvalues --- 0.59396 0.63149 1.26341 RFO step: Lambda=-2.57426933D-04 EMin= 2.30783372D-03 Quartic linear search produced a step of -0.31039. Iteration 1 RMS(Cart)= 0.03477796 RMS(Int)= 0.00021870 Iteration 2 RMS(Cart)= 0.00041336 RMS(Int)= 0.00001472 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34386 0.00131 0.00359 -0.00058 0.00301 3.34687 R2 3.17544 0.00146 0.00655 -0.00323 0.00331 3.17875 R3 2.55240 -0.00130 -0.00359 0.00194 -0.00166 2.55074 R4 2.59710 0.00039 -0.00645 0.00701 0.00056 2.59765 R5 1.82481 0.00150 0.00113 0.00093 0.00207 1.82688 R6 2.65602 0.00136 0.00380 -0.00239 0.00141 2.65744 R7 2.56936 -0.00038 0.00008 -0.00067 -0.00058 2.56878 R8 2.49790 0.00017 -0.00071 0.00001 -0.00069 2.49721 R9 2.55423 0.00110 0.00119 -0.00047 0.00072 2.55495 R10 2.49644 0.00001 -0.00036 0.00034 -0.00003 2.49641 R11 2.54341 0.00039 0.00093 0.00011 0.00104 2.54445 R12 2.72742 -0.00063 -0.00131 0.00011 -0.00120 2.72623 R13 2.53786 0.00022 -0.00260 0.00301 0.00042 2.53828 R14 2.52825 -0.00057 0.00275 -0.00322 -0.00047 2.52778 R15 2.19794 -0.00070 -0.00014 -0.00028 -0.00043 2.19751 R16 2.04375 0.00034 0.00029 0.00016 0.00045 2.04421 R17 2.04065 0.00026 0.00031 0.00020 0.00051 2.04116 R18 2.93154 -0.00067 -0.00202 0.00094 -0.00108 2.93045 R19 2.05422 0.00072 0.00067 0.00063 0.00130 2.05552 R20 2.06336 0.00049 0.00050 0.00068 0.00118 2.06455 R21 2.96781 -0.00356 0.00084 -0.00918 -0.00834 2.95947 R22 2.79025 0.00150 -0.00069 0.00348 0.00280 2.79304 R23 2.64237 0.00036 -0.00032 0.00109 0.00080 2.64317 R24 2.64223 -0.00331 -0.00048 -0.00398 -0.00447 2.63776 R25 2.62053 0.00045 0.00059 0.00011 0.00074 2.62126 R26 2.04688 0.00013 0.00022 0.00004 0.00026 2.04714 R27 2.63876 -0.00028 0.00246 -0.00341 -0.00094 2.63782 R28 2.62105 -0.00058 -0.00617 0.00523 -0.00096 2.62009 R29 2.06032 0.00003 -0.00056 0.00062 0.00006 2.06038 R30 2.59062 -0.00019 -0.00339 0.00318 -0.00024 2.59038 R31 2.61021 0.00065 0.00207 -0.00105 0.00102 2.61123 R32 2.05006 0.00054 0.00016 0.00054 0.00071 2.05076 R33 2.65926 -0.00044 -0.00472 0.00391 -0.00081 2.65845 R34 2.04399 0.00011 -0.00009 0.00034 0.00025 2.04424 R35 2.78025 -0.00019 0.00025 -0.00056 -0.00032 2.77993 R36 2.64970 -0.00034 -0.00006 -0.00054 -0.00060 2.64910 R37 2.65035 -0.00022 0.00027 -0.00088 -0.00061 2.64974 R38 2.61985 0.00002 -0.00053 0.00077 0.00024 2.62009 R39 2.04828 0.00036 0.00049 0.00030 0.00079 2.04907 R40 2.64898 -0.00024 0.00037 -0.00097 -0.00060 2.64838 R41 2.04835 0.00024 0.00031 0.00022 0.00053 2.04889 R42 2.65081 -0.00025 -0.00013 -0.00035 -0.00049 2.65032 R43 2.70156 0.00035 -0.00016 0.00093 0.00077 2.70233 R44 2.61748 0.00019 -0.00021 0.00074 0.00053 2.61801 R45 2.04871 0.00022 0.00036 0.00009 0.00045 2.04916 R46 2.04820 0.00019 0.00011 0.00035 0.00046 2.04866 A1 1.55467 0.00002 -0.00135 0.00227 0.00090 1.55557 A2 1.91487 -0.00092 -0.00321 -0.00177 -0.00499 1.90989 A3 1.78349 0.00157 0.00259 -0.00037 0.00223 1.78572 A4 1.78122 0.00160 0.00289 -0.00042 0.00246 1.78368 A5 1.91884 -0.00117 -0.00201 0.00012 -0.00189 1.91696 A6 2.11419 0.00017 -0.00058 0.00001 -0.00057 2.11362 A7 2.24979 0.00100 0.00250 -0.00015 0.00235 2.25214 A8 1.95585 0.00081 -0.00010 0.00267 0.00256 1.95841 A9 2.01524 -0.00171 -0.00313 0.00058 -0.00256 2.01267 A10 2.14923 0.00080 0.00133 -0.00020 0.00112 2.15036 A11 2.11865 0.00091 0.00181 -0.00031 0.00150 2.12015 A12 1.92597 -0.00029 -0.00035 0.00011 -0.00024 1.92573 A13 2.21671 0.00005 0.00034 -0.00106 -0.00071 2.21600 A14 2.14049 0.00023 0.00000 0.00095 0.00096 2.14145 A15 1.95673 0.00024 0.00120 0.00008 0.00127 1.95800 A16 1.88063 -0.00019 -0.00067 -0.00241 -0.00309 1.87755 A17 1.90367 0.00034 0.00206 0.00169 0.00374 1.90741 A18 1.92588 -0.00044 -0.00134 -0.00272 -0.00407 1.92182 A19 1.88575 -0.00017 -0.00107 0.00158 0.00051 1.88626 A20 1.91090 0.00023 -0.00016 0.00190 0.00175 1.91266 A21 1.83194 0.00042 0.00094 0.00360 0.00457 1.83651 A22 1.95586 -0.00008 -0.00204 0.00149 -0.00053 1.95533 A23 1.95372 0.00123 0.00241 0.00550 0.00794 1.96165 A24 1.93637 -0.00054 -0.00321 -0.00247 -0.00570 1.93068 A25 1.93077 -0.00036 0.00349 -0.00489 -0.00143 1.92935 A26 1.85699 -0.00067 -0.00158 -0.00331 -0.00492 1.85206 A27 2.08135 0.00353 0.00216 0.00558 0.00772 2.08908 A28 2.14372 -0.00473 -0.00608 -0.00417 -0.01026 2.13346 A29 2.05718 0.00120 0.00368 -0.00144 0.00229 2.05947 A30 2.07496 -0.00080 0.00208 -0.00353 -0.00137 2.07359 A31 2.13429 0.00060 -0.00160 0.00331 0.00169 2.13597 A32 2.07318 0.00019 -0.00078 0.00016 -0.00065 2.07253 A33 2.06218 0.00049 0.00137 -0.00008 0.00126 2.06344 A34 2.09169 -0.00038 0.00047 -0.00196 -0.00152 2.09017 A35 2.12826 -0.00012 -0.00184 0.00193 0.00015 2.12841 A36 2.08138 -0.00055 -0.00838 0.00689 -0.00149 2.07989 A37 2.05952 0.00035 0.00488 -0.00393 0.00096 2.06048 A38 2.14122 0.00020 0.00334 -0.00292 0.00044 2.14165 A39 2.06653 0.00088 0.01725 -0.01444 0.00274 2.06927 A40 2.05191 -0.00263 0.00448 -0.00964 -0.00516 2.04674 A41 2.07591 0.00327 0.00887 -0.00098 0.00790 2.08380 A42 2.15440 -0.00062 -0.01331 0.01091 -0.00243 2.15196 A43 2.22722 0.00245 0.00215 0.00372 0.00587 2.23308 A44 2.04449 -0.00157 0.00004 -0.00425 -0.00421 2.04028 A45 2.01148 -0.00088 -0.00219 0.00054 -0.00165 2.00982 A46 1.96881 -0.00083 0.00035 -0.00311 -0.00277 1.96604 A47 2.18845 0.00165 0.00027 0.00367 0.00394 2.19239 A48 2.12426 -0.00081 -0.00056 -0.00032 -0.00087 2.12339 A49 1.95142 -0.00031 -0.00071 -0.00041 -0.00114 1.95028 A50 2.09589 0.00047 0.00042 0.00167 0.00209 2.09798 A51 2.23588 -0.00016 0.00026 -0.00125 -0.00099 2.23488 A52 1.99392 0.00031 0.00181 -0.00131 0.00049 1.99441 A53 2.10226 -0.00042 -0.00264 0.00168 -0.00095 2.10131 A54 2.18690 0.00011 0.00085 -0.00033 0.00052 2.18742 A55 2.11985 0.00048 0.00052 0.00126 0.00178 2.12163 A56 2.08115 -0.00020 0.00034 -0.00104 -0.00070 2.08046 A57 2.08218 -0.00029 -0.00086 -0.00023 -0.00108 2.08110 A58 2.10393 0.00020 0.00055 0.00015 0.00071 2.10463 A59 2.11057 -0.00023 -0.00095 -0.00010 -0.00105 2.10953 A60 2.06867 0.00003 0.00039 -0.00005 0.00034 2.06901 A61 2.08797 0.00028 0.00052 0.00040 0.00092 2.08888 A62 2.09788 0.00011 0.00037 0.00055 0.00092 2.09880 A63 2.09734 -0.00039 -0.00089 -0.00094 -0.00183 2.09551 A64 2.09991 -0.00057 -0.00118 -0.00083 -0.00201 2.09789 A65 2.09157 0.00010 0.00027 0.00024 0.00050 2.09207 A66 2.09171 0.00047 0.00091 0.00059 0.00151 2.09322 A67 2.08641 0.00040 0.00081 0.00071 0.00152 2.08792 A68 2.09700 -0.00043 -0.00093 -0.00102 -0.00195 2.09505 A69 2.09978 0.00003 0.00012 0.00031 0.00043 2.10021 A70 2.10599 -0.00003 0.00015 -0.00020 -0.00005 2.10594 A71 2.08194 -0.00030 -0.00115 -0.00042 -0.00156 2.08038 A72 2.09526 0.00032 0.00099 0.00062 0.00161 2.09687 A73 3.13538 0.00060 0.00327 0.01687 0.02014 3.15552 A74 3.14079 0.00004 0.00025 0.00100 0.00125 3.14203 D1 0.00369 -0.00042 -0.00494 -0.00832 -0.01325 -0.00956 D2 3.08399 -0.00028 -0.00377 -0.00389 -0.00767 3.07633 D3 -0.01009 0.00046 0.00528 0.00893 0.01423 0.00414 D4 3.13392 0.00008 -0.00040 0.00317 0.00277 3.13669 D5 -2.91612 0.00068 0.00178 0.01533 0.01712 -2.89901 D6 -0.81295 0.00025 -0.00262 0.01542 0.01279 -0.80016 D7 1.27182 0.00019 -0.00440 0.01602 0.01161 1.28344 D8 0.00640 -0.00032 -0.00197 -0.00516 -0.00713 -0.00073 D9 3.13614 0.00001 -0.00033 0.00129 0.00097 3.13711 D10 -0.00531 0.00011 0.00038 0.00153 0.00191 -0.00340 D11 3.14100 0.00003 -0.00036 0.00023 -0.00012 3.14087 D12 0.00101 -0.00028 -0.00224 -0.00504 -0.00728 -0.00627 D13 -3.11387 -0.00020 0.00057 -0.00427 -0.00369 -3.11756 D14 -0.00469 0.00038 0.00264 0.00641 0.00905 0.00436 D15 -3.13466 0.00006 0.00103 0.00008 0.00111 -3.13355 D16 0.00292 0.00011 0.00120 0.00227 0.00347 0.00639 D17 3.14004 0.00018 0.00189 0.00350 0.00540 -3.13775 D18 3.11513 -0.00001 -0.00199 0.00143 -0.00055 3.11458 D19 -0.03093 0.00006 -0.00129 0.00266 0.00137 -0.02956 D20 1.79057 -0.00038 -0.00154 -0.00779 -0.00933 1.78124 D21 -0.33190 0.00014 -0.00017 -0.00281 -0.00298 -0.33488 D22 -2.40484 -0.00021 -0.00074 -0.00465 -0.00539 -2.41022 D23 -1.31875 -0.00023 0.00197 -0.00687 -0.00490 -1.32365 D24 2.84196 0.00029 0.00335 -0.00189 0.00145 2.84341 D25 0.76902 -0.00007 0.00277 -0.00373 -0.00095 0.76807 D26 0.00413 0.00026 0.00311 0.00525 0.00835 0.01248 D27 -3.07872 0.00002 0.00197 0.00084 0.00282 -3.07590 D28 -0.01211 0.00010 0.00098 0.00169 0.00266 -0.00945 D29 -3.13909 -0.00005 -0.00118 -0.00108 -0.00227 -3.14136 D30 1.13338 -0.00023 0.00189 0.00890 0.01079 1.14417 D31 -0.98264 -0.00010 0.00550 0.00626 0.01176 -0.97087 D32 -3.03938 0.00130 0.00729 0.01500 0.02228 -3.01710 D33 -3.05348 -0.00061 0.00092 0.00403 0.00495 -3.04853 D34 1.11368 -0.00047 0.00453 0.00139 0.00593 1.11961 D35 -0.94306 0.00092 0.00632 0.01013 0.01645 -0.92661 D36 -0.96485 -0.00070 -0.00069 0.00571 0.00502 -0.95983 D37 -3.08087 -0.00056 0.00291 0.00307 0.00599 -3.07488 D38 1.14557 0.00084 0.00471 0.01182 0.01651 1.16208 D39 -0.04711 0.00023 0.01426 0.00392 0.01818 -0.02894 D40 -3.14130 0.00031 0.01936 0.00465 0.02402 -3.11727 D41 1.99430 0.00035 0.01211 0.00777 0.01986 2.01416 D42 -1.09988 0.00043 0.01721 0.00850 0.02571 -1.07417 D43 -2.18777 -0.00080 0.01356 -0.00159 0.01197 -2.17580 D44 1.00124 -0.00072 0.01866 -0.00086 0.01782 1.01905 D45 0.10492 0.00050 0.00653 0.00632 0.01285 0.11778 D46 -3.03826 0.00055 0.00772 0.00876 0.01648 -3.02178 D47 -1.93153 -0.00056 0.00152 0.00154 0.00308 -1.92845 D48 1.20847 -0.00051 0.00272 0.00398 0.00671 1.21517 D49 2.24693 0.00070 0.00441 0.00931 0.01371 2.26064 D50 -0.89626 0.00075 0.00560 0.01175 0.01734 -0.87892 D51 -3.11602 0.00017 0.00164 0.00277 0.00443 -3.11159 D52 -0.01694 -0.00012 -0.00508 0.00101 -0.00406 -0.02100 D53 -0.01950 -0.00008 -0.00357 0.00199 -0.00152 -0.02101 D54 3.07959 -0.00037 -0.01028 0.00023 -0.01001 3.06958 D55 0.06660 -0.00045 -0.00103 -0.00970 -0.01070 0.05590 D56 -3.12308 0.00008 0.00016 -0.00262 -0.00243 -3.12551 D57 -3.02820 -0.00043 0.00405 -0.00916 -0.00510 -3.03330 D58 0.06530 0.00010 0.00524 -0.00209 0.00318 0.06848 D59 3.13720 -0.00000 -0.00158 0.00426 0.00271 3.13991 D60 -0.05374 0.00001 -0.00151 0.00158 0.00010 -0.05364 D61 0.03661 0.00026 0.00494 0.00587 0.01083 0.04744 D62 3.12885 0.00028 0.00500 0.00319 0.00822 3.13707 D63 -3.10749 -0.00001 0.00394 -0.00697 -0.00300 -3.11049 D64 0.08236 0.00001 0.00716 -0.00801 -0.00083 0.08153 D65 0.08427 -0.00005 0.00386 -0.00430 -0.00043 0.08384 D66 -3.00907 -0.00003 0.00707 -0.00533 0.00174 -3.00733 D67 -0.03884 0.00006 -0.00196 0.00394 0.00198 -0.03686 D68 3.05213 0.00004 -0.00530 0.00501 -0.00028 3.05185 D69 3.05726 0.00029 -0.00143 0.00608 0.00468 3.06194 D70 -0.03562 -0.00009 -0.00253 -0.00087 -0.00341 -0.03903 D71 0.08041 0.00003 -0.00030 0.00064 0.00034 0.08076 D72 -3.12761 0.00019 0.00099 0.00536 0.00636 -3.12125 D73 -3.05961 -0.00002 -0.00147 -0.00176 -0.00323 -3.06284 D74 0.01555 0.00014 -0.00018 0.00297 0.00279 0.01834 D75 0.01503 -0.00043 -0.00484 -0.00818 -0.01301 0.00202 D76 3.14119 -0.00028 -0.00257 -0.00524 -0.00782 3.13338 D77 -3.12923 -0.00001 0.00141 -0.00184 -0.00043 -3.12965 D78 -0.00306 0.00014 0.00367 0.00111 0.00477 0.00171 D79 -3.05944 0.00008 0.00374 -0.00146 0.00229 -3.05715 D80 0.08174 0.00006 0.00364 -0.00180 0.00185 0.08358 D81 0.09847 -0.00009 0.00133 -0.00455 -0.00322 0.09526 D82 -3.04354 -0.00011 0.00123 -0.00488 -0.00366 -3.04719 D83 -3.13974 0.00001 0.00035 -0.00004 0.00031 -3.13943 D84 0.00801 0.00002 0.00083 -0.00007 0.00076 0.00877 D85 0.00227 0.00002 0.00045 0.00030 0.00075 0.00302 D86 -3.13317 0.00003 0.00093 0.00027 0.00120 -3.13196 D87 3.14004 -0.00001 -0.00025 -0.00014 -0.00039 3.13965 D88 0.00010 -0.00001 -0.00050 0.00013 -0.00037 -0.00027 D89 -0.00196 -0.00002 -0.00035 -0.00048 -0.00082 -0.00278 D90 3.14129 -0.00002 -0.00060 -0.00021 -0.00080 3.14049 D91 -0.00102 -0.00000 -0.00019 0.00011 -0.00008 -0.00110 D92 -3.14065 -0.00000 0.00005 0.00001 0.00005 -3.14059 D93 3.13456 -0.00002 -0.00067 0.00014 -0.00052 3.13403 D94 -0.00507 -0.00001 -0.00043 0.00004 -0.00039 -0.00546 D95 -0.00056 -0.00002 -0.00018 -0.00036 -0.00053 -0.00109 D96 -3.14149 -0.00001 -0.00006 -0.00024 -0.00030 3.14139 D97 3.13907 -0.00002 -0.00041 -0.00025 -0.00066 3.13840 D98 -0.00187 -0.00001 -0.00030 -0.00013 -0.00043 -0.00230 D99 0.00087 0.00002 0.00027 0.00019 0.00046 0.00133 D100 3.14158 0.00001 0.00021 0.00019 0.00040 -3.14120 D101 -3.14139 0.00001 0.00016 0.00007 0.00023 -3.14116 D102 -0.00067 0.00001 0.00009 0.00007 0.00017 -0.00050 D103 0.00040 0.00000 -0.00001 0.00023 0.00022 0.00063 D104 3.14033 0.00000 0.00024 -0.00004 0.00020 3.14053 D105 -3.14031 0.00001 0.00006 0.00023 0.00029 -3.14003 D106 -0.00039 0.00001 0.00031 -0.00005 0.00026 -0.00012 Item Value Threshold Converged? Maximum Force 0.004733 0.000002 NO RMS Force 0.000797 0.000001 NO Maximum Displacement 0.151375 0.000006 NO RMS Displacement 0.034776 0.000004 NO Predicted change in Energy=-2.315426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184176 5.344835 7.729383 2 9 0 -0.352506 7.447444 1.437103 3 9 0 2.962569 10.153626 4.799878 4 8 0 2.692468 5.920849 5.025153 5 1 0 1.745548 5.731826 4.978172 6 7 0 5.191257 6.083098 1.643010 7 7 0 4.923046 8.144593 2.541402 8 7 0 4.743574 7.188125 3.479978 9 7 0 1.864758 7.719053 8.746202 10 7 0 -0.081825 9.166983 15.951664 11 6 0 5.191353 7.430452 1.462899 12 6 0 4.902037 5.970490 2.927512 13 6 0 4.394536 7.531795 4.836931 14 6 0 2.887676 7.309676 5.128128 15 6 0 2.005601 8.104239 4.106739 16 6 0 1.182476 7.409323 3.214586 17 6 0 0.436307 8.129995 2.293749 18 6 0 0.435495 9.525732 2.274085 19 6 0 1.277920 10.214154 3.133595 20 6 0 2.053093 9.495663 4.006458 21 6 0 2.535733 7.830110 6.465966 22 6 0 2.184989 7.110609 7.592324 23 6 0 1.764929 5.496612 9.351336 24 6 0 1.635367 6.844665 9.732163 25 6 0 1.269526 7.317568 11.076258 26 6 0 1.121486 6.430086 12.151258 27 6 0 0.773554 6.897612 13.409322 28 6 0 0.569452 8.269851 13.607795 29 6 0 0.717486 9.166844 12.539867 30 6 0 1.065135 8.688684 11.286944 31 6 0 0.210250 8.756290 14.903666 32 1 0 5.398094 7.900885 0.510992 33 1 0 4.800437 5.055637 3.492679 34 1 0 1.141452 6.327186 3.185743 35 1 0 -0.268597 10.028851 1.610840 36 1 0 2.548746 8.907840 6.592561 37 1 0 1.620867 4.614737 9.961052 38 1 0 1.281903 5.365745 12.020115 39 1 0 0.661414 6.206479 14.237152 40 1 0 0.559281 10.228114 12.696489 41 1 0 1.180811 9.374528 10.455368 42 1 0 4.654622 8.577076 4.988297 43 1 0 4.968505 6.908039 5.526185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.102711 0.000000 3 F 5.684397 5.442555 0.000000 4 O 2.811230 4.947369 4.247364 0.000000 5 H 2.812707 4.459187 4.589689 0.966744 0.000000 6 N 6.828727 5.712894 5.612670 4.208226 4.808286 7 N 6.500400 5.434790 3.602832 4.011176 4.675017 8 N 5.292039 5.496418 3.702473 2.863667 3.654251 9 N 2.602472 7.642837 4.765061 4.214837 4.261611 10 N 9.346095 14.618569 11.601902 11.731272 11.642901 11 C 7.256840 5.543945 4.849596 4.605755 5.207307 12 C 5.553033 5.657997 4.976537 3.047089 3.771682 13 C 4.246736 5.839551 2.987624 2.351088 3.205772 14 C 3.334972 4.913392 2.863810 1.406255 1.953600 15 C 4.557384 3.622016 2.365633 2.466265 2.540741 16 C 5.064474 2.348845 3.634980 2.788150 2.498255 17 C 6.352817 1.349794 4.093625 4.175064 3.830333 18 C 7.092113 2.375030 3.627669 5.065321 4.839633 19 C 6.756688 3.631950 2.370276 4.900143 4.869538 20 C 5.577341 4.072308 1.374619 3.771715 3.899395 21 C 2.810055 5.811869 2.890806 2.397037 2.690859 22 C 1.771086 6.666265 4.202658 2.874619 2.987966 23 C 1.682122 8.421660 6.621018 4.444791 4.379528 24 C 2.561603 8.551198 6.085895 4.911908 4.883746 25 C 3.991220 9.775539 7.092430 6.371143 6.318847 26 C 4.675474 10.862816 8.443762 7.314963 7.233960 27 C 6.054971 12.037622 9.461286 8.656246 8.566686 28 C 6.761567 12.233238 9.319604 9.148047 9.071669 29 C 6.316620 11.285946 8.119210 8.420687 8.368721 30 C 5.008974 10.028447 6.915803 7.036985 7.000470 31 C 8.185643 13.541717 10.564769 10.572897 10.489040 32 H 8.304687 5.842320 5.422285 5.623042 6.164544 33 H 4.987796 6.041437 5.574586 2.746015 3.463562 34 H 4.764131 2.558248 4.534704 2.440120 1.982974 35 H 8.086573 2.588607 4.541582 6.107464 5.818946 36 H 3.757697 6.093338 2.221923 3.376321 3.652183 37 H 2.414686 9.196528 7.688769 5.217026 5.108085 38 H 4.384623 10.908937 8.824980 7.157327 7.066679 39 H 6.738865 12.899972 10.485104 9.437568 9.334311 40 H 7.152541 11.633454 8.254563 9.052758 9.010896 41 H 4.967511 9.348465 5.980486 6.610616 6.602112 42 H 4.905511 6.241664 2.320356 3.302567 4.069184 43 H 3.879456 6.732362 3.883958 2.530992 3.474369 6 7 8 9 10 6 N 0.000000 7 N 2.264687 0.000000 8 N 2.189968 1.352022 0.000000 9 N 8.012321 6.930638 6.025162 0.000000 10 N 15.558064 14.350232 13.518259 7.602919 0.000000 11 C 1.359339 1.321043 2.080345 8.012242 15.516000 12 C 1.321467 2.208223 1.346464 6.792620 14.306816 13 C 3.596473 2.433987 1.442656 4.660176 12.093344 14 C 4.353967 3.395728 2.485061 3.782117 11.376136 15 C 4.505927 3.311102 2.954418 4.657555 12.074313 16 C 4.505447 3.871132 3.577817 5.582133 12.919790 17 C 5.217548 4.493593 4.565830 6.621442 13.707022 18 C 5.904850 4.702884 5.047586 6.869875 13.692060 19 C 5.882318 4.233287 4.613847 6.170192 12.932455 20 C 5.203803 3.494054 3.583378 5.065272 12.138940 21 C 5.776224 4.604385 3.768664 2.379499 9.930625 22 C 6.744462 5.837627 4.843940 1.343200 8.902005 23 C 8.455884 7.959943 6.797528 2.305514 7.774732 24 C 8.868976 8.012845 6.990617 1.337645 6.857413 25 C 10.290290 9.320727 8.353995 2.438166 5.386657 26 C 11.274162 10.475720 9.427897 3.715952 4.835458 27 C 12.594667 11.699783 10.697538 4.859031 3.513577 28 C 13.011498 11.892625 11.007548 5.061254 2.592823 29 C 12.176437 10.895000 10.109713 4.219505 3.504178 30 C 10.808304 9.574133 8.759641 2.834599 4.827412 31 C 14.415318 13.244251 12.389948 6.459692 1.162875 32 H 2.151416 2.099436 3.122707 8.963047 16.433104 33 H 2.151673 3.234441 2.133284 6.581147 13.998784 34 H 4.340568 4.244831 3.715248 5.777470 13.135052 35 H 6.736468 5.600851 6.056835 7.797420 14.367914 36 H 6.281726 4.757282 4.178858 2.553277 9.725219 37 H 9.170256 8.855251 7.640546 3.342473 7.714243 38 H 11.112244 10.527389 9.393518 4.073854 5.636155 39 H 13.384585 12.597950 11.547487 5.821207 3.500934 40 H 12.681316 11.247635 10.568534 4.858439 3.483272 41 H 10.226184 8.840131 8.132017 2.475809 5.643279 42 H 4.207000 2.499277 2.052345 4.758298 11.957314 43 H 3.976078 3.231108 2.077500 4.545272 11.802512 11 12 13 14 15 11 C 0.000000 12 C 2.088130 0.000000 13 C 3.468324 2.518156 0.000000 14 C 4.330752 3.270135 1.550729 0.000000 15 C 4.194388 3.785869 2.562788 1.566085 0.000000 16 C 4.374922 3.998472 3.600601 2.565010 1.398706 17 C 4.877513 5.000786 4.742699 3.836123 2.397974 18 C 5.259886 5.746017 5.120348 4.366882 2.800802 19 C 5.084798 5.584387 4.450808 3.873689 2.434804 20 C 4.536900 4.659126 3.166831 2.594843 1.395842 21 C 5.678267 4.645238 2.489557 1.478014 2.433545 22 C 6.834499 5.517490 3.556921 2.570148 3.628882 23 C 8.815188 7.164601 5.606840 4.731093 5.862033 24 C 9.020471 7.598591 5.661136 4.793918 5.776590 25 C 10.383166 9.022850 6.981461 6.164311 7.052294 26 C 11.480660 9.979042 8.088634 7.295030 8.264305 27 C 12.748250 11.303639 9.327357 8.556721 9.461075 28 C 13.021715 11.752736 9.597086 8.843125 9.610412 29 C 12.071858 10.960133 8.690760 7.943089 8.596861 30 C 10.729430 9.591168 7.350237 6.569196 7.265081 31 C 14.395258 13.160616 10.970269 10.238283 10.964584 32 H 1.081747 3.132422 4.456131 5.288636 4.947703 33 H 3.148423 1.080135 2.846599 3.378467 4.181166 34 H 4.537299 3.786279 3.841882 2.790599 2.180115 35 H 6.048521 6.703683 6.195785 5.452273 3.886594 36 H 5.956464 5.253435 2.895285 2.193983 2.668350 37 H 9.638217 7.878758 6.516064 5.676677 6.826246 38 H 11.445594 9.805433 8.122709 7.338724 8.405035 39 H 13.608820 12.080833 10.200825 9.441801 10.393921 40 H 12.469023 11.507380 9.151610 8.439123 8.965852 41 H 10.036352 9.061104 6.729824 5.962926 6.526791 42 H 3.745831 3.332017 1.087735 2.178980 2.831613 43 H 4.102787 2.763425 1.092512 2.156295 3.496358 16 17 18 19 20 16 C 0.000000 17 C 1.387112 0.000000 18 C 2.433457 1.395876 0.000000 19 C 2.807623 2.399452 1.386492 0.000000 20 C 2.395381 2.722576 2.370368 1.370771 0.000000 21 C 3.546806 4.680269 4.985780 4.286077 3.009350 22 C 4.500983 5.672031 6.097312 5.507725 4.308632 23 C 6.454255 7.649148 8.251587 7.820018 6.681554 24 C 6.557648 7.643286 8.015656 7.417703 6.323447 25 C 7.862689 8.859275 9.113169 8.454359 7.439096 26 C 8.990368 10.026447 10.373628 9.780690 8.752338 27 C 10.215757 11.188765 11.446170 10.809459 9.838746 28 C 10.446775 11.315694 11.403867 10.676662 9.792317 29 C 9.500839 10.302283 10.275923 9.480976 8.643554 30 C 8.173952 9.032448 9.073518 8.297557 7.391397 31 C 11.806529 12.627484 12.655003 11.907975 11.076637 32 H 5.032146 5.277315 5.511444 5.404173 5.094177 33 H 4.325137 5.471265 6.365488 6.256785 5.246494 34 H 1.083298 2.131432 3.400028 3.889712 3.397633 35 H 3.396990 2.137500 1.090306 2.178264 3.378390 36 H 3.939918 4.852548 4.847355 3.909719 2.697987 37 H 7.315511 8.517497 9.198502 8.836586 7.711514 38 H 9.040101 10.146837 10.630475 10.123109 9.048185 39 H 11.100238 12.099399 12.417063 11.820766 10.836171 40 H 9.911631 10.612927 10.446778 9.589869 8.847858 41 H 7.502729 8.289461 8.216553 7.370398 6.508762 42 H 4.070072 5.025401 5.105675 4.185935 2.928440 43 H 4.464166 5.699354 6.162519 5.502299 4.183897 21 22 23 24 25 21 C 0.000000 22 C 1.381806 0.000000 23 C 3.790081 2.423955 0.000000 24 C 3.528428 2.225246 1.406791 0.000000 25 C 4.808407 3.608144 2.556690 1.471078 0.000000 26 C 6.023513 4.730542 3.020754 2.507583 1.401844 27 C 7.223920 5.989572 4.406004 3.777171 2.421887 28 C 7.420604 6.335590 5.218953 4.264723 2.793855 29 C 6.479595 5.555164 4.973376 3.757422 2.422131 30 C 5.112890 4.170685 3.798107 2.478491 1.402185 31 C 8.801163 7.750070 6.623511 5.694709 4.223865 32 H 6.607559 7.816255 9.855562 10.015174 11.358265 33 H 4.654784 5.279258 6.613064 7.221457 8.665699 34 H 3.868160 4.595724 6.252448 6.585389 7.953457 35 H 6.022539 7.093262 9.197374 8.928606 9.965491 36 H 1.085217 2.088513 4.456645 3.866271 4.926349 37 H 4.836449 3.486902 1.081764 2.241692 2.944898 38 H 6.204334 4.844115 2.715295 2.747156 2.168095 39 H 8.157241 6.876952 5.058938 4.653041 3.405227 40 H 6.962485 6.197924 5.918678 4.625248 3.406005 41 H 4.487356 3.785594 4.074102 2.670179 2.150455 42 H 2.689080 3.876928 6.072536 5.883996 7.078737 43 H 2.766185 3.472452 5.185249 5.366943 6.682326 26 27 28 29 30 26 C 0.000000 27 C 1.386493 0.000000 28 C 2.410597 1.401460 0.000000 29 C 2.793577 2.430742 1.402491 0.000000 30 C 2.418983 2.792390 2.409870 1.385392 0.000000 31 C 3.717166 2.450522 1.430010 2.452221 3.716998 32 H 12.487931 13.738990 13.963459 12.969371 11.641147 33 H 9.507616 10.860407 11.425759 10.743561 9.375610 34 H 8.966127 10.246087 10.616982 9.784837 8.438717 35 H 11.224252 12.251322 12.154149 11.007227 9.859101 36 H 6.251036 7.325337 7.316977 6.228246 4.928120 37 H 2.888231 4.221377 5.269163 5.309243 4.320171 38 H 1.084322 2.129538 3.385580 3.877765 3.409758 39 H 2.147701 1.084224 2.159178 3.412869 3.876604 40 H 3.877934 3.412666 2.159948 1.084368 2.147685 41 H 3.398426 3.876444 3.395861 2.145446 1.084104 42 H 8.270467 9.423214 9.543519 8.536690 7.250506 43 H 7.675909 8.929814 9.301539 8.506768 7.182851 31 32 33 34 35 31 C 0.000000 32 H 15.323006 0.000000 33 H 12.844269 4.164503 0.000000 34 H 12.003224 5.267810 3.885771 0.000000 35 H 13.362183 6.152178 7.346378 4.262731 0.000000 36 H 8.635161 6.791040 5.433124 4.499628 5.831949 37 H 6.600889 10.694384 7.221073 7.004794 10.129598 38 H 4.578111 12.483184 9.230027 8.887645 11.510935 39 H 2.673822 14.618981 11.571501 11.062488 13.224946 40 H 2.675766 13.316022 11.377699 10.296137 11.118304 41 H 4.594732 10.901730 8.957317 7.882593 8.986356 42 H 10.867342 4.588708 3.828664 4.544619 6.144342 43 H 10.676806 5.130541 2.755863 4.523426 7.245455 36 37 38 39 40 36 H 0.000000 37 H 5.535199 0.000000 38 H 6.603762 2.217803 0.000000 39 H 8.324611 4.662534 2.450937 0.000000 40 H 6.554314 6.334003 4.962086 4.307856 0.000000 41 H 4.124357 4.805581 4.304532 4.960665 2.477404 42 H 2.667917 7.045005 8.434118 10.349240 8.883354 43 H 3.315357 6.011153 7.625014 9.742903 9.048614 41 42 43 41 H 0.000000 42 H 6.526267 0.000000 43 H 6.687828 1.781441 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3144596 0.0583277 0.0551527 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.9913754682 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.018872 0.003925 0.002166 Rot= 1.000000 -0.000005 0.000141 0.000860 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3020 2930. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2860 1373. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.01013 SCF Done: E(RAPF) = -1753.54757598 A.U. after 11 cycles NFock= 11 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 0.000358863 -0.000580837 -0.000910432 2 9 0.000431044 0.000442985 0.000390404 3 9 -0.000126077 -0.000125959 0.000494315 4 8 0.000292430 -0.000823589 0.000621218 5 1 -0.000263383 0.000066881 0.000076546 6 7 0.000084868 0.000515363 0.000756973 7 7 0.000575349 -0.000670473 -0.000271466 8 7 -0.000493832 -0.000119543 0.001342774 9 7 0.000098115 0.000003986 0.000253964 10 7 0.000040175 -0.000572650 0.000020875 11 6 -0.000339410 0.000461380 -0.001081832 12 6 0.000123335 -0.000297359 -0.000330233 13 6 0.000241378 0.000050110 -0.000491478 14 6 0.000439162 0.001256243 -0.001025641 15 6 -0.000131539 -0.000860071 0.000263049 16 6 -0.000126333 0.000159473 0.000286899 17 6 -0.000418585 -0.000588484 -0.000135769 18 6 0.000087346 0.000763420 0.000045806 19 6 -0.000041695 -0.001192878 -0.000093376 20 6 -0.000039133 0.000781138 -0.000332551 21 6 -0.000390794 0.000031841 0.000598770 22 6 -0.000307033 0.000541208 0.000141731 23 6 -0.000258783 0.000234275 0.000356464 24 6 0.000228533 -0.000041529 -0.000618027 25 6 0.000089184 -0.000288108 -0.000036241 26 6 -0.000104020 0.000199414 0.000210149 27 6 0.000131318 -0.000119111 -0.000532551 28 6 -0.000065802 -0.000386929 0.000436911 29 6 0.000072042 -0.000207166 -0.000227086 30 6 -0.000116739 0.000356552 0.000311214 31 6 -0.000023988 0.001130743 -0.000246542 32 1 0.000052489 0.000039459 -0.000094728 33 1 -0.000040782 -0.000080106 0.000064271 34 1 0.000054885 -0.000073909 -0.000313501 35 1 0.000057460 0.000043345 0.000015096 36 1 0.000022559 0.000128565 -0.000062054 37 1 -0.000040956 0.000058067 0.000050708 38 1 0.000025671 -0.000105281 -0.000042640 39 1 -0.000008621 -0.000025066 0.000063323 40 1 -0.000019813 0.000082680 0.000057121 41 1 0.000030983 -0.000045314 -0.000036498 42 1 -0.000066389 -0.000013884 0.000004152 43 1 -0.000113483 -0.000128880 0.000019912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342774 RMS 0.000402871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001186959 RMS 0.000279202 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= -2.06D-04 DEPred=-2.32D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 4.2426D-01 2.7561D-01 Trust test= 8.89D-01 RLast= 9.19D-02 DXMaxT set to 2.76D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00810 0.01123 0.01131 0.01173 Eigenvalues --- 0.01399 0.01439 0.01544 0.01566 0.01688 Eigenvalues --- 0.01702 0.01785 0.01818 0.01913 0.02022 Eigenvalues --- 0.02042 0.02067 0.02067 0.02105 0.02129 Eigenvalues --- 0.02137 0.02158 0.02171 0.02172 0.02201 Eigenvalues --- 0.02203 0.02205 0.02206 0.02250 0.02281 Eigenvalues --- 0.02309 0.02361 0.02444 0.02491 0.02511 Eigenvalues --- 0.02597 0.03463 0.04504 0.05482 0.06709 Eigenvalues --- 0.07283 0.08171 0.09421 0.11803 0.12840 Eigenvalues --- 0.15973 0.15990 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16066 Eigenvalues --- 0.16178 0.17034 0.19239 0.22000 0.22042 Eigenvalues --- 0.22925 0.23029 0.23475 0.23585 0.23740 Eigenvalues --- 0.23831 0.23950 0.24596 0.24944 0.24972 Eigenvalues --- 0.24983 0.24996 0.24999 0.24999 0.25649 Eigenvalues --- 0.26839 0.27470 0.27986 0.28663 0.34327 Eigenvalues --- 0.34370 0.34466 0.34948 0.34975 0.35294 Eigenvalues --- 0.35342 0.35369 0.35376 0.35444 0.35519 Eigenvalues --- 0.35533 0.35777 0.35794 0.35880 0.36751 Eigenvalues --- 0.39713 0.40979 0.41581 0.42350 0.42498 Eigenvalues --- 0.43546 0.44049 0.44458 0.45352 0.45610 Eigenvalues --- 0.46153 0.46595 0.46643 0.46688 0.48147 Eigenvalues --- 0.48507 0.49258 0.51469 0.51801 0.52198 Eigenvalues --- 0.53385 0.53817 0.54197 0.55636 0.56975 Eigenvalues --- 0.59300 0.62934 1.26270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.10502625D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.83903 0.16097 Iteration 1 RMS(Cart)= 0.01198983 RMS(Int)= 0.00014757 Iteration 2 RMS(Cart)= 0.00015808 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34687 0.00031 -0.00048 0.00200 0.00151 3.34838 R2 3.17875 0.00039 -0.00053 0.00181 0.00128 3.18003 R3 2.55074 -0.00072 0.00027 -0.00135 -0.00109 2.54966 R4 2.59765 0.00014 -0.00009 0.00114 0.00105 2.59870 R5 1.82688 0.00024 -0.00033 0.00123 0.00090 1.82778 R6 2.65744 0.00069 -0.00023 0.00150 0.00127 2.65871 R7 2.56878 -0.00005 0.00009 -0.00036 -0.00026 2.56852 R8 2.49721 0.00002 0.00011 -0.00019 -0.00008 2.49714 R9 2.55495 0.00052 -0.00012 0.00099 0.00088 2.55583 R10 2.49641 -0.00005 0.00000 -0.00003 -0.00003 2.49638 R11 2.54445 0.00013 -0.00017 0.00055 0.00038 2.54483 R12 2.72623 -0.00034 0.00019 -0.00107 -0.00087 2.72535 R13 2.53828 -0.00031 -0.00007 -0.00001 -0.00008 2.53820 R14 2.52778 -0.00048 0.00008 -0.00112 -0.00105 2.52673 R15 2.19751 -0.00019 0.00007 -0.00029 -0.00022 2.19729 R16 2.04421 0.00011 -0.00007 0.00042 0.00034 2.04455 R17 2.04116 0.00010 -0.00008 0.00042 0.00034 2.04150 R18 2.93045 0.00002 0.00017 -0.00035 -0.00017 2.93028 R19 2.05552 -0.00003 -0.00021 0.00060 0.00039 2.05591 R20 2.06455 0.00003 -0.00019 0.00054 0.00035 2.06490 R21 2.95947 -0.00060 0.00134 -0.00511 -0.00376 2.95571 R22 2.79304 0.00001 -0.00045 0.00161 0.00116 2.79421 R23 2.64317 0.00003 -0.00013 0.00042 0.00029 2.64346 R24 2.63776 0.00001 0.00072 -0.00160 -0.00088 2.63688 R25 2.62126 0.00009 -0.00012 0.00047 0.00035 2.62161 R26 2.04714 0.00008 -0.00004 0.00031 0.00027 2.04741 R27 2.63782 0.00023 0.00015 -0.00028 -0.00013 2.63769 R28 2.62009 -0.00063 0.00016 -0.00083 -0.00068 2.61942 R29 2.06038 -0.00003 -0.00001 0.00003 0.00002 2.06040 R30 2.59038 -0.00058 0.00004 -0.00062 -0.00058 2.58980 R31 2.61123 -0.00076 -0.00016 -0.00089 -0.00106 2.61018 R32 2.05076 0.00012 -0.00011 0.00028 0.00016 2.05093 R33 2.65845 -0.00010 0.00013 -0.00009 0.00004 2.65849 R34 2.04424 -0.00001 -0.00004 0.00009 0.00005 2.04429 R35 2.77993 -0.00003 0.00005 -0.00021 -0.00016 2.77977 R36 2.64910 -0.00011 0.00010 -0.00043 -0.00034 2.64876 R37 2.64974 0.00023 0.00010 0.00010 0.00020 2.64994 R38 2.62009 -0.00023 -0.00004 -0.00022 -0.00026 2.61983 R39 2.04907 0.00011 -0.00013 0.00055 0.00042 2.04949 R40 2.64838 0.00017 0.00010 -0.00002 0.00008 2.64846 R41 2.04889 0.00007 -0.00009 0.00035 0.00026 2.04915 R42 2.65032 -0.00004 0.00008 -0.00026 -0.00018 2.65014 R43 2.70233 -0.00002 -0.00012 0.00032 0.00020 2.70252 R44 2.61801 -0.00022 -0.00009 -0.00008 -0.00017 2.61784 R45 2.04916 0.00009 -0.00007 0.00036 0.00029 2.04945 R46 2.04866 0.00000 -0.00007 0.00020 0.00013 2.04879 A1 1.55557 -0.00056 -0.00014 -0.00090 -0.00104 1.55453 A2 1.90989 -0.00022 0.00080 -0.00305 -0.00224 1.90764 A3 1.78572 0.00070 -0.00036 0.00293 0.00257 1.78829 A4 1.78368 0.00071 -0.00040 0.00326 0.00287 1.78655 A5 1.91696 -0.00049 0.00030 -0.00203 -0.00172 1.91523 A6 2.11362 0.00021 0.00009 0.00034 0.00043 2.11405 A7 2.25214 0.00028 -0.00038 0.00168 0.00130 2.25344 A8 1.95841 -0.00038 -0.00041 -0.00014 -0.00055 1.95785 A9 2.01267 -0.00079 0.00041 -0.00363 -0.00322 2.00946 A10 2.15036 0.00038 -0.00018 0.00170 0.00151 2.15187 A11 2.12015 0.00040 -0.00024 0.00192 0.00167 2.12182 A12 1.92573 -0.00012 0.00004 -0.00052 -0.00049 1.92524 A13 2.21600 0.00008 0.00011 -0.00002 0.00010 2.21610 A14 2.14145 0.00004 -0.00015 0.00054 0.00039 2.14184 A15 1.95800 0.00002 -0.00021 0.00053 0.00032 1.95832 A16 1.87755 0.00008 0.00050 -0.00018 0.00031 1.87786 A17 1.90741 -0.00003 -0.00060 0.00087 0.00027 1.90768 A18 1.92182 0.00000 0.00065 -0.00149 -0.00083 1.92098 A19 1.88626 -0.00014 -0.00008 -0.00101 -0.00109 1.88516 A20 1.91266 0.00007 -0.00028 0.00136 0.00107 1.91373 A21 1.83651 -0.00025 -0.00074 0.00160 0.00086 1.83737 A22 1.95533 0.00040 0.00009 0.00089 0.00097 1.95630 A23 1.96165 -0.00031 -0.00128 -0.00103 -0.00231 1.95935 A24 1.93068 0.00026 0.00092 -0.00036 0.00056 1.93124 A25 1.92935 0.00037 0.00023 0.00062 0.00085 1.93020 A26 1.85206 -0.00044 0.00079 -0.00168 -0.00088 1.85118 A27 2.08908 0.00100 -0.00124 0.00452 0.00328 2.09235 A28 2.13346 -0.00101 0.00165 -0.00529 -0.00364 2.12982 A29 2.05947 0.00001 -0.00037 0.00065 0.00029 2.05975 A30 2.07359 -0.00019 0.00022 -0.00101 -0.00079 2.07279 A31 2.13597 0.00029 -0.00027 0.00144 0.00116 2.13713 A32 2.07253 -0.00011 0.00010 -0.00071 -0.00061 2.07192 A33 2.06344 0.00008 -0.00020 0.00061 0.00040 2.06384 A34 2.09017 -0.00015 0.00024 -0.00117 -0.00093 2.08924 A35 2.12841 0.00008 -0.00002 0.00067 0.00065 2.12905 A36 2.07989 -0.00026 0.00024 -0.00085 -0.00061 2.07928 A37 2.06048 0.00019 -0.00015 0.00077 0.00061 2.06109 A38 2.14165 0.00007 -0.00007 0.00009 0.00002 2.14167 A39 2.06927 0.00046 -0.00044 0.00103 0.00059 2.06986 A40 2.04674 -0.00029 0.00083 -0.00270 -0.00187 2.04487 A41 2.08380 0.00040 -0.00127 0.00327 0.00200 2.08580 A42 2.15196 -0.00010 0.00039 -0.00038 0.00001 2.15197 A43 2.23308 -0.00118 -0.00094 -0.00175 -0.00270 2.23039 A44 2.04028 0.00051 0.00068 0.00018 0.00086 2.04113 A45 2.00982 0.00067 0.00027 0.00157 0.00184 2.01166 A46 1.96604 0.00056 0.00045 0.00030 0.00075 1.96679 A47 2.19239 -0.00094 -0.00063 -0.00086 -0.00149 2.19090 A48 2.12339 0.00038 0.00014 0.00068 0.00082 2.12421 A49 1.95028 0.00008 0.00018 -0.00012 0.00007 1.95034 A50 2.09798 0.00004 -0.00034 0.00113 0.00080 2.09878 A51 2.23488 -0.00013 0.00016 -0.00103 -0.00086 2.23402 A52 1.99441 0.00030 -0.00008 0.00087 0.00079 1.99520 A53 2.10131 -0.00021 0.00015 -0.00080 -0.00065 2.10066 A54 2.18742 -0.00009 -0.00008 -0.00006 -0.00014 2.18728 A55 2.12163 0.00004 -0.00029 0.00086 0.00057 2.12220 A56 2.08046 -0.00000 0.00011 -0.00035 -0.00024 2.08021 A57 2.08110 -0.00003 0.00017 -0.00050 -0.00033 2.08077 A58 2.10463 -0.00002 -0.00011 0.00019 0.00007 2.10470 A59 2.10953 -0.00002 0.00017 -0.00048 -0.00032 2.10921 A60 2.06901 0.00004 -0.00005 0.00030 0.00024 2.06925 A61 2.08888 0.00011 -0.00015 0.00069 0.00054 2.08942 A62 2.09880 -0.00003 -0.00015 0.00031 0.00017 2.09896 A63 2.09551 -0.00008 0.00029 -0.00100 -0.00071 2.09480 A64 2.09789 -0.00011 0.00032 -0.00112 -0.00079 2.09710 A65 2.09207 0.00027 -0.00008 0.00097 0.00089 2.09297 A66 2.09322 -0.00017 -0.00024 0.00014 -0.00010 2.09312 A67 2.08792 0.00003 -0.00024 0.00072 0.00047 2.08840 A68 2.09505 -0.00006 0.00031 -0.00105 -0.00073 2.09432 A69 2.10021 0.00003 -0.00007 0.00033 0.00026 2.10047 A70 2.10594 0.00002 0.00001 0.00003 0.00004 2.10598 A71 2.08038 -0.00007 0.00025 -0.00093 -0.00068 2.07970 A72 2.09687 0.00006 -0.00026 0.00090 0.00064 2.09751 A73 3.15552 -0.00119 -0.00324 -0.03996 -0.04321 3.11231 A74 3.14203 -0.00004 -0.00020 -0.00121 -0.00141 3.14063 D1 -0.00956 0.00011 0.00213 -0.00103 0.00110 -0.00846 D2 3.07633 0.00011 0.00123 0.00152 0.00276 3.07908 D3 0.00414 -0.00011 -0.00229 0.00146 -0.00083 0.00331 D4 3.13669 -0.00004 -0.00045 -0.00041 -0.00085 3.13584 D5 -2.89901 -0.00014 -0.00276 0.00573 0.00297 -2.89603 D6 -0.80016 0.00025 -0.00206 0.00679 0.00473 -0.79542 D7 1.28344 -0.00025 -0.00187 0.00454 0.00267 1.28611 D8 -0.00073 0.00021 0.00115 0.00289 0.00403 0.00330 D9 3.13711 -0.00005 -0.00016 -0.00113 -0.00128 3.13582 D10 -0.00340 -0.00008 -0.00031 -0.00122 -0.00153 -0.00493 D11 3.14087 -0.00010 0.00002 -0.00259 -0.00257 3.13831 D12 -0.00627 0.00017 0.00117 0.00226 0.00344 -0.00283 D13 -3.11756 0.00013 0.00059 0.00240 0.00300 -3.11455 D14 0.00436 -0.00024 -0.00146 -0.00324 -0.00469 -0.00033 D15 -3.13355 0.00001 -0.00018 0.00070 0.00052 -3.13303 D16 0.00639 -0.00006 -0.00056 -0.00067 -0.00123 0.00516 D17 -3.13775 -0.00005 -0.00087 0.00062 -0.00025 -3.13799 D18 3.11458 -0.00002 0.00009 -0.00087 -0.00078 3.11380 D19 -0.02956 -0.00001 -0.00022 0.00043 0.00021 -0.02935 D20 1.78124 0.00011 0.00150 -0.00169 -0.00019 1.78105 D21 -0.33488 0.00004 0.00048 -0.00005 0.00044 -0.33445 D22 -2.41022 -0.00007 0.00087 -0.00205 -0.00118 -2.41140 D23 -1.32365 0.00008 0.00079 -0.00145 -0.00066 -1.32431 D24 2.84341 0.00001 -0.00023 0.00020 -0.00003 2.84338 D25 0.76807 -0.00010 0.00015 -0.00180 -0.00165 0.76642 D26 0.01248 -0.00008 -0.00134 0.00027 -0.00107 0.01141 D27 -3.07590 -0.00004 -0.00045 -0.00211 -0.00257 -3.07847 D28 -0.00945 0.00000 -0.00043 0.00087 0.00044 -0.00901 D29 -3.14136 0.00002 0.00037 0.00002 0.00038 -3.14098 D30 1.14417 0.00015 -0.00174 -0.00524 -0.00697 1.13720 D31 -0.97087 -0.00033 -0.00189 -0.00708 -0.00897 -0.97985 D32 -3.01710 -0.00017 -0.00359 -0.00517 -0.00875 -3.02585 D33 -3.04853 0.00026 -0.00080 -0.00613 -0.00693 -3.05546 D34 1.11961 -0.00021 -0.00095 -0.00797 -0.00893 1.11068 D35 -0.92661 -0.00005 -0.00265 -0.00606 -0.00871 -0.93532 D36 -0.95983 0.00026 -0.00081 -0.00597 -0.00678 -0.96661 D37 -3.07488 -0.00021 -0.00096 -0.00781 -0.00877 -3.08366 D38 1.16208 -0.00005 -0.00266 -0.00590 -0.00856 1.15352 D39 -0.02894 -0.00039 -0.00293 0.00143 -0.00150 -0.03044 D40 -3.11727 -0.00046 -0.00387 0.00402 0.00016 -3.11712 D41 2.01416 -0.00028 -0.00320 0.00375 0.00055 2.01472 D42 -1.07417 -0.00035 -0.00414 0.00635 0.00221 -1.07196 D43 -2.17580 0.00004 -0.00193 0.00328 0.00136 -2.17444 D44 1.01905 -0.00003 -0.00287 0.00588 0.00301 1.02207 D45 0.11778 -0.00022 -0.00207 -0.00162 -0.00369 0.11408 D46 -3.02178 -0.00018 -0.00265 0.00098 -0.00167 -3.02345 D47 -1.92845 0.00005 -0.00050 -0.00338 -0.00387 -1.93232 D48 1.21517 0.00008 -0.00108 -0.00077 -0.00185 1.21332 D49 2.26064 -0.00020 -0.00221 -0.00228 -0.00448 2.25616 D50 -0.87892 -0.00017 -0.00279 0.00033 -0.00246 -0.88138 D51 -3.11159 0.00002 -0.00071 0.00193 0.00122 -3.11037 D52 -0.02100 -0.00014 0.00065 -0.00478 -0.00413 -0.02513 D53 -0.02101 0.00006 0.00024 -0.00074 -0.00050 -0.02151 D54 3.06958 -0.00010 0.00161 -0.00746 -0.00585 3.06373 D55 0.05590 -0.00028 0.00172 -0.00780 -0.00608 0.04982 D56 -3.12551 0.00003 0.00039 -0.00225 -0.00186 -3.12737 D57 -3.03330 -0.00038 0.00082 -0.00536 -0.00454 -3.03784 D58 0.06848 -0.00008 -0.00051 0.00018 -0.00033 0.06815 D59 3.13991 -0.00008 -0.00044 -0.00059 -0.00103 3.13888 D60 -0.05364 0.00001 -0.00002 0.00166 0.00165 -0.05199 D61 0.04744 0.00005 -0.00174 0.00581 0.00407 0.05150 D62 3.13707 0.00015 -0.00132 0.00807 0.00674 -3.13937 D63 -3.11049 0.00003 0.00048 0.00027 0.00076 -3.10974 D64 0.08153 0.00005 0.00013 0.00018 0.00032 0.08185 D65 0.08384 -0.00007 0.00007 -0.00207 -0.00200 0.08184 D66 -3.00733 -0.00006 -0.00028 -0.00216 -0.00244 -3.00977 D67 -0.03686 0.00006 -0.00032 0.00147 0.00115 -0.03571 D68 3.05185 0.00004 0.00005 0.00158 0.00162 3.05347 D69 3.06194 0.00032 -0.00075 0.00498 0.00423 3.06617 D70 -0.03903 0.00002 0.00055 -0.00055 0.00000 -0.03903 D71 0.08076 -0.00011 -0.00006 -0.00343 -0.00349 0.07727 D72 -3.12125 -0.00011 -0.00102 -0.00068 -0.00171 -3.12295 D73 -3.06284 -0.00014 0.00052 -0.00600 -0.00548 -3.06832 D74 0.01834 -0.00014 -0.00045 -0.00325 -0.00370 0.01464 D75 0.00202 0.00009 0.00209 -0.00168 0.00042 0.00243 D76 3.13338 0.00006 0.00126 -0.00078 0.00048 3.13385 D77 -3.12965 0.00001 0.00007 0.00036 0.00043 -3.12922 D78 0.00171 -0.00001 -0.00077 0.00126 0.00049 0.00220 D79 -3.05715 -0.00004 -0.00037 -0.00171 -0.00208 -3.05923 D80 0.08358 -0.00003 -0.00030 -0.00161 -0.00191 0.08168 D81 0.09526 -0.00002 0.00052 -0.00266 -0.00215 0.09311 D82 -3.04719 -0.00001 0.00059 -0.00257 -0.00198 -3.04917 D83 -3.13943 0.00000 -0.00005 0.00027 0.00022 -3.13922 D84 0.00877 0.00001 -0.00012 0.00048 0.00036 0.00913 D85 0.00302 -0.00000 -0.00012 0.00017 0.00005 0.00307 D86 -3.13196 -0.00000 -0.00019 0.00039 0.00019 -3.13177 D87 3.13965 -0.00000 0.00006 -0.00030 -0.00024 3.13941 D88 -0.00027 -0.00001 0.00006 -0.00052 -0.00046 -0.00073 D89 -0.00278 0.00000 0.00013 -0.00020 -0.00007 -0.00285 D90 3.14049 -0.00000 0.00013 -0.00042 -0.00029 3.14019 D91 -0.00110 0.00000 0.00001 -0.00001 0.00000 -0.00110 D92 -3.14059 0.00000 -0.00001 0.00011 0.00010 -3.14050 D93 3.13403 -0.00000 0.00008 -0.00023 -0.00014 3.13389 D94 -0.00546 0.00000 0.00006 -0.00011 -0.00005 -0.00551 D95 -0.00109 0.00000 0.00009 -0.00012 -0.00003 -0.00112 D96 3.14139 0.00000 0.00005 -0.00007 -0.00002 3.14137 D97 3.13840 0.00000 0.00011 -0.00023 -0.00012 3.13828 D98 -0.00230 -0.00000 0.00007 -0.00018 -0.00011 -0.00241 D99 0.00133 -0.00000 -0.00007 0.00008 0.00001 0.00134 D100 -3.14120 -0.00000 -0.00006 0.00015 0.00009 -3.14112 D101 -3.14116 -0.00000 -0.00004 0.00003 -0.00000 -3.14116 D102 -0.00050 0.00000 -0.00003 0.00010 0.00008 -0.00042 D103 0.00063 -0.00000 -0.00004 0.00008 0.00005 0.00067 D104 3.14053 0.00001 -0.00003 0.00030 0.00027 3.14080 D105 -3.14003 -0.00000 -0.00005 0.00001 -0.00004 -3.14006 D106 -0.00012 0.00000 -0.00004 0.00023 0.00019 0.00006 Item Value Threshold Converged? Maximum Force 0.001187 0.000002 NO RMS Force 0.000279 0.000001 NO Maximum Displacement 0.094659 0.000006 NO RMS Displacement 0.012004 0.000004 NO Predicted change in Energy=-5.542297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183913 5.353269 7.722272 2 9 0 -0.358368 7.446888 1.442796 3 9 0 2.959689 10.153317 4.801933 4 8 0 2.698421 5.927097 5.032013 5 1 0 1.751152 5.737410 4.984985 6 7 0 5.198159 6.065970 1.654638 7 7 0 4.920037 8.133191 2.530428 8 7 0 4.745721 7.186655 3.480641 9 7 0 1.867745 7.726462 8.745819 10 7 0 -0.082915 9.116892 15.968285 11 6 0 5.188196 7.410753 1.457447 12 6 0 4.911227 5.964204 2.940516 13 6 0 4.395483 7.543833 4.833298 14 6 0 2.890008 7.317612 5.128001 15 6 0 2.003781 8.105223 4.107875 16 6 0 1.179013 7.408847 3.218142 17 6 0 0.431151 8.129154 2.298113 18 6 0 0.431569 9.524779 2.275544 19 6 0 1.275348 10.213323 3.133048 20 6 0 2.051394 9.496033 4.005643 21 6 0 2.537549 7.840642 6.465371 22 6 0 2.187188 7.120252 7.590595 23 6 0 1.762691 5.502405 9.344659 24 6 0 1.635774 6.849886 9.728475 25 6 0 1.269808 7.320283 11.073321 26 6 0 1.116259 6.430962 12.145793 27 6 0 0.768063 6.896766 13.404273 28 6 0 0.569047 8.269247 13.606506 29 6 0 0.722718 9.167921 12.540918 30 6 0 1.070612 8.691742 11.287407 31 6 0 0.209498 8.754466 14.902853 32 1 0 5.391497 7.872154 0.500186 33 1 0 4.815270 5.054220 3.514797 34 1 0 1.140987 6.326535 3.186539 35 1 0 -0.272082 10.027739 1.611690 36 1 0 2.548247 8.918669 6.590382 37 1 0 1.615531 4.619963 9.952863 38 1 0 1.272781 5.366139 12.012056 39 1 0 0.651683 6.204122 14.230435 40 1 0 0.568515 10.229509 12.700423 41 1 0 1.190924 9.378871 10.457463 42 1 0 4.649675 8.592419 4.972840 43 1 0 4.972038 6.930175 5.529717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090716 0.000000 3 F 5.671919 5.442248 0.000000 4 O 2.798481 4.953403 4.240534 0.000000 5 H 2.797783 4.463126 4.581954 0.967218 0.000000 6 N 6.812475 5.729468 5.623399 4.204121 4.804271 7 N 6.493811 5.432818 3.617126 4.007537 4.669737 8 N 5.283521 5.502023 3.706320 2.860887 3.651137 9 N 2.603777 7.639889 4.757752 4.209525 4.256031 10 N 9.343451 14.623769 11.619769 11.726580 11.636906 11 C 7.246171 5.546701 4.865540 4.601927 5.201622 12 C 5.538653 5.675398 4.982172 3.045036 3.770591 13 C 4.246856 5.839863 2.978572 2.352305 3.206035 14 C 3.329783 4.914204 2.855241 1.406929 1.953070 15 C 4.546379 3.621575 2.364353 2.465925 2.537653 16 C 5.051971 2.348796 3.634737 2.791829 2.498555 17 C 6.340285 1.349220 4.093881 4.178968 3.831726 18 C 7.080893 2.373837 3.628925 5.067549 4.840097 19 C 6.745857 3.630309 2.371873 4.899279 4.867223 20 C 5.567171 4.071134 1.375173 3.769533 3.895704 21 C 2.809249 5.810993 2.879878 2.396257 2.689526 22 C 1.771886 6.661980 4.192001 2.869028 2.981876 23 C 1.682798 8.409480 6.610609 4.433382 4.366019 24 C 2.562258 8.543155 6.077519 4.902807 4.873563 25 C 3.991774 9.768010 7.086049 6.362335 6.309122 26 C 4.676414 10.851764 8.437206 7.304998 7.222277 27 C 6.055753 12.026988 9.455613 8.646461 8.555407 28 C 6.762760 12.226701 9.315868 9.140122 9.063013 29 C 6.317120 11.282687 8.115845 8.413679 8.361711 30 C 5.009493 10.025368 6.911309 7.030148 6.993693 31 C 8.187013 13.535337 10.561672 10.565142 10.480622 32 H 8.294089 5.842115 5.442648 5.619017 6.158138 33 H 4.971551 6.065029 5.576799 2.746800 3.466557 34 H 4.754767 2.558105 4.534472 2.447636 1.988410 35 H 8.076001 2.587810 4.542880 6.110463 5.820611 36 H 3.758456 6.091978 2.211829 3.376473 3.651448 37 H 2.415850 9.181995 7.678337 5.205384 5.093810 38 H 4.385496 10.894927 8.817517 7.146197 7.053114 39 H 6.740019 12.887528 10.479489 9.427452 9.322286 40 H 7.153265 11.633411 8.252858 9.047196 9.005863 41 H 4.967169 9.348641 5.976063 6.604756 6.597130 42 H 4.912377 6.233293 2.306873 3.303760 4.068495 43 H 3.881697 6.736701 3.868831 2.534404 3.477574 6 7 8 9 10 6 N 0.000000 7 N 2.262248 0.000000 8 N 2.189731 1.352487 0.000000 9 N 8.008355 6.936353 6.024636 0.000000 10 N 15.558868 14.372654 13.527113 7.609361 0.000000 11 C 1.359200 1.321028 2.083103 8.015325 15.532544 12 C 1.321427 2.207431 1.346667 6.787480 14.303973 13 C 3.596143 2.434277 1.442194 4.661613 12.104483 14 C 4.354127 3.396111 2.484877 3.781639 11.383648 15 C 4.514530 3.315670 2.958956 4.655372 12.084994 16 C 4.516791 3.872064 3.583249 5.579466 12.925788 17 C 5.234038 4.494896 4.571891 6.618072 13.715447 18 C 5.921931 4.706148 5.052820 6.867388 13.708473 19 C 5.897006 4.239558 4.617903 6.167545 12.953391 20 C 5.214853 3.501815 3.587235 5.063041 12.157460 21 C 5.776804 4.609296 3.769925 2.379521 9.939870 22 C 6.738920 5.839503 4.841717 1.343160 8.906493 23 C 8.441355 7.957613 6.791309 2.305662 7.768088 24 C 8.859569 8.015306 6.987175 1.337090 6.857728 25 C 10.281870 9.325557 8.351564 2.437166 5.386866 26 C 11.263191 10.479578 9.424910 3.715222 4.823243 27 C 12.584511 11.705048 10.695059 4.857869 3.496752 28 C 13.005009 11.900803 11.006805 5.060386 2.592596 29 C 12.172213 10.904039 10.109332 4.218017 3.521149 30 C 10.803775 9.582000 8.758842 2.833170 4.839628 31 C 14.409370 13.253378 12.389603 6.458764 1.162757 32 H 2.152310 2.100547 3.125708 8.968195 16.455414 33 H 2.151844 3.234195 2.133841 6.572091 13.985238 34 H 4.344567 4.239777 3.717580 5.778717 13.139903 35 H 6.754331 5.602810 6.061607 7.795546 14.386704 36 H 6.286612 4.767136 4.183211 2.555456 9.742042 37 H 9.153508 8.851840 7.633849 3.342291 7.700155 38 H 11.098400 10.529023 9.389389 4.073501 5.617633 39 H 13.373115 12.602790 11.544895 5.820424 3.470444 40 H 12.679827 11.258733 10.569408 4.857173 3.513005 41 H 10.223648 8.848496 8.131325 2.473513 5.662195 42 H 4.206453 2.499872 2.052329 4.767010 11.982166 43 H 3.976710 3.231978 2.077430 4.540267 11.802456 11 12 13 14 15 11 C 0.000000 12 C 2.090146 0.000000 13 C 3.470226 2.518698 0.000000 14 C 4.331663 3.271411 1.550639 0.000000 15 C 4.200900 3.794724 2.561569 1.564093 0.000000 16 C 4.378767 4.011669 3.601753 2.565811 1.398859 17 C 4.883882 5.017048 4.741908 3.835733 2.397703 18 C 5.269145 5.760835 5.116529 4.364862 2.800791 19 C 5.096314 5.595685 4.444352 3.869381 2.434130 20 C 4.547661 4.667650 3.160831 2.590074 1.395375 21 C 5.682432 4.645424 2.490718 1.478630 2.431604 22 C 6.834175 5.511812 3.557904 2.568516 3.623967 23 C 8.808177 7.151195 5.608155 4.727158 5.852921 24 C 9.019101 7.588769 5.662183 4.791266 5.770827 25 C 10.383977 9.013401 6.982672 6.162134 7.047857 26 C 11.479608 9.967787 8.091007 7.292581 8.258267 27 C 12.748663 11.292728 9.329442 8.554323 9.455706 28 C 13.025866 11.744407 9.598803 8.841805 9.607775 29 C 12.077726 10.953316 8.691046 7.941797 8.595735 30 C 10.734223 9.584382 7.350373 6.567855 7.263641 31 C 14.400414 13.152540 10.971966 10.237060 10.962322 32 H 1.081929 3.134668 4.458217 5.289767 4.954429 33 H 3.150398 1.080313 2.848304 3.381124 4.191042 34 H 4.532680 3.795592 3.845175 2.794742 2.181056 35 H 6.056982 6.718986 6.191502 5.450509 3.886716 36 H 5.965749 5.256810 2.896515 2.195164 2.668515 37 H 9.629358 7.863944 6.518213 5.672821 6.816279 38 H 11.441621 9.792283 8.125773 7.335795 8.397203 39 H 13.608274 12.069115 10.203777 9.439506 10.387905 40 H 12.477633 11.502510 9.151513 8.438604 8.966853 41 H 10.042508 9.055667 6.728135 5.961447 6.526881 42 H 3.747576 3.332606 1.087942 2.178448 2.826000 43 H 4.106222 2.764192 1.092699 2.155534 3.494698 16 17 18 19 20 16 C 0.000000 17 C 1.387297 0.000000 18 C 2.433995 1.395808 0.000000 19 C 2.807419 2.398655 1.386135 0.000000 20 C 2.395318 2.721986 2.370212 1.370464 0.000000 21 C 3.546345 4.678268 4.982582 4.281021 3.004485 22 C 4.496448 5.666737 6.092102 5.501660 4.302866 23 C 6.442780 7.637187 8.241588 7.811169 6.673643 24 C 6.550229 7.635308 8.009454 7.412306 6.318675 25 C 7.856203 8.852226 9.108421 8.450896 7.436185 26 C 8.981266 10.016488 10.366404 9.775537 8.748211 27 C 10.207271 11.179405 11.439769 10.805321 9.835517 28 C 10.441764 11.310101 11.401139 10.675749 9.791779 29 C 9.498247 10.299471 10.275701 9.481892 8.644302 30 C 8.171328 9.029552 9.072816 8.297631 7.391407 31 C 11.801826 12.622187 12.652732 11.907670 11.076628 32 H 5.034576 5.282388 5.521227 5.418092 5.107005 33 H 4.342193 5.491451 6.382670 6.268422 5.254488 34 H 1.083442 2.131339 3.400287 3.889478 3.397866 35 H 3.397787 2.137835 1.090319 2.177960 3.378204 36 H 3.940350 4.850670 4.844122 3.905068 2.694640 37 H 7.302389 8.503668 9.186959 8.826736 7.702952 38 H 9.028531 10.134263 10.620810 10.115927 9.042396 39 H 11.090538 12.088618 12.409457 11.815864 10.832463 40 H 9.911734 10.613124 10.449569 9.593463 8.850769 41 H 7.502593 8.289394 8.218377 7.372279 6.510002 42 H 4.065132 5.016445 5.092850 4.171120 2.915999 43 H 4.467610 5.700918 6.159340 5.494414 4.175714 21 22 23 24 25 21 C 0.000000 22 C 1.381247 0.000000 23 C 3.789202 2.423710 0.000000 24 C 3.527413 2.224340 1.406814 0.000000 25 C 4.807405 3.607074 2.556538 1.470992 0.000000 26 C 6.022828 4.729888 3.021001 2.507752 1.401665 27 C 7.222904 5.988549 4.406131 3.777117 2.421663 28 C 7.419873 6.334805 5.219534 4.265163 2.794391 29 C 6.478237 5.553676 4.973290 3.757232 2.422171 30 C 5.111585 4.169261 3.798041 2.478329 1.402288 31 C 8.800340 7.749259 6.624335 5.695250 4.224505 32 H 6.612824 7.817087 9.849297 10.015578 11.361517 33 H 4.653821 5.271379 6.595938 7.207178 8.650817 34 H 3.872163 4.595675 6.244049 6.581461 7.950186 35 H 6.019604 7.088638 9.187914 8.923052 9.961436 36 H 1.085304 2.089281 4.458027 3.867830 4.928082 37 H 4.835855 3.486911 1.081792 2.241275 2.943923 38 H 6.203912 4.843797 2.715435 2.747364 2.167928 39 H 8.156648 6.876376 5.059402 4.653288 3.405181 40 H 6.961296 6.196605 5.918844 4.625296 3.406298 41 H 4.485125 3.783231 4.073357 2.669285 2.150183 42 H 2.693305 3.883781 6.082406 5.893733 7.089267 43 H 2.762451 3.469688 5.185771 5.363457 6.677592 26 27 28 29 30 26 C 0.000000 27 C 1.386357 0.000000 28 C 2.410895 1.401503 0.000000 29 C 2.793195 2.430141 1.402393 0.000000 30 C 2.418685 2.791881 2.410040 1.385304 0.000000 31 C 3.717830 2.451282 1.430114 2.452157 3.717109 32 H 12.488990 13.742016 13.971018 12.979050 11.649288 33 H 9.490638 10.843275 11.410934 10.730442 9.363092 34 H 8.959897 10.240426 10.614940 9.785337 8.439385 35 H 11.217469 12.245404 12.152177 11.008040 9.859372 36 H 6.253149 7.327092 7.318810 6.229251 4.929193 37 H 2.887548 4.220695 5.268920 5.308396 4.319414 38 H 1.084543 2.129748 3.386082 3.877604 3.409638 39 H 2.147794 1.084363 2.158902 3.412274 3.876232 40 H 3.877704 3.412096 2.159540 1.084523 2.147892 41 H 3.397970 3.875996 3.396243 2.145810 1.084171 42 H 8.283006 9.435636 9.554902 8.545642 7.259016 43 H 7.673898 8.926542 9.295911 8.498304 7.174624 31 32 33 34 35 31 C 0.000000 32 H 15.331940 0.000000 33 H 12.829371 4.166613 0.000000 34 H 12.001438 5.260444 3.902165 0.000000 35 H 13.360694 6.161015 7.364703 4.263312 0.000000 36 H 8.636775 6.802187 5.434389 4.503963 5.828521 37 H 6.601018 10.685868 7.202472 6.994334 10.118413 38 H 4.579086 12.480669 9.211403 8.878597 11.501510 39 H 2.674308 14.620804 11.553469 11.055407 13.217644 40 H 2.674947 13.329068 11.366365 10.299267 11.122379 41 H 4.595059 10.911571 8.946458 7.885784 8.989389 42 H 10.878721 4.590612 3.830425 4.542685 6.130347 43 H 10.670777 5.134146 2.757478 4.531204 7.242004 36 37 38 39 40 36 H 0.000000 37 H 5.536707 0.000000 38 H 6.606197 2.216875 0.000000 39 H 8.326832 4.662208 2.451364 0.000000 40 H 6.555169 6.333430 4.962077 4.307156 0.000000 41 H 4.124128 4.804386 4.304124 4.960355 2.478274 42 H 2.671868 7.055995 8.447654 10.362961 8.891089 43 H 3.309665 6.013937 7.625709 9.741412 9.038564 41 42 43 41 H 0.000000 42 H 6.531658 0.000000 43 H 6.676497 1.782437 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3147171 0.0583533 0.0551646 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5066450717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.001388 0.002666 -0.003557 Rot= 1.000000 -0.000145 -0.000030 0.000014 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3016 2926. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2594 1402. Error on total polarization charges = 0.01014 SCF Done: E(RAPF) = -1753.54757166 A.U. after 11 cycles NFock= 11 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 0.000213662 -0.000250953 -0.000106613 2 9 0.000168883 0.000100498 0.000191585 3 9 -0.000246431 0.000265067 -0.000026389 4 8 -0.000172303 -0.000454711 0.000261173 5 1 0.000160290 0.000000096 -0.000094081 6 7 -0.000163718 -0.000382683 0.000151967 7 7 -0.000171722 0.000373349 0.000019184 8 7 0.000024870 -0.000027755 -0.000076275 9 7 0.000062367 0.000030224 -0.000219209 10 7 -0.000030727 0.001155331 -0.000285171 11 6 0.000091297 -0.000088107 0.000582187 12 6 0.000103033 -0.000060068 -0.000517203 13 6 0.000300384 -0.000029755 -0.000062441 14 6 0.000388608 0.000751532 -0.000480983 15 6 -0.000257792 -0.000823133 -0.000165588 16 6 0.000056273 0.000201849 0.000092741 17 6 -0.000142285 -0.000483833 -0.000126548 18 6 0.000115151 0.000625963 0.000063576 19 6 0.000177067 -0.000525983 0.000077449 20 6 -0.000303226 0.000783652 -0.000038597 21 6 -0.000183838 0.000056901 0.000240108 22 6 -0.000219618 0.000291158 0.000155149 23 6 -0.000176793 0.000169254 0.000092502 24 6 0.000171846 -0.000260969 -0.000132244 25 6 0.000032452 -0.000018647 0.000024549 26 6 -0.000060126 0.000028340 0.000164383 27 6 -0.000004454 -0.000269783 0.000176170 28 6 -0.000029424 0.001467406 -0.000434636 29 6 0.000092826 -0.000163814 -0.000301317 30 6 -0.000056239 0.000320032 0.000087886 31 6 0.000064120 -0.002475872 0.000657483 32 1 -0.000029496 -0.000020397 0.000084877 33 1 0.000022373 0.000025320 -0.000034070 34 1 -0.000020705 -0.000031466 -0.000052600 35 1 0.000016023 -0.000008259 0.000050305 36 1 0.000075396 -0.000037703 0.000010867 37 1 -0.000013557 0.000034619 -0.000015910 38 1 -0.000025992 0.000038431 0.000054312 39 1 0.000008007 -0.000006006 -0.000023481 40 1 0.000014729 0.000005554 -0.000035438 41 1 -0.000001400 -0.000033940 0.000029590 42 1 -0.000024801 -0.000244611 0.000068733 43 1 -0.000025012 -0.000026128 -0.000107982 ------------------------------------------------------------------- Cartesian Forces: Max 0.002475872 RMS 0.000358166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002605758 RMS 0.000233097 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= 4.31D-06 DEPred=-5.54D-05 R=-7.78D-02 Trust test=-7.78D-02 RLast= 5.59D-02 DXMaxT set to 1.38D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00845 0.01090 0.01134 0.01177 Eigenvalues --- 0.01329 0.01421 0.01550 0.01632 0.01689 Eigenvalues --- 0.01708 0.01785 0.01819 0.01937 0.02026 Eigenvalues --- 0.02065 0.02067 0.02073 0.02110 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02193 0.02203 Eigenvalues --- 0.02203 0.02206 0.02247 0.02279 0.02287 Eigenvalues --- 0.02319 0.02443 0.02464 0.02510 0.02546 Eigenvalues --- 0.03319 0.04465 0.05402 0.05763 0.07092 Eigenvalues --- 0.07299 0.08114 0.09378 0.11524 0.12852 Eigenvalues --- 0.15540 0.15988 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16013 0.16021 Eigenvalues --- 0.16178 0.17190 0.19602 0.21453 0.22094 Eigenvalues --- 0.22323 0.22989 0.23483 0.23501 0.23639 Eigenvalues --- 0.23741 0.23923 0.24424 0.24875 0.24975 Eigenvalues --- 0.24984 0.24996 0.24999 0.25370 0.25763 Eigenvalues --- 0.26984 0.27354 0.28124 0.28381 0.32556 Eigenvalues --- 0.34324 0.34378 0.34948 0.35052 0.35146 Eigenvalues --- 0.35303 0.35357 0.35369 0.35438 0.35529 Eigenvalues --- 0.35535 0.35787 0.35794 0.35881 0.36395 Eigenvalues --- 0.39697 0.40973 0.41583 0.42341 0.42733 Eigenvalues --- 0.43536 0.43623 0.44097 0.45366 0.45473 Eigenvalues --- 0.45998 0.46592 0.46642 0.46668 0.48060 Eigenvalues --- 0.48458 0.49519 0.51391 0.51759 0.52616 Eigenvalues --- 0.53271 0.53834 0.54208 0.55751 0.56870 Eigenvalues --- 0.59284 0.63140 1.26223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.06762871D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.60898 0.41799 -0.02697 Iteration 1 RMS(Cart)= 0.00692974 RMS(Int)= 0.00008046 Iteration 2 RMS(Cart)= 0.00008318 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34838 0.00018 -0.00051 0.00117 0.00066 3.34904 R2 3.18003 0.00007 -0.00041 0.00070 0.00029 3.18032 R3 2.54966 -0.00027 0.00038 -0.00079 -0.00041 2.54925 R4 2.59870 -0.00005 -0.00039 0.00101 0.00062 2.59932 R5 1.82778 -0.00015 -0.00029 0.00051 0.00021 1.82799 R6 2.65871 0.00044 -0.00046 0.00112 0.00066 2.65937 R7 2.56852 0.00014 0.00009 -0.00010 -0.00002 2.56850 R8 2.49714 -0.00052 0.00001 -0.00026 -0.00025 2.49689 R9 2.55583 -0.00021 -0.00032 0.00049 0.00017 2.55600 R10 2.49638 -0.00010 0.00001 -0.00006 -0.00005 2.49633 R11 2.54483 0.00023 -0.00012 0.00036 0.00024 2.54507 R12 2.72535 -0.00019 0.00031 -0.00073 -0.00042 2.72493 R13 2.53820 -0.00022 0.00004 -0.00010 -0.00006 2.53815 R14 2.52673 0.00005 0.00040 -0.00085 -0.00045 2.52628 R15 2.19729 0.00011 0.00008 -0.00012 -0.00005 2.19725 R16 2.04455 -0.00009 -0.00012 0.00016 0.00004 2.04459 R17 2.04150 -0.00004 -0.00012 0.00019 0.00007 2.04157 R18 2.93028 0.00005 0.00004 -0.00000 0.00003 2.93032 R19 2.05591 -0.00023 -0.00012 0.00006 -0.00005 2.05586 R20 2.06490 -0.00007 -0.00011 0.00015 0.00004 2.06495 R21 2.95571 0.00025 0.00125 -0.00220 -0.00095 2.95476 R22 2.79421 0.00017 -0.00038 0.00108 0.00070 2.79491 R23 2.64346 -0.00012 -0.00009 0.00012 0.00002 2.64348 R24 2.63688 0.00080 0.00022 0.00015 0.00037 2.63725 R25 2.62161 -0.00006 -0.00012 0.00019 0.00007 2.62168 R26 2.04741 0.00003 -0.00010 0.00024 0.00014 2.04754 R27 2.63769 0.00032 0.00002 0.00005 0.00007 2.63777 R28 2.61942 -0.00033 0.00024 -0.00047 -0.00023 2.61918 R29 2.06040 -0.00005 -0.00001 -0.00000 -0.00001 2.06039 R30 2.58980 -0.00045 0.00022 -0.00057 -0.00035 2.58946 R31 2.61018 -0.00013 0.00044 -0.00098 -0.00054 2.60964 R32 2.05093 -0.00004 -0.00005 -0.00002 -0.00007 2.05086 R33 2.65849 -0.00015 -0.00004 0.00013 0.00009 2.65858 R34 2.04429 -0.00004 -0.00001 0.00000 -0.00001 2.04428 R35 2.77977 0.00012 0.00006 -0.00001 0.00004 2.77981 R36 2.64876 0.00013 0.00012 -0.00014 -0.00002 2.64874 R37 2.64994 0.00016 -0.00009 0.00027 0.00018 2.65012 R38 2.61983 -0.00018 0.00011 -0.00031 -0.00020 2.61964 R39 2.04949 -0.00005 -0.00014 0.00023 0.00009 2.04958 R40 2.64846 0.00007 -0.00005 0.00011 0.00006 2.64852 R41 2.04915 -0.00002 -0.00009 0.00016 0.00007 2.04922 R42 2.65014 0.00015 0.00006 -0.00001 0.00005 2.65019 R43 2.70252 -0.00012 -0.00006 0.00004 -0.00002 2.70250 R44 2.61784 -0.00017 0.00008 -0.00024 -0.00017 2.61768 R45 2.04945 -0.00000 -0.00010 0.00019 0.00009 2.04954 R46 2.04879 -0.00004 -0.00004 0.00004 0.00000 2.04879 A1 1.55453 -0.00013 0.00043 -0.00090 -0.00047 1.55406 A2 1.90764 0.00007 0.00074 -0.00130 -0.00056 1.90708 A3 1.78829 -0.00026 -0.00094 0.00143 0.00049 1.78877 A4 1.78655 -0.00042 -0.00106 0.00149 0.00044 1.78699 A5 1.91523 0.00019 0.00062 -0.00093 -0.00031 1.91493 A6 2.11405 -0.00021 -0.00018 0.00008 -0.00011 2.11394 A7 2.25344 0.00002 -0.00045 0.00086 0.00042 2.25386 A8 1.95785 -0.00008 0.00028 -0.00058 -0.00029 1.95756 A9 2.00946 0.00042 0.00119 -0.00171 -0.00052 2.00894 A10 2.15187 -0.00019 -0.00056 0.00084 0.00028 2.15215 A11 2.12182 -0.00023 -0.00061 0.00085 0.00024 2.12206 A12 1.92524 0.00007 0.00018 -0.00029 -0.00010 1.92514 A13 2.21610 -0.00005 -0.00006 0.00002 -0.00003 2.21607 A14 2.14184 -0.00001 -0.00013 0.00026 0.00014 2.14198 A15 1.95832 -0.00019 -0.00009 -0.00010 -0.00019 1.95813 A16 1.87786 0.00012 -0.00021 0.00075 0.00054 1.87841 A17 1.90768 -0.00002 -0.00000 -0.00024 -0.00024 1.90743 A18 1.92098 0.00007 0.00022 -0.00026 -0.00004 1.92094 A19 1.88516 0.00004 0.00044 -0.00087 -0.00043 1.88474 A20 1.91373 -0.00003 -0.00037 0.00075 0.00038 1.91411 A21 1.83737 -0.00035 -0.00021 -0.00030 -0.00051 1.83686 A22 1.95630 0.00000 -0.00040 0.00023 -0.00016 1.95614 A23 1.95935 0.00005 0.00112 -0.00274 -0.00162 1.95773 A24 1.93124 0.00048 -0.00037 0.00176 0.00139 1.93262 A25 1.93020 0.00010 -0.00037 0.00097 0.00059 1.93080 A26 1.85118 -0.00026 0.00021 0.00016 0.00037 1.85155 A27 2.09235 -0.00016 -0.00107 0.00143 0.00036 2.09271 A28 2.12982 0.00034 0.00115 -0.00123 -0.00008 2.12974 A29 2.05975 -0.00018 -0.00005 -0.00021 -0.00026 2.05949 A30 2.07279 0.00008 0.00027 -0.00042 -0.00014 2.07265 A31 2.13713 0.00001 -0.00041 0.00074 0.00033 2.13747 A32 2.07192 -0.00010 0.00022 -0.00049 -0.00027 2.07165 A33 2.06384 -0.00006 -0.00012 0.00014 0.00002 2.06386 A34 2.08924 0.00005 0.00032 -0.00058 -0.00026 2.08898 A35 2.12905 0.00000 -0.00025 0.00054 0.00030 2.12935 A36 2.07928 -0.00009 0.00020 -0.00029 -0.00009 2.07919 A37 2.06109 0.00006 -0.00021 0.00037 0.00015 2.06124 A38 2.14167 0.00003 0.00000 -0.00006 -0.00006 2.14161 A39 2.06986 0.00027 -0.00016 0.00010 -0.00006 2.06980 A40 2.04487 0.00045 0.00059 -0.00063 -0.00004 2.04483 A41 2.08580 -0.00037 -0.00057 0.00024 -0.00033 2.08547 A42 2.15197 -0.00007 -0.00007 0.00045 0.00038 2.15235 A43 2.23039 -0.00010 0.00121 -0.00246 -0.00124 2.22915 A44 2.04113 0.00005 -0.00045 0.00095 0.00050 2.04164 A45 2.01166 0.00006 -0.00076 0.00150 0.00074 2.01240 A46 1.96679 0.00011 -0.00037 0.00074 0.00037 1.96716 A47 2.19090 -0.00013 0.00069 -0.00135 -0.00066 2.19024 A48 2.12421 0.00002 -0.00035 0.00062 0.00027 2.12448 A49 1.95034 0.00004 -0.00006 0.00017 0.00011 1.95046 A50 2.09878 -0.00001 -0.00026 0.00052 0.00027 2.09905 A51 2.23402 -0.00003 0.00031 -0.00068 -0.00037 2.23365 A52 1.99520 0.00006 -0.00030 0.00059 0.00029 1.99549 A53 2.10066 0.00000 0.00023 -0.00037 -0.00014 2.10052 A54 2.18728 -0.00006 0.00007 -0.00023 -0.00016 2.18712 A55 2.12220 -0.00005 -0.00018 0.00029 0.00011 2.12232 A56 2.08021 0.00004 0.00008 -0.00013 -0.00005 2.08016 A57 2.08077 0.00001 0.00010 -0.00016 -0.00006 2.08071 A58 2.10470 0.00007 -0.00001 0.00011 0.00010 2.10481 A59 2.10921 0.00002 0.00009 -0.00011 -0.00002 2.10920 A60 2.06925 -0.00009 -0.00009 -0.00000 -0.00009 2.06916 A61 2.08942 -0.00009 -0.00019 0.00022 0.00003 2.08945 A62 2.09896 0.00002 -0.00004 0.00011 0.00007 2.09903 A63 2.09480 0.00007 0.00023 -0.00033 -0.00010 2.09470 A64 2.09710 0.00006 0.00026 -0.00041 -0.00015 2.09695 A65 2.09297 -0.00057 -0.00034 -0.00011 -0.00045 2.09252 A66 2.09312 0.00051 0.00008 0.00052 0.00060 2.09372 A67 2.08840 0.00002 -0.00014 0.00032 0.00018 2.08857 A68 2.09432 0.00003 0.00023 -0.00040 -0.00017 2.09415 A69 2.10047 -0.00005 -0.00009 0.00008 -0.00001 2.10046 A70 2.10598 -0.00008 -0.00002 -0.00008 -0.00010 2.10588 A71 2.07970 0.00003 0.00022 -0.00038 -0.00016 2.07953 A72 2.09751 0.00005 -0.00021 0.00047 0.00026 2.09777 A73 3.11231 0.00261 0.01744 0.01759 0.03503 3.14734 A74 3.14063 0.00005 0.00058 -0.00019 0.00040 3.14102 D1 -0.00846 0.00009 -0.00079 0.00277 0.00198 -0.00648 D2 3.07908 0.00003 -0.00128 0.00296 0.00168 3.08076 D3 0.00331 -0.00009 0.00071 -0.00269 -0.00198 0.00133 D4 3.13584 -0.00003 0.00041 -0.00119 -0.00078 3.13505 D5 -2.89603 -0.00009 -0.00070 0.00319 0.00249 -2.89354 D6 -0.79542 0.00027 -0.00150 0.00527 0.00376 -0.79166 D7 1.28611 -0.00002 -0.00073 0.00373 0.00299 1.28910 D8 0.00330 -0.00009 -0.00177 0.00194 0.00017 0.00347 D9 3.13582 0.00001 0.00053 -0.00083 -0.00030 3.13552 D10 -0.00493 0.00005 0.00065 -0.00056 0.00009 -0.00483 D11 3.13831 0.00004 0.00100 -0.00134 -0.00034 3.13796 D12 -0.00283 -0.00006 -0.00154 0.00193 0.00039 -0.00244 D13 -3.11455 -0.00004 -0.00127 0.00165 0.00037 -3.11418 D14 -0.00033 0.00009 0.00208 -0.00243 -0.00035 -0.00068 D15 -3.13303 -0.00001 -0.00017 0.00028 0.00011 -3.13292 D16 0.00516 0.00001 0.00057 -0.00089 -0.00032 0.00484 D17 -3.13799 0.00001 0.00024 -0.00015 0.00009 -3.13790 D18 3.11380 -0.00001 0.00029 -0.00060 -0.00031 3.11349 D19 -0.02935 -0.00000 -0.00004 0.00014 0.00010 -0.02925 D20 1.78105 0.00005 -0.00018 0.00052 0.00034 1.78139 D21 -0.33445 -0.00000 -0.00025 0.00040 0.00015 -0.33430 D22 -2.41140 -0.00003 0.00032 -0.00080 -0.00048 -2.41188 D23 -1.32431 0.00006 0.00013 0.00021 0.00033 -1.32398 D24 2.84338 0.00001 0.00005 0.00009 0.00014 2.84352 D25 0.76642 -0.00002 0.00062 -0.00110 -0.00048 0.76594 D26 0.01141 -0.00005 0.00064 -0.00204 -0.00140 0.01001 D27 -3.07847 0.00000 0.00108 -0.00216 -0.00108 -3.07955 D28 -0.00901 -0.00002 -0.00010 -0.00003 -0.00013 -0.00914 D29 -3.14098 0.00001 -0.00021 0.00065 0.00044 -3.14054 D30 1.13720 -0.00000 0.00302 -0.00406 -0.00104 1.13616 D31 -0.97985 -0.00006 0.00383 -0.00512 -0.00129 -0.98114 D32 -3.02585 -0.00010 0.00402 -0.00699 -0.00297 -3.02882 D33 -3.05546 0.00008 0.00284 -0.00335 -0.00051 -3.05597 D34 1.11068 0.00002 0.00365 -0.00441 -0.00076 1.10992 D35 -0.93532 -0.00002 0.00385 -0.00629 -0.00244 -0.93776 D36 -0.96661 0.00010 0.00279 -0.00312 -0.00034 -0.96695 D37 -3.08366 0.00005 0.00359 -0.00418 -0.00059 -3.08425 D38 1.15352 0.00001 0.00379 -0.00606 -0.00227 1.15126 D39 -0.03044 -0.00014 0.00108 -0.00854 -0.00747 -0.03790 D40 -3.11712 -0.00022 0.00059 -0.00836 -0.00777 -3.12488 D41 2.01472 -0.00027 0.00032 -0.00763 -0.00731 2.00741 D42 -1.07196 -0.00035 -0.00017 -0.00744 -0.00761 -1.07957 D43 -2.17444 -0.00004 -0.00021 -0.00540 -0.00561 -2.18005 D44 1.02207 -0.00012 -0.00070 -0.00521 -0.00591 1.01616 D45 0.11408 -0.00007 0.00179 -0.00321 -0.00142 0.11266 D46 -3.02345 -0.00010 0.00110 -0.00259 -0.00149 -3.02494 D47 -1.93232 0.00027 0.00160 -0.00174 -0.00014 -1.93246 D48 1.21332 0.00024 0.00090 -0.00112 -0.00021 1.21311 D49 2.25616 -0.00021 0.00212 -0.00448 -0.00236 2.25380 D50 -0.88138 -0.00024 0.00143 -0.00386 -0.00243 -0.88380 D51 -3.11037 -0.00002 -0.00036 0.00047 0.00011 -3.11026 D52 -0.02513 -0.00005 0.00151 -0.00304 -0.00154 -0.02667 D53 -0.02151 0.00008 0.00015 0.00025 0.00041 -0.02111 D54 3.06373 0.00004 0.00202 -0.00326 -0.00124 3.06249 D55 0.04982 -0.00009 0.00209 -0.00341 -0.00132 0.04850 D56 -3.12737 -0.00001 0.00066 -0.00157 -0.00090 -3.12828 D57 -3.03784 -0.00017 0.00164 -0.00327 -0.00164 -3.03948 D58 0.06815 -0.00009 0.00021 -0.00143 -0.00122 0.06693 D59 3.13888 -0.00002 0.00048 -0.00086 -0.00038 3.13849 D60 -0.05199 -0.00001 -0.00064 0.00145 0.00081 -0.05119 D61 0.05150 0.00001 -0.00130 0.00248 0.00118 0.05268 D62 -3.13937 0.00002 -0.00242 0.00478 0.00237 -3.13700 D63 -3.10974 -0.00003 -0.00038 0.00036 -0.00002 -3.10976 D64 0.08185 0.00002 -0.00015 0.00006 -0.00008 0.08176 D65 0.08184 -0.00004 0.00077 -0.00201 -0.00124 0.08060 D66 -3.00977 0.00001 0.00100 -0.00230 -0.00130 -3.01106 D67 -0.03571 0.00003 -0.00040 0.00083 0.00044 -0.03527 D68 3.05347 -0.00002 -0.00064 0.00115 0.00051 3.05398 D69 3.06617 0.00014 -0.00153 0.00275 0.00122 3.06739 D70 -0.03903 0.00004 -0.00009 0.00089 0.00080 -0.03823 D71 0.07727 0.00002 0.00137 -0.00235 -0.00098 0.07629 D72 -3.12295 -0.00003 0.00084 -0.00214 -0.00130 -3.12426 D73 -3.06832 0.00005 0.00206 -0.00296 -0.00091 -3.06923 D74 0.01464 -0.00001 0.00152 -0.00276 -0.00123 0.01341 D75 0.00243 0.00009 -0.00051 0.00219 0.00167 0.00411 D76 3.13385 0.00005 -0.00040 0.00147 0.00107 3.13492 D77 -3.12922 0.00002 -0.00018 0.00054 0.00036 -3.12886 D78 0.00220 -0.00002 -0.00006 -0.00018 -0.00024 0.00195 D79 -3.05923 -0.00004 0.00087 -0.00267 -0.00180 -3.06102 D80 0.08168 -0.00003 0.00080 -0.00237 -0.00157 0.08010 D81 0.09311 -0.00001 0.00075 -0.00191 -0.00116 0.09195 D82 -3.04917 0.00000 0.00067 -0.00161 -0.00094 -3.05011 D83 -3.13922 0.00001 -0.00008 0.00024 0.00017 -3.13905 D84 0.00913 0.00000 -0.00012 0.00024 0.00012 0.00926 D85 0.00307 -0.00000 0.00000 -0.00006 -0.00006 0.00301 D86 -3.13177 -0.00001 -0.00004 -0.00006 -0.00010 -3.13187 D87 3.13941 -0.00001 0.00008 -0.00024 -0.00016 3.13925 D88 -0.00073 -0.00001 0.00017 -0.00041 -0.00024 -0.00097 D89 -0.00285 0.00000 0.00001 0.00005 0.00006 -0.00279 D90 3.14019 0.00000 0.00009 -0.00011 -0.00002 3.14017 D91 -0.00110 0.00000 -0.00000 0.00004 0.00003 -0.00106 D92 -3.14050 -0.00000 -0.00004 0.00003 -0.00000 -3.14050 D93 3.13389 0.00001 0.00004 0.00004 0.00008 3.13397 D94 -0.00551 0.00000 0.00001 0.00003 0.00004 -0.00547 D95 -0.00112 -0.00000 -0.00000 -0.00001 -0.00002 -0.00114 D96 3.14137 -0.00001 -0.00000 -0.00011 -0.00011 3.14126 D97 3.13828 0.00000 0.00003 -0.00001 0.00002 3.13830 D98 -0.00241 -0.00000 0.00003 -0.00011 -0.00007 -0.00248 D99 0.00134 0.00000 0.00001 0.00001 0.00002 0.00136 D100 -3.14112 -0.00000 -0.00002 0.00004 0.00001 -3.14110 D101 -3.14116 0.00001 0.00001 0.00011 0.00012 -3.14104 D102 -0.00042 0.00001 -0.00003 0.00014 0.00011 -0.00031 D103 0.00067 -0.00000 -0.00001 -0.00003 -0.00004 0.00063 D104 3.14080 -0.00000 -0.00010 0.00014 0.00004 3.14083 D105 -3.14006 -0.00000 0.00002 -0.00006 -0.00003 -3.14010 D106 0.00006 -0.00000 -0.00007 0.00011 0.00005 0.00011 Item Value Threshold Converged? Maximum Force 0.002606 0.000002 NO RMS Force 0.000233 0.000001 NO Maximum Displacement 0.051945 0.000006 NO RMS Displacement 0.006935 0.000004 NO Predicted change in Energy=-5.344445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183452 5.356381 7.718546 2 9 0 -0.349445 7.443684 1.436157 3 9 0 2.944539 10.159038 4.811491 4 8 0 2.699438 5.930993 5.035377 5 1 0 1.752100 5.741500 4.986697 6 7 0 5.197197 6.060561 1.658436 7 7 0 4.920156 8.129921 2.528455 8 7 0 4.745786 7.186178 3.481558 9 7 0 1.869656 7.728495 8.746829 10 7 0 -0.081323 9.144379 15.957880 11 6 0 5.187456 7.404730 1.457153 12 6 0 4.910952 5.962152 2.944594 13 6 0 4.396003 7.547537 4.832985 14 6 0 2.890566 7.322111 5.128582 15 6 0 2.002650 8.106986 4.108586 16 6 0 1.183530 7.408616 3.215186 17 6 0 0.434166 8.127570 2.295265 18 6 0 0.428072 9.523263 2.275410 19 6 0 1.265862 10.213925 3.136876 20 6 0 2.042740 9.498492 4.009968 21 6 0 2.538187 7.845479 6.466250 22 6 0 2.187784 7.123971 7.590394 23 6 0 1.760281 5.503277 9.340788 24 6 0 1.636192 6.850285 9.727346 25 6 0 1.270731 7.318504 11.073114 26 6 0 1.113466 6.427130 12.143324 27 6 0 0.765664 6.890861 13.402562 28 6 0 0.570684 8.263470 13.608065 29 6 0 0.728082 9.164184 12.544712 30 6 0 1.075547 8.690137 11.290371 31 6 0 0.211406 8.745930 14.905505 32 1 0 5.390612 7.863453 0.498552 33 1 0 4.814893 5.053599 3.521190 34 1 0 1.152003 6.326149 3.179506 35 1 0 -0.275753 10.024347 1.610331 36 1 0 2.549203 8.923413 6.591736 37 1 0 1.611051 4.620147 9.947479 38 1 0 1.266741 5.362095 12.007157 39 1 0 0.646397 6.196574 14.226978 40 1 0 0.577005 10.225884 12.706766 41 1 0 1.198775 9.378775 10.462108 42 1 0 4.650194 8.596457 4.969773 43 1 0 4.972298 6.935364 5.530960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088075 0.000000 3 F 5.665310 5.442091 0.000000 4 O 2.792098 4.953616 4.241057 0.000000 5 H 2.792378 4.463212 4.579001 0.967330 0.000000 6 N 6.804665 5.720810 5.640366 4.202299 4.800814 7 N 6.489924 5.425194 3.637668 4.006437 4.667343 8 N 5.278804 5.496486 3.721708 2.859613 3.648930 9 N 2.604373 7.645356 4.748664 4.206475 4.254475 10 N 9.346912 14.623430 11.594282 11.720049 11.632192 11 C 7.240499 5.537078 4.885537 4.600634 5.198624 12 C 5.531441 5.669400 4.996592 3.043541 3.767920 13 C 4.245351 5.836823 2.987833 2.352129 3.205561 14 C 3.327464 4.913904 2.855104 1.407276 1.953091 15 C 4.542062 3.621353 2.364772 2.465645 2.535622 16 C 5.048936 2.348657 3.635128 2.791853 2.498159 17 C 6.336519 1.349005 4.093926 4.179071 3.830678 18 C 7.076157 2.373506 3.628846 5.067636 4.837961 19 C 6.740133 3.629862 2.371772 4.899281 4.864242 20 C 5.561513 4.070539 1.375501 3.769585 3.892744 21 C 2.808859 5.813923 2.873309 2.395549 2.689561 22 C 1.772234 6.664412 4.184091 2.865850 2.979980 23 C 1.682950 8.408289 6.602508 4.427360 4.360611 24 C 2.562522 8.546268 6.068382 4.897975 4.869968 25 C 3.992006 9.773003 7.076595 6.357724 6.305801 26 C 4.676541 10.854350 8.428270 7.299614 7.217704 27 C 6.055806 12.030958 9.446427 8.641216 8.551074 28 C 6.763034 12.234135 9.306347 9.135810 9.060026 29 C 6.317384 11.292528 8.105870 8.410106 8.359842 30 C 5.009921 10.034430 6.901210 7.026723 6.992030 31 C 8.187208 13.543771 10.552536 10.560946 10.477742 32 H 8.288522 5.831257 5.463920 5.617793 6.155071 33 H 4.963261 6.060549 5.588256 2.745493 3.464336 34 H 4.754705 2.557830 4.535151 2.448462 1.991952 35 H 8.071424 2.587584 4.542670 6.110504 5.818489 36 H 3.758615 6.096865 2.202802 3.376300 3.651861 37 H 2.416160 9.179244 7.670455 5.199197 5.087896 38 H 4.385496 10.894545 8.809273 7.140166 7.047438 39 H 6.740041 12.890000 10.470625 9.421838 9.317320 40 H 7.153675 11.645840 8.242879 9.044391 9.004999 41 H 4.967532 9.359988 5.965399 6.602166 6.596671 42 H 4.913111 6.229905 2.318614 3.303703 4.068171 43 H 3.880255 6.734000 3.875760 2.533822 3.477241 6 7 8 9 10 6 N 0.000000 7 N 2.261844 0.000000 8 N 2.189648 1.352576 0.000000 9 N 8.006239 6.937930 6.024061 0.000000 10 N 15.551425 14.366398 13.520139 7.603309 0.000000 11 C 1.359191 1.321000 2.083520 8.015735 15.526027 12 C 1.321296 2.207369 1.346792 6.784938 14.296679 13 C 3.595938 2.434084 1.441972 4.661905 12.097920 14 C 4.353615 3.395947 2.484554 3.781418 11.376577 15 C 4.516217 3.318009 2.960717 4.655561 12.075798 16 C 4.511125 3.867073 3.579120 5.583204 12.922422 17 C 5.231113 4.492048 4.569856 6.621373 13.710094 18 C 5.925835 4.710016 5.055632 6.868670 13.697191 19 C 5.906912 4.250542 4.625573 6.165509 12.935880 20 C 5.224908 3.513885 3.596174 5.059714 12.140414 21 C 5.776793 4.610955 3.770485 2.379425 9.931769 22 C 6.736137 5.839608 4.840432 1.343130 8.902007 23 C 8.434542 7.955624 6.787928 2.305720 7.773998 24 C 8.855040 8.015355 6.985146 1.336851 6.858009 25 C 10.277924 9.326730 8.350164 2.436884 5.387283 26 C 11.258069 10.480271 9.423168 3.715043 4.833405 27 C 12.579840 11.706463 10.693685 4.857600 3.510753 28 C 13.001964 11.903508 11.006279 5.060152 2.592826 29 C 12.170311 10.907272 10.109165 4.217619 3.507883 30 C 10.801705 9.584677 8.758430 2.832837 4.830148 31 C 14.406740 13.256815 12.389511 6.458657 1.162732 32 H 2.152477 2.100676 3.126152 8.969360 16.449124 33 H 2.151739 3.234248 2.134067 6.567861 13.977793 34 H 4.329872 4.228054 3.707582 5.785905 13.143454 35 H 6.757743 5.606182 6.064038 7.797649 14.375825 36 H 6.288501 4.770880 4.185232 2.556177 9.731041 37 H 9.145681 8.849328 7.630152 3.342194 7.710884 38 H 11.091996 10.528727 9.387058 4.073462 5.633042 39 H 13.367742 12.603900 11.543325 5.820238 3.495018 40 H 12.679183 11.262949 10.569910 4.856850 3.488953 41 H 10.222650 8.851619 8.131227 2.472992 5.647752 42 H 4.206535 2.500114 2.052513 4.769791 11.976058 43 H 3.976469 3.231830 2.077081 4.538420 11.795741 11 12 13 14 15 11 C 0.000000 12 C 2.090446 0.000000 13 C 3.470308 2.518857 0.000000 14 C 4.331504 3.271277 1.550657 0.000000 15 C 4.203124 3.796500 2.562397 1.563591 0.000000 16 C 4.372885 4.007387 3.599521 2.565645 1.398871 17 C 4.880441 5.015205 4.740529 3.835408 2.397645 18 C 5.273468 5.764159 5.117535 4.364578 2.801013 19 C 5.108028 5.603679 4.447942 3.868997 2.434392 20 C 4.559599 4.676255 3.165664 2.589738 1.395572 21 C 5.683656 4.645320 2.491546 1.479000 2.431823 22 C 6.833265 5.508986 3.557941 2.567817 3.622649 23 C 8.804133 7.144830 5.607702 4.725292 5.849272 24 C 9.017482 7.584099 5.661933 4.790063 5.769234 25 C 10.383394 9.009092 6.982764 6.161277 7.047131 26 C 11.478125 9.962617 8.091441 7.291480 8.256487 27 C 12.747906 11.287826 9.329965 8.553358 9.454474 28 C 13.026769 11.740682 9.599358 8.841360 9.608076 29 C 12.079556 10.950420 8.691256 7.941572 8.597117 30 C 10.735560 9.581453 7.350429 6.567605 7.264821 31 C 14.402016 13.149089 10.972814 10.236864 10.963132 32 H 1.081949 3.134986 4.458291 5.289656 4.956807 33 H 3.150694 1.080352 2.848860 3.381256 4.192484 34 H 4.518266 3.783831 3.840485 2.795253 2.181323 35 H 6.060735 6.721874 6.192366 5.450298 3.886987 36 H 5.969148 5.258191 2.897742 2.195796 2.670451 37 H 9.624460 7.856891 6.517947 5.670938 6.812054 38 H 11.438836 9.786235 8.126327 7.334389 8.394249 39 H 13.606958 12.063730 10.204497 9.438429 10.386094 40 H 12.480744 11.500544 9.151760 8.438799 8.969442 41 H 10.044683 9.053541 6.727758 5.961420 6.529235 42 H 3.747982 3.333003 1.087914 2.178410 2.826785 43 H 4.106398 2.764091 1.092722 2.155247 3.494947 16 17 18 19 20 16 C 0.000000 17 C 1.387335 0.000000 18 C 2.434261 1.395848 0.000000 19 C 2.807608 2.398521 1.386012 0.000000 20 C 2.395307 2.721606 2.369907 1.370282 0.000000 21 C 3.548994 4.680128 4.983040 4.279377 3.001873 22 C 4.497999 5.667520 6.091162 5.498325 4.298703 23 C 6.440959 7.634455 8.237393 7.805330 6.667771 24 C 6.551707 7.636240 8.008478 7.408476 6.314008 25 C 7.858928 8.854663 9.108822 8.447920 7.432118 26 C 8.982197 10.016846 10.364918 9.771342 8.743472 27 C 10.209080 11.180849 11.439276 10.801725 9.831149 28 C 10.445970 11.314440 11.403355 10.673956 9.788550 29 C 9.504183 10.305927 10.279957 9.481484 8.641872 30 C 8.176953 9.035473 9.076500 8.296844 7.388719 31 C 11.806650 12.627357 12.655848 11.906616 11.073972 32 H 5.028570 5.278664 5.526210 5.431301 5.119730 33 H 4.338956 5.490261 6.385458 6.274733 5.261256 34 H 1.083514 2.131265 3.400442 3.889676 3.398064 35 H 3.398105 2.137962 1.090314 2.177810 3.377897 36 H 3.944713 4.854525 4.846617 3.904925 2.693093 37 H 7.299459 8.499615 9.181538 8.820080 7.696665 38 H 9.027399 10.132220 10.617231 10.110496 9.036979 39 H 11.091308 12.088820 12.407840 11.811570 10.827730 40 H 9.919423 10.621802 10.456053 9.594657 8.849394 41 H 7.509969 8.297438 8.224165 7.372991 6.508205 42 H 4.062918 5.014753 5.093612 4.174855 2.921252 43 H 4.465595 5.699625 6.160018 5.497114 4.179157 21 22 23 24 25 21 C 0.000000 22 C 1.380963 0.000000 23 C 3.788670 2.423486 0.000000 24 C 3.526862 2.223898 1.406860 0.000000 25 C 4.807010 3.606683 2.556493 1.471014 0.000000 26 C 6.022517 4.729579 3.020940 2.507838 1.401652 27 C 7.222573 5.988160 4.405980 3.777126 2.421632 28 C 7.419657 6.334496 5.219527 4.265253 2.794460 29 C 6.477898 5.553239 4.973209 3.757173 2.422108 30 C 5.111253 4.168906 3.798132 2.478392 1.402382 31 C 8.800327 7.749043 6.624189 5.695333 4.224563 32 H 6.614383 7.816595 9.845551 10.014630 11.361855 33 H 4.653103 5.267501 6.587913 7.200597 8.644214 34 H 3.877184 4.600576 6.245680 6.586605 7.956627 35 H 6.020438 7.088185 9.183980 8.922788 9.962804 36 H 1.085269 2.089482 4.458364 3.868268 4.928790 37 H 4.835422 3.486775 1.081787 2.241117 2.943467 38 H 6.203662 4.843585 2.715334 2.747497 2.167945 39 H 8.156388 6.876059 5.059274 4.653356 3.405199 40 H 6.961078 6.196268 5.918865 4.625310 3.406308 41 H 4.484630 3.782727 4.073344 2.669171 2.150168 42 H 2.695178 3.885786 6.084828 5.896425 7.092581 43 H 2.761878 3.468481 5.184854 5.361575 6.675617 26 27 28 29 30 26 C 0.000000 27 C 1.386251 0.000000 28 C 2.410856 1.401537 0.000000 29 C 2.793044 2.430086 1.402419 0.000000 30 C 2.418711 2.791912 2.410112 1.385216 0.000000 31 C 3.717551 2.450983 1.430104 2.452597 3.717398 32 H 12.488303 13.742254 13.973226 12.982336 11.651890 33 H 9.483056 10.835742 11.404457 10.724873 9.357740 34 H 8.964470 10.245928 10.622900 9.794960 8.448693 35 H 11.216677 12.245816 12.155771 11.014003 9.864548 36 H 6.254030 7.328003 7.319763 6.229958 4.929833 37 H 2.886956 4.220002 5.268402 5.307874 4.319136 38 H 1.084590 2.129638 3.386057 3.877499 3.409721 39 H 2.147772 1.084399 2.158899 3.412242 3.876298 40 H 3.877601 3.412053 2.159502 1.084570 2.147845 41 H 3.397936 3.876025 3.396387 2.145889 1.084171 42 H 8.286993 9.439839 9.558942 8.548975 7.262013 43 H 7.672824 8.925237 9.293960 8.495512 7.171799 31 32 33 34 35 31 C 0.000000 32 H 15.335032 0.000000 33 H 12.822949 4.166902 0.000000 34 H 12.009959 5.245629 3.892672 0.000000 35 H 13.365378 6.165485 7.367116 4.263504 0.000000 36 H 8.638029 6.806174 5.434802 4.510129 5.831538 37 H 6.600235 10.681121 7.193725 6.994758 10.113034 38 H 4.578699 12.478425 9.203054 8.880878 11.498256 39 H 2.673729 14.620388 11.545417 11.059795 13.216732 40 H 2.675515 13.333880 11.361648 10.310540 11.130979 41 H 4.595559 10.915134 8.942025 7.896646 8.996942 42 H 10.883195 4.591005 3.831105 4.538359 6.131042 43 H 10.668942 5.134342 2.757716 4.527156 7.242596 36 37 38 39 40 36 H 0.000000 37 H 5.537078 0.000000 38 H 6.607153 2.216147 0.000000 39 H 8.327859 4.661522 2.451283 0.000000 40 H 6.555881 6.333024 4.962019 4.307110 0.000000 41 H 4.124414 4.804097 4.304127 4.960420 2.478443 42 H 2.674290 7.058682 8.451841 10.367529 8.894209 43 H 3.308923 6.013639 7.625447 9.740634 9.035392 41 42 43 41 H 0.000000 42 H 6.533763 0.000000 43 H 6.672777 1.782670 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3146953 0.0583800 0.0551794 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6560843076 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.004125 -0.002969 0.002970 Rot= 1.000000 0.000102 -0.000010 -0.000172 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2447 2048. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2593 1403. Error on total polarization charges = 0.01014 SCF Done: E(RAPF) = -1753.54761663 A.U. after 10 cycles NFock= 10 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 0.000005499 -0.000117504 0.000157180 2 9 0.000053334 -0.000021461 0.000102911 3 9 -0.000141476 0.000149175 -0.000218892 4 8 -0.000271957 -0.000363369 0.000060342 5 1 0.000225063 -0.000012088 -0.000156331 6 7 -0.000118963 -0.000510238 -0.000035198 7 7 -0.000265814 0.000525444 0.000087010 8 7 0.000143737 0.000021886 -0.000408169 9 7 0.000008759 0.000029522 -0.000344970 10 7 -0.000015010 -0.000155342 0.000198320 11 6 0.000101246 -0.000169283 0.000813221 12 6 0.000042034 0.000007587 -0.000427159 13 6 0.000131532 -0.000035272 0.000035321 14 6 0.000199198 0.000530620 -0.000137478 15 6 -0.000216583 -0.000522650 -0.000222520 16 6 0.000094859 0.000169035 0.000010970 17 6 -0.000038109 -0.000341980 -0.000148000 18 6 0.000075482 0.000487724 0.000044031 19 6 0.000140124 -0.000329187 0.000106994 20 6 -0.000154407 0.000617588 0.000109483 21 6 -0.000015817 0.000014402 0.000076232 22 6 -0.000023965 0.000178450 0.000126992 23 6 -0.000009781 0.000137327 0.000051295 24 6 0.000032938 -0.000319911 0.000077868 25 6 0.000004163 -0.000007304 0.000059947 26 6 -0.000004232 -0.000144608 0.000057656 27 6 0.000013113 -0.000137384 0.000034864 28 6 -0.000002130 -0.000207031 0.000150633 29 6 0.000000618 0.000181638 -0.000065428 30 6 -0.000029536 0.000140447 0.000106376 31 6 0.000041074 0.000330472 -0.000420521 32 1 -0.000041659 -0.000032024 0.000105742 33 1 0.000032011 0.000056958 -0.000044902 34 1 -0.000014694 0.000001752 0.000042697 35 1 -0.000002385 -0.000026956 0.000046269 36 1 0.000033949 -0.000066510 0.000015235 37 1 0.000000154 0.000018562 -0.000028297 38 1 -0.000023312 0.000070278 0.000033301 39 1 0.000014464 -0.000005815 -0.000055728 40 1 0.000016648 -0.000021511 -0.000034270 41 1 -0.000016901 -0.000000909 0.000060685 42 1 -0.000000671 -0.000162043 0.000062248 43 1 -0.000002595 0.000041516 -0.000085960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813221 RMS 0.000192231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602027 RMS 0.000140416 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= -4.50D-05 DEPred=-5.34D-05 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 2.3176D-01 1.2241D-01 Trust test= 8.41D-01 RLast= 4.08D-02 DXMaxT set to 1.38D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00822 0.01086 0.01141 0.01180 Eigenvalues --- 0.01295 0.01447 0.01555 0.01641 0.01689 Eigenvalues --- 0.01707 0.01785 0.01821 0.01960 0.02029 Eigenvalues --- 0.02066 0.02067 0.02095 0.02122 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02188 0.02203 Eigenvalues --- 0.02203 0.02206 0.02247 0.02279 0.02315 Eigenvalues --- 0.02347 0.02445 0.02473 0.02510 0.02619 Eigenvalues --- 0.03277 0.04471 0.05480 0.06750 0.07257 Eigenvalues --- 0.07873 0.08427 0.09392 0.11892 0.12867 Eigenvalues --- 0.15739 0.15988 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16012 0.16041 Eigenvalues --- 0.16172 0.17279 0.19278 0.22027 0.22134 Eigenvalues --- 0.22844 0.22997 0.23467 0.23520 0.23614 Eigenvalues --- 0.23745 0.24001 0.24415 0.24869 0.24976 Eigenvalues --- 0.24995 0.24999 0.25203 0.25422 0.25835 Eigenvalues --- 0.26647 0.27512 0.28174 0.31550 0.32150 Eigenvalues --- 0.34268 0.34349 0.34946 0.35087 0.35183 Eigenvalues --- 0.35323 0.35363 0.35393 0.35439 0.35529 Eigenvalues --- 0.35564 0.35781 0.35795 0.35881 0.36936 Eigenvalues --- 0.39603 0.41006 0.41585 0.42338 0.42477 Eigenvalues --- 0.43230 0.43555 0.44282 0.45375 0.45430 Eigenvalues --- 0.46556 0.46621 0.46652 0.47138 0.47966 Eigenvalues --- 0.48718 0.49804 0.51391 0.51768 0.52363 Eigenvalues --- 0.53629 0.53972 0.54138 0.55773 0.56660 Eigenvalues --- 0.59472 0.64058 1.26299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.86322414D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95191 -0.02732 0.14212 -0.06671 Iteration 1 RMS(Cart)= 0.00583623 RMS(Int)= 0.00001131 Iteration 2 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34904 0.00014 0.00006 0.00055 0.00060 3.34964 R2 3.18032 -0.00001 0.00011 0.00029 0.00040 3.18071 R3 2.54925 -0.00009 -0.00001 -0.00036 -0.00037 2.54888 R4 2.59932 -0.00015 -0.00007 -0.00046 -0.00053 2.59879 R5 1.82799 -0.00021 0.00006 -0.00022 -0.00016 1.82782 R6 2.65937 0.00038 -0.00003 0.00092 0.00089 2.66026 R7 2.56850 0.00016 -0.00002 0.00021 0.00019 2.56869 R8 2.49689 -0.00049 -0.00003 -0.00047 -0.00050 2.49639 R9 2.55600 -0.00033 -0.00003 -0.00020 -0.00023 2.55577 R10 2.49633 -0.00009 0.00000 -0.00013 -0.00013 2.49620 R11 2.54507 0.00019 0.00003 0.00024 0.00027 2.54534 R12 2.72493 -0.00009 0.00001 -0.00027 -0.00026 2.72467 R13 2.53815 -0.00013 0.00004 -0.00038 -0.00034 2.53780 R14 2.52628 0.00024 0.00007 0.00032 0.00039 2.52667 R15 2.19725 0.00013 -0.00001 0.00007 0.00006 2.19730 R16 2.04459 -0.00012 0.00000 -0.00017 -0.00017 2.04442 R17 2.04157 -0.00007 0.00000 -0.00011 -0.00010 2.04147 R18 2.93032 -0.00002 -0.00006 -0.00013 -0.00019 2.93012 R19 2.05586 -0.00015 0.00006 -0.00028 -0.00022 2.05564 R20 2.06495 -0.00008 0.00005 -0.00018 -0.00013 2.06482 R21 2.95476 0.00028 -0.00023 0.00099 0.00077 2.95552 R22 2.79491 0.00020 0.00007 0.00031 0.00037 2.79528 R23 2.64348 -0.00014 0.00003 -0.00026 -0.00023 2.64326 R24 2.63725 0.00060 -0.00025 0.00117 0.00092 2.63817 R25 2.62168 -0.00006 0.00002 -0.00005 -0.00003 2.62165 R26 2.04754 -0.00000 -0.00001 0.00004 0.00003 2.04758 R27 2.63777 0.00028 -0.00006 0.00065 0.00059 2.63836 R28 2.61918 -0.00015 -0.00000 -0.00063 -0.00063 2.61855 R29 2.06039 -0.00004 0.00000 -0.00011 -0.00011 2.06029 R30 2.58946 -0.00029 0.00004 -0.00067 -0.00062 2.58884 R31 2.60964 0.00015 0.00017 0.00005 0.00023 2.60987 R32 2.05086 -0.00006 0.00004 -0.00018 -0.00014 2.05072 R33 2.65858 -0.00017 -0.00006 -0.00046 -0.00052 2.65806 R34 2.04428 -0.00003 0.00001 -0.00008 -0.00007 2.04421 R35 2.77981 0.00013 -0.00001 0.00026 0.00025 2.78006 R36 2.64874 0.00009 -0.00001 0.00014 0.00013 2.64887 R37 2.65012 0.00015 -0.00006 0.00033 0.00027 2.65039 R38 2.61964 -0.00007 0.00004 -0.00021 -0.00017 2.61947 R39 2.04958 -0.00008 0.00002 -0.00012 -0.00010 2.04947 R40 2.64852 0.00011 -0.00005 0.00025 0.00020 2.64872 R41 2.04922 -0.00004 0.00001 -0.00006 -0.00005 2.04917 R42 2.65019 0.00007 -0.00002 0.00013 0.00011 2.65029 R43 2.70250 -0.00015 0.00004 -0.00029 -0.00025 2.70225 R44 2.61768 -0.00013 0.00006 -0.00028 -0.00022 2.61746 R45 2.04954 -0.00003 0.00000 -0.00002 -0.00002 2.04952 R46 2.04879 -0.00005 0.00002 -0.00011 -0.00009 2.04870 A1 1.55406 0.00006 0.00016 -0.00025 -0.00009 1.55396 A2 1.90708 0.00012 -0.00014 0.00041 0.00028 1.90736 A3 1.78877 -0.00043 -0.00007 -0.00073 -0.00080 1.78797 A4 1.78699 -0.00057 -0.00007 -0.00100 -0.00107 1.78592 A5 1.91493 0.00031 0.00002 0.00050 0.00052 1.91545 A6 2.11394 -0.00027 -0.00007 -0.00060 -0.00066 2.11328 A7 2.25386 -0.00004 0.00004 0.00008 0.00012 2.25397 A8 1.95756 0.00008 0.00023 -0.00014 0.00009 1.95765 A9 2.00894 0.00060 0.00010 0.00109 0.00118 2.01012 A10 2.15215 -0.00028 -0.00005 -0.00046 -0.00052 2.15163 A11 2.12206 -0.00032 -0.00004 -0.00061 -0.00064 2.12142 A12 1.92514 0.00010 0.00003 0.00014 0.00017 1.92531 A13 2.21607 -0.00006 -0.00005 -0.00004 -0.00009 2.21598 A14 2.14198 -0.00004 0.00003 -0.00010 -0.00008 2.14190 A15 1.95813 -0.00016 0.00007 -0.00048 -0.00041 1.95772 A16 1.87841 0.00007 -0.00026 0.00068 0.00042 1.87883 A17 1.90743 0.00002 0.00024 -0.00028 -0.00004 1.90739 A18 1.92094 0.00005 -0.00021 0.00036 0.00016 1.92110 A19 1.88474 0.00007 0.00014 -0.00008 0.00006 1.88480 A20 1.91411 -0.00005 0.00002 -0.00021 -0.00019 1.91392 A21 1.83686 -0.00016 0.00026 -0.00130 -0.00104 1.83582 A22 1.95614 -0.00010 -0.00010 -0.00084 -0.00094 1.95519 A23 1.95773 0.00013 0.00078 -0.00070 0.00009 1.95781 A24 1.93262 0.00023 -0.00049 0.00140 0.00091 1.93353 A25 1.93080 -0.00005 -0.00019 0.00061 0.00042 1.93122 A26 1.85155 -0.00003 -0.00028 0.00088 0.00060 1.85214 A27 2.09271 -0.00028 0.00025 -0.00102 -0.00077 2.09195 A28 2.12974 0.00039 -0.00041 0.00125 0.00084 2.13058 A29 2.05949 -0.00011 0.00014 -0.00019 -0.00005 2.05944 A30 2.07265 0.00013 -0.00002 0.00055 0.00053 2.07318 A31 2.13747 -0.00009 0.00001 -0.00043 -0.00042 2.13705 A32 2.07165 -0.00004 0.00002 -0.00012 -0.00010 2.07155 A33 2.06386 -0.00007 0.00005 -0.00016 -0.00011 2.06375 A34 2.08898 0.00013 -0.00002 0.00036 0.00034 2.08932 A35 2.12935 -0.00006 -0.00005 -0.00020 -0.00025 2.12910 A36 2.07919 -0.00006 -0.00005 -0.00071 -0.00076 2.07843 A37 2.06124 0.00002 0.00001 0.00038 0.00039 2.06164 A38 2.14161 0.00004 0.00003 0.00031 0.00034 2.14195 A39 2.06980 0.00019 0.00014 0.00146 0.00161 2.07141 A40 2.04483 0.00038 -0.00020 0.00155 0.00134 2.04617 A41 2.08547 -0.00029 0.00039 -0.00073 -0.00034 2.08513 A42 2.15235 -0.00009 -0.00018 -0.00088 -0.00106 2.15129 A43 2.22915 0.00037 0.00065 0.00022 0.00088 2.23002 A44 2.04164 -0.00017 -0.00037 0.00010 -0.00027 2.04137 A45 2.01240 -0.00020 -0.00028 -0.00032 -0.00061 2.01179 A46 1.96716 -0.00011 -0.00026 0.00015 -0.00011 1.96705 A47 2.19024 0.00025 0.00041 0.00006 0.00047 2.19070 A48 2.12448 -0.00014 -0.00013 -0.00027 -0.00040 2.12408 A49 1.95046 0.00001 -0.00009 0.00011 0.00002 1.95048 A50 2.09905 -0.00002 0.00007 -0.00011 -0.00004 2.09901 A51 2.23365 0.00001 0.00002 0.00000 0.00002 2.23367 A52 1.99549 -0.00004 -0.00004 0.00014 0.00009 1.99559 A53 2.10052 0.00005 -0.00001 -0.00007 -0.00008 2.10044 A54 2.18712 -0.00001 0.00005 -0.00007 -0.00002 2.18710 A55 2.12232 -0.00005 0.00007 -0.00020 -0.00013 2.12219 A56 2.08016 0.00003 -0.00003 0.00014 0.00011 2.08028 A57 2.08071 0.00002 -0.00004 0.00006 0.00002 2.08072 A58 2.10481 -0.00003 0.00004 -0.00005 -0.00002 2.10479 A59 2.10920 0.00004 -0.00005 0.00014 0.00009 2.10929 A60 2.06916 -0.00001 0.00001 -0.00008 -0.00008 2.06909 A61 2.08945 -0.00004 0.00002 -0.00011 -0.00009 2.08936 A62 2.09903 -0.00002 0.00005 -0.00014 -0.00009 2.09894 A63 2.09470 0.00006 -0.00006 0.00025 0.00018 2.09488 A64 2.09695 0.00009 -0.00007 0.00025 0.00018 2.09713 A65 2.09252 0.00005 -0.00001 -0.00003 -0.00004 2.09248 A66 2.09372 -0.00014 0.00008 -0.00022 -0.00014 2.09358 A67 2.08857 -0.00007 0.00006 -0.00020 -0.00014 2.08843 A68 2.09415 0.00007 -0.00007 0.00025 0.00019 2.09434 A69 2.10046 0.00000 0.00001 -0.00005 -0.00004 2.10042 A70 2.10588 0.00003 -0.00000 0.00005 0.00005 2.10593 A71 2.07953 0.00003 -0.00005 0.00010 0.00006 2.07959 A72 2.09777 -0.00005 0.00005 -0.00016 -0.00011 2.09766 A73 3.14734 -0.00047 0.00292 -0.00870 -0.00579 3.14155 A74 3.14102 0.00002 0.00017 0.00067 0.00084 3.14186 D1 -0.00648 -0.00000 -0.00106 0.00106 -0.00000 -0.00648 D2 3.08076 -0.00003 -0.00080 -0.00029 -0.00109 3.07967 D3 0.00133 -0.00001 0.00111 -0.00125 -0.00015 0.00118 D4 3.13505 -0.00000 0.00029 -0.00048 -0.00020 3.13485 D5 -2.89354 0.00002 0.00080 0.00324 0.00404 -2.88951 D6 -0.79166 0.00014 0.00032 0.00365 0.00396 -0.78770 D7 1.28910 0.00012 0.00043 0.00371 0.00413 1.29324 D8 0.00347 -0.00010 -0.00079 -0.00187 -0.00266 0.00081 D9 3.13552 0.00002 0.00018 0.00034 0.00051 3.13604 D10 -0.00483 0.00004 0.00024 0.00078 0.00102 -0.00381 D11 3.13796 0.00005 0.00020 0.00099 0.00119 3.13916 D12 -0.00244 -0.00008 -0.00076 -0.00149 -0.00226 -0.00469 D13 -3.11418 -0.00006 -0.00049 -0.00095 -0.00144 -3.11562 D14 -0.00068 0.00012 0.00097 0.00212 0.00309 0.00241 D15 -3.13292 -0.00001 0.00003 -0.00006 -0.00003 -3.13294 D16 0.00484 0.00003 0.00034 0.00045 0.00079 0.00563 D17 -3.13790 0.00002 0.00037 0.00025 0.00063 -3.13727 D18 3.11349 -0.00000 0.00004 -0.00016 -0.00013 3.11336 D19 -0.02925 -0.00001 0.00007 -0.00036 -0.00029 -0.02954 D20 1.78139 -0.00000 -0.00062 0.00053 -0.00010 1.78129 D21 -0.33430 -0.00001 -0.00024 -0.00008 -0.00032 -0.33462 D22 -2.41188 -0.00000 -0.00025 -0.00006 -0.00031 -2.41220 D23 -1.32398 0.00002 -0.00029 0.00118 0.00089 -1.32308 D24 2.84352 0.00001 0.00009 0.00058 0.00067 2.84419 D25 0.76594 0.00001 0.00008 0.00059 0.00067 0.76661 D26 0.01001 0.00001 0.00071 -0.00055 0.00016 0.01017 D27 -3.07955 0.00003 0.00043 0.00073 0.00116 -3.07839 D28 -0.00914 -0.00002 0.00015 -0.00042 -0.00027 -0.00941 D29 -3.14054 -0.00001 -0.00020 0.00005 -0.00015 -3.14069 D30 1.13616 -0.00004 0.00130 0.00334 0.00464 1.14080 D31 -0.98114 0.00006 0.00152 0.00438 0.00590 -0.97523 D32 -3.02882 -0.00001 0.00229 0.00205 0.00434 -3.02448 D33 -3.05597 -0.00002 0.00088 0.00413 0.00501 -3.05096 D34 1.10992 0.00008 0.00111 0.00517 0.00627 1.11619 D35 -0.93776 0.00001 0.00187 0.00284 0.00471 -0.93305 D36 -0.96695 -0.00001 0.00086 0.00404 0.00491 -0.96204 D37 -3.08425 0.00009 0.00109 0.00508 0.00617 -3.07807 D38 1.15126 0.00002 0.00186 0.00275 0.00461 1.15586 D39 -0.03790 0.00003 0.00168 -0.00668 -0.00499 -0.04289 D40 -3.12488 0.00001 0.00196 -0.00748 -0.00552 -3.13040 D41 2.00741 -0.00009 0.00163 -0.00793 -0.00630 2.00111 D42 -1.07957 -0.00011 0.00191 -0.00874 -0.00683 -1.08640 D43 -2.18005 -0.00004 0.00097 -0.00589 -0.00492 -2.18497 D44 1.01616 -0.00006 0.00125 -0.00670 -0.00545 1.01070 D45 0.11266 0.00002 0.00120 0.00122 0.00242 0.11508 D46 -3.02494 -0.00001 0.00130 -0.00027 0.00103 -3.02391 D47 -1.93246 0.00018 0.00050 0.00289 0.00339 -1.92907 D48 1.21311 0.00014 0.00060 0.00141 0.00200 1.21512 D49 2.25380 -0.00005 0.00137 0.00034 0.00170 2.25551 D50 -0.88380 -0.00009 0.00146 -0.00114 0.00031 -0.88349 D51 -3.11026 -0.00001 0.00020 -0.00050 -0.00030 -3.11056 D52 -0.02667 0.00000 0.00012 -0.00029 -0.00018 -0.02684 D53 -0.02111 0.00002 -0.00008 0.00032 0.00024 -0.02087 D54 3.06249 0.00004 -0.00017 0.00053 0.00036 3.06285 D55 0.04850 0.00005 -0.00019 0.00212 0.00193 0.05043 D56 -3.12828 -0.00001 0.00002 -0.00010 -0.00008 -3.12836 D57 -3.03948 0.00003 0.00008 0.00135 0.00143 -3.03805 D58 0.06693 -0.00003 0.00030 -0.00087 -0.00058 0.06635 D59 3.13849 0.00002 0.00028 0.00003 0.00030 3.13880 D60 -0.05119 -0.00001 -0.00016 0.00006 -0.00009 -0.05128 D61 0.05268 0.00000 0.00036 -0.00017 0.00019 0.05288 D62 -3.13700 -0.00002 -0.00007 -0.00013 -0.00020 -3.13720 D63 -3.10976 -0.00003 -0.00026 0.00002 -0.00023 -3.10999 D64 0.08176 -0.00000 -0.00008 0.00048 0.00040 0.08216 D65 0.08060 0.00000 0.00018 0.00000 0.00018 0.08078 D66 -3.01106 0.00003 0.00036 0.00045 0.00081 -3.01025 D67 -0.03527 -0.00001 0.00002 -0.00049 -0.00047 -0.03574 D68 3.05398 -0.00004 -0.00017 -0.00097 -0.00113 3.05284 D69 3.06739 -0.00003 -0.00007 -0.00127 -0.00133 3.06606 D70 -0.03823 0.00002 -0.00027 0.00096 0.00069 -0.03755 D71 0.07629 0.00004 0.00033 0.00052 0.00086 0.07715 D72 -3.12426 0.00001 0.00062 -0.00093 -0.00031 -3.12457 D73 -3.06923 0.00008 0.00024 0.00199 0.00223 -3.06700 D74 0.01341 0.00004 0.00052 0.00054 0.00106 0.01447 D75 0.00411 0.00001 -0.00098 0.00125 0.00027 0.00438 D76 3.13492 0.00001 -0.00061 0.00075 0.00014 3.13506 D77 -3.12886 0.00001 -0.00008 0.00041 0.00033 -3.12853 D78 0.00195 0.00000 0.00029 -0.00009 0.00020 0.00215 D79 -3.06102 -0.00002 0.00040 -0.00134 -0.00094 -3.06196 D80 0.08010 -0.00002 0.00034 -0.00112 -0.00077 0.07933 D81 0.09195 -0.00001 0.00000 -0.00080 -0.00080 0.09115 D82 -3.05011 -0.00001 -0.00005 -0.00058 -0.00063 -3.05074 D83 -3.13905 0.00000 -0.00000 0.00016 0.00015 -3.13890 D84 0.00926 -0.00000 0.00002 0.00001 0.00003 0.00929 D85 0.00301 -0.00000 0.00005 -0.00006 -0.00001 0.00300 D86 -3.13187 -0.00001 0.00007 -0.00021 -0.00014 -3.13200 D87 3.13925 -0.00000 -0.00000 -0.00011 -0.00011 3.13915 D88 -0.00097 -0.00000 0.00002 -0.00012 -0.00010 -0.00106 D89 -0.00279 0.00000 -0.00005 0.00011 0.00005 -0.00274 D90 3.14017 0.00000 -0.00003 0.00010 0.00007 3.14024 D91 -0.00106 0.00000 -0.00001 0.00001 0.00000 -0.00106 D92 -3.14050 -0.00000 -0.00000 -0.00007 -0.00008 -3.14058 D93 3.13397 0.00001 -0.00003 0.00015 0.00012 3.13409 D94 -0.00547 0.00000 -0.00002 0.00007 0.00004 -0.00543 D95 -0.00114 -0.00000 -0.00003 -0.00000 -0.00003 -0.00117 D96 3.14126 -0.00000 -0.00001 -0.00012 -0.00013 3.14113 D97 3.13830 0.00000 -0.00004 0.00008 0.00005 3.13835 D98 -0.00248 -0.00000 -0.00002 -0.00003 -0.00005 -0.00254 D99 0.00136 0.00000 0.00003 0.00004 0.00007 0.00143 D100 -3.14110 0.00000 0.00002 -0.00001 0.00001 -3.14109 D101 -3.14104 0.00000 0.00001 0.00016 0.00017 -3.14087 D102 -0.00031 0.00000 -0.00000 0.00011 0.00011 -0.00021 D103 0.00063 -0.00000 0.00001 -0.00010 -0.00008 0.00055 D104 3.14083 -0.00000 -0.00001 -0.00009 -0.00010 3.14074 D105 -3.14010 -0.00000 0.00002 -0.00004 -0.00002 -3.14011 D106 0.00011 -0.00000 0.00000 -0.00003 -0.00003 0.00008 Item Value Threshold Converged? Maximum Force 0.000602 0.000002 NO RMS Force 0.000140 0.000001 NO Maximum Displacement 0.024752 0.000006 NO RMS Displacement 0.005837 0.000004 NO Predicted change in Energy=-9.281844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183457 5.353744 7.721873 2 9 0 -0.337814 7.441230 1.426098 3 9 0 2.936418 10.160809 4.817415 4 8 0 2.696151 5.928516 5.034239 5 1 0 1.748871 5.740505 4.980657 6 7 0 5.190640 6.067890 1.652891 7 7 0 4.921364 8.134414 2.534306 8 7 0 4.743986 7.185873 3.481907 9 7 0 1.868160 7.726941 8.747299 10 7 0 -0.079056 9.143492 15.960376 11 6 0 5.187832 7.413429 1.460043 12 6 0 4.903932 5.963959 2.938239 13 6 0 4.395574 7.541504 4.835058 14 6 0 2.889372 7.319719 5.128965 15 6 0 2.003074 8.105815 4.107880 16 6 0 1.189264 7.407381 3.209879 17 6 0 0.440623 8.125849 2.289015 18 6 0 0.429968 9.521873 2.272610 19 6 0 1.262778 10.212063 3.138732 20 6 0 2.038984 9.498198 4.013188 21 6 0 2.536431 7.842565 6.466907 22 6 0 2.186177 7.121495 7.591527 23 6 0 1.760967 5.502435 9.344347 24 6 0 1.636138 6.849578 9.729196 25 6 0 1.271162 7.319248 11.074734 26 6 0 1.114377 6.428820 12.145889 27 6 0 0.766909 6.893677 13.404708 28 6 0 0.571766 8.266576 13.608843 29 6 0 0.728695 9.166426 12.544616 30 6 0 1.075777 8.691194 11.290746 31 6 0 0.212683 8.750231 14.905743 32 1 0 5.392926 7.876552 0.504074 33 1 0 4.804054 5.052797 3.509950 34 1 0 1.161400 6.324883 3.171636 35 1 0 -0.273552 10.022644 1.607067 36 1 0 2.548114 8.920373 6.592769 37 1 0 1.612642 4.619979 9.952177 38 1 0 1.267655 5.363708 12.010763 39 1 0 0.647970 6.200097 14.229732 40 1 0 0.577515 10.228265 12.705592 41 1 0 1.198553 9.379067 10.461841 42 1 0 4.653525 8.588603 4.977697 43 1 0 4.969542 6.923581 5.529772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.095857 0.000000 3 F 5.666630 5.442218 0.000000 4 O 2.795818 4.950952 4.244649 0.000000 5 H 2.802270 4.458880 4.579957 0.967243 0.000000 6 N 6.810704 5.700991 5.643378 4.204214 4.798643 7 N 6.491464 5.419186 3.641274 4.008393 4.666919 8 N 5.281128 5.487827 3.728421 2.860823 3.647746 9 N 2.604414 7.651662 4.744352 4.207935 4.260019 10 N 9.346340 14.635910 11.588511 11.722555 11.639410 11 C 7.244245 5.525820 4.887628 4.603077 5.198062 12 C 5.536831 5.651974 5.001596 3.044465 3.765078 13 C 4.244226 5.834041 2.998367 2.351477 3.204658 14 C 3.329646 4.913320 2.858509 1.407747 1.953626 15 C 4.546138 3.621241 2.365919 2.465588 2.533979 16 C 5.056079 2.348401 3.635669 2.790347 2.495454 17 C 6.343342 1.348811 4.094248 4.177551 3.827050 18 C 7.081135 2.373846 3.628576 5.066990 4.834435 19 C 6.742113 3.629397 2.371007 4.898599 4.860432 20 C 5.563427 4.071034 1.375218 3.770549 3.891069 21 C 2.809584 5.816537 2.873163 2.396170 2.692183 22 C 1.772551 6.669728 4.182821 2.867576 2.985802 23 C 1.683160 8.417985 6.601155 4.430930 4.370196 24 C 2.562503 8.554997 6.064699 4.900470 4.877641 25 C 3.992137 9.782630 7.071180 6.360213 6.313352 26 C 4.676605 10.864978 8.423426 7.302594 7.226128 27 C 6.055792 12.041898 9.440473 8.643972 8.559130 28 C 6.763028 12.244500 9.298865 9.138017 9.067095 29 C 6.317572 11.301999 8.097683 8.411938 8.366073 30 C 5.010228 10.043502 6.893894 7.028647 6.998347 31 C 8.187067 13.554238 10.544327 10.562968 10.484545 32 H 8.292278 5.820741 5.464172 5.620483 6.154805 33 H 4.969748 6.040352 5.593685 2.744740 3.459778 34 H 4.763651 2.557494 4.535814 2.445784 1.989768 35 H 8.076284 2.588548 4.541952 6.109543 5.814466 36 H 3.758815 6.100076 2.200305 3.376705 3.653664 37 H 2.416298 9.190090 7.669352 5.203112 5.098054 38 H 4.385587 10.905446 8.805749 7.143633 7.056624 39 H 6.739901 12.901365 10.464987 9.424749 9.325696 40 H 7.153842 11.654714 8.233608 9.045779 9.010366 41 H 4.967965 9.368045 5.957419 6.603632 6.601921 42 H 4.908773 6.232479 2.333662 3.303115 4.068008 43 H 3.877108 6.728754 3.888533 2.530615 3.474754 6 7 8 9 10 6 N 0.000000 7 N 2.262725 0.000000 8 N 2.189677 1.352456 0.000000 9 N 8.007618 6.934650 6.023910 0.000000 10 N 15.554200 14.362513 13.520584 7.604389 0.000000 11 C 1.359292 1.320934 2.082478 8.013901 15.523945 12 C 1.321031 2.207790 1.346934 6.787430 14.300896 13 C 3.595811 2.433404 1.441833 4.661313 12.097990 14 C 4.352700 3.394845 2.484010 3.781673 11.377925 15 C 4.510065 3.315625 2.958164 4.656818 12.078646 16 C 4.497717 3.861806 3.571990 5.588026 12.930502 17 C 5.215602 4.487458 4.563494 6.626193 13.719030 18 C 5.914224 4.708095 5.052726 6.871082 13.702452 19 C 5.899999 4.250553 4.625408 6.164279 12.935877 20 C 5.222159 3.514984 3.598074 5.057504 12.138666 21 C 5.776594 4.608517 3.770247 2.379106 9.932731 22 C 6.738269 5.838042 4.841023 1.342948 8.902662 23 C 8.440432 7.955631 6.789740 2.305729 7.772697 24 C 8.858455 8.013111 6.985731 1.337058 6.857954 25 C 10.281017 9.323485 8.350408 2.437123 5.387063 26 C 11.262735 10.477821 9.424000 3.715336 4.831566 27 C 12.583979 11.703186 10.694134 4.857833 3.508385 28 C 13.004345 11.898816 11.005915 5.060281 2.592732 29 C 12.171259 10.901827 10.108306 4.217832 3.510043 30 C 10.802873 9.579863 8.757838 2.833157 4.831527 31 C 14.408785 13.251542 12.388864 6.458650 1.162762 32 H 2.152199 2.100168 3.125004 8.966444 16.445212 33 H 2.151401 3.234501 2.134106 6.572697 13.985409 34 H 4.313630 4.221128 3.697634 5.792521 13.154283 35 H 6.745337 5.604671 6.061186 7.800006 14.381523 36 H 6.286652 4.766672 4.184233 2.555116 9.731591 37 H 9.152959 8.850068 7.632400 3.342190 7.708597 38 H 11.098252 10.527565 9.388639 4.073779 5.630261 39 H 13.372743 12.601050 11.544040 5.820411 3.491027 40 H 12.678795 11.256477 10.568443 4.857001 3.493055 41 H 10.222438 8.846145 8.130170 2.473367 5.649926 42 H 4.206759 2.499637 2.052613 4.765566 11.971819 43 H 3.976342 3.231292 2.076878 4.540534 11.798892 11 12 13 14 15 11 C 0.000000 12 C 2.089647 0.000000 13 C 3.469121 2.518928 0.000000 14 C 4.330437 3.270446 1.550554 0.000000 15 C 4.199181 3.790856 2.563453 1.563996 0.000000 16 C 4.364689 3.994498 3.597169 2.565334 1.398751 17 C 4.871419 5.001639 4.739772 3.835561 2.397901 18 C 5.267169 5.754838 5.119964 4.365422 2.801446 19 C 5.104546 5.598623 4.452394 3.869430 2.433837 20 C 4.558514 4.674857 3.171378 2.591117 1.396061 21 C 5.681793 4.646043 2.491983 1.479197 2.432853 22 C 6.833027 5.511730 3.557522 2.568655 3.624666 23 C 8.806676 7.150486 5.606482 4.727078 5.852930 24 C 9.017281 7.588142 5.660904 4.791008 5.771652 25 C 10.382266 9.013122 6.981755 6.162043 7.049215 26 C 11.478232 9.967830 8.090276 7.292567 8.259036 27 C 12.747146 11.292755 9.328761 8.554197 9.456658 28 C 13.024180 11.744423 9.598257 8.841728 9.609515 29 C 12.075788 10.953122 8.690435 7.941709 8.598107 30 C 10.732400 9.584204 7.349745 6.567924 7.266093 31 C 14.398819 13.152653 10.971613 10.237013 10.964243 32 H 1.081861 3.134053 4.456949 5.288427 4.952886 33 H 3.149918 1.080298 2.848935 3.380259 4.186159 34 H 4.508507 3.767133 3.834974 2.794051 2.180984 35 H 6.054447 6.712025 6.194895 5.451023 3.887329 36 H 5.965221 5.257932 2.898954 2.195740 2.671188 37 H 9.628172 7.863473 6.516512 5.672919 6.816106 38 H 11.440579 9.792523 8.125110 7.335877 8.397354 39 H 13.606891 12.069250 10.203128 9.439354 10.388453 40 H 12.475604 11.502320 9.151041 8.438578 8.969819 41 H 10.040440 9.055240 6.727426 5.961489 6.530025 42 H 3.747053 3.333294 1.087796 2.178345 2.830999 43 H 4.104911 2.764275 1.092655 2.155152 3.495624 16 17 18 19 20 16 C 0.000000 17 C 1.387318 0.000000 18 C 2.434354 1.396161 0.000000 19 C 2.806547 2.397967 1.385677 0.000000 20 C 2.395589 2.722292 2.370464 1.369953 0.000000 21 C 3.551404 4.682675 4.984915 4.279422 3.001551 22 C 4.502710 5.672065 6.094010 5.498332 4.298243 23 C 6.448826 7.642206 8.242384 7.806308 6.668184 24 C 6.558379 7.642933 8.012283 7.408098 6.312704 25 C 7.865775 8.861674 9.112439 8.446808 7.429859 26 C 8.989742 10.024561 10.369042 9.770559 8.741671 27 C 10.216497 11.188536 11.443100 10.800363 9.828650 28 C 10.452653 11.321462 11.406403 10.671721 9.785000 29 C 9.510188 10.312281 10.282494 9.478885 8.637836 30 C 8.182999 9.041803 9.079310 8.294778 7.385248 31 C 11.813136 12.634225 12.658542 11.903874 11.069896 32 H 5.021183 5.270054 5.519579 5.427169 5.117865 33 H 4.324444 5.474839 6.374658 6.268688 5.259320 34 H 1.083532 2.131201 3.400585 3.888641 3.398278 35 H 3.398299 2.138441 1.090257 2.177656 3.378207 36 H 3.947095 4.857478 4.848929 3.905243 2.692087 37 H 7.308039 8.508161 9.187112 8.821385 7.697427 38 H 9.035392 10.140306 10.621849 10.110366 9.036049 39 H 11.098995 12.096787 12.411868 11.810340 10.825441 40 H 9.924726 10.627510 10.457909 9.591384 8.844591 41 H 7.515223 8.303017 8.226458 7.370612 6.504279 42 H 4.064674 5.019133 5.101659 4.185042 2.931462 43 H 4.461666 5.697285 6.161814 5.501934 4.185314 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 3.789092 2.423744 0.000000 24 C 3.526909 2.223986 1.406587 0.000000 25 C 4.806957 3.606811 2.556357 1.471145 0.000000 26 C 6.022604 4.729775 3.020746 2.507923 1.401720 27 C 7.222513 5.988263 4.405705 3.777154 2.421603 28 C 7.419363 6.334479 5.219253 4.265258 2.794332 29 C 6.477582 5.553295 4.973142 3.757369 2.422166 30 C 5.111077 4.169073 3.798176 2.478708 1.402524 31 C 8.799865 7.748885 6.623782 5.695204 4.224302 32 H 6.611815 7.815711 9.847740 10.013542 11.359506 33 H 4.654945 5.271818 6.595661 7.207159 8.651247 34 H 3.879804 4.606538 6.256058 6.595626 7.966164 35 H 6.022191 7.090888 9.188964 8.926603 9.966504 36 H 1.085194 2.089134 4.457924 3.867437 4.927699 37 H 4.835862 3.487004 1.081751 2.240844 2.943263 38 H 6.203940 4.843877 2.715212 2.747569 2.168018 39 H 8.156313 6.876105 5.058902 4.653292 3.405126 40 H 6.960611 6.196247 5.918784 4.625488 3.406350 41 H 4.484446 3.782953 4.073497 2.669562 2.150294 42 H 2.693772 3.882309 6.079388 5.891144 7.086995 43 H 2.764559 3.469456 5.183203 5.362110 6.676913 26 27 28 29 30 26 C 0.000000 27 C 1.386164 0.000000 28 C 2.410810 1.401643 0.000000 29 C 2.793245 2.430351 1.402475 0.000000 30 C 2.418904 2.792007 2.409958 1.385099 0.000000 31 C 3.717364 2.450932 1.429970 2.452429 3.717071 32 H 12.487345 13.740176 13.968918 12.976651 11.647048 33 H 9.491396 10.844059 11.411760 10.731062 9.363695 34 H 8.974978 10.256457 10.632644 9.803793 8.457347 35 H 11.220904 12.249789 12.158987 11.016696 9.867476 36 H 6.253046 7.326848 7.318381 6.228588 4.928620 37 H 2.886615 4.219589 5.268044 5.307756 4.319119 38 H 1.084535 2.129468 3.385965 3.877646 3.409898 39 H 2.147615 1.084373 2.159084 3.412512 3.876367 40 H 3.877792 3.412347 2.159657 1.084560 2.147706 41 H 3.398097 3.876074 3.396192 2.145679 1.084125 42 H 8.280894 9.433614 9.553069 8.543795 7.257093 43 H 7.673337 8.926233 9.295991 8.498422 7.174587 31 32 33 34 35 31 C 0.000000 32 H 15.329916 0.000000 33 H 12.830269 4.166011 0.000000 34 H 12.019636 5.237307 3.873189 0.000000 35 H 13.368255 6.158837 7.355435 4.263848 0.000000 36 H 8.636477 6.801082 5.436100 4.512615 5.833868 37 H 6.599749 10.684684 7.202412 7.006144 10.118665 38 H 4.578473 12.479429 9.212308 8.891868 11.502952 39 H 2.673883 14.619125 11.554353 11.070713 13.220921 40 H 2.675510 13.326507 11.367011 10.318606 11.133007 41 H 4.595176 10.909053 8.946789 7.904208 8.999350 42 H 10.877192 4.589884 3.831300 4.536654 6.139520 43 H 10.671139 5.132742 2.758061 4.518981 7.244435 36 37 38 39 40 36 H 0.000000 37 H 5.536616 0.000000 38 H 6.606368 2.215835 0.000000 39 H 8.326684 4.660991 2.450996 0.000000 40 H 6.554422 6.332902 4.962156 4.307448 0.000000 41 H 4.123279 4.804180 4.304305 4.960443 2.478154 42 H 2.674188 7.052829 8.445595 10.360965 8.889472 43 H 3.313677 6.011076 7.624987 9.741085 9.038984 41 42 43 41 H 0.000000 42 H 6.529739 0.000000 43 H 6.676457 1.782400 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3151420 0.0583521 0.0551615 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5257881926 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.005119 -0.002123 0.001240 Rot= 1.000000 0.000030 0.000009 -0.000177 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.55D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3380 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2335 1582. Error on total polarization charges = 0.01014 SCF Done: E(RAPF) = -1753.54762468 A.U. after 10 cycles NFock= 10 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 -0.000068325 0.000019290 0.000036209 2 9 -0.000010013 -0.000045163 0.000010068 3 9 0.000006833 -0.000051558 -0.000108129 4 8 -0.000153459 -0.000205373 0.000171918 5 1 0.000145086 0.000008379 -0.000014509 6 7 0.000147963 -0.000128561 -0.000030420 7 7 0.000182395 0.000089758 0.000054437 8 7 -0.000022007 -0.000019183 -0.000128477 9 7 -0.000001112 0.000007094 -0.000124098 10 7 -0.000035184 0.000037584 0.000057880 11 6 -0.000241360 0.000002454 0.000103572 12 6 -0.000037744 0.000019883 -0.000052348 13 6 -0.000068765 0.000018130 0.000019517 14 6 -0.000065086 0.000250758 -0.000054606 15 6 -0.000009703 -0.000123480 0.000026130 16 6 0.000058171 0.000105407 -0.000014520 17 6 -0.000016777 -0.000056754 -0.000088786 18 6 0.000007648 0.000095146 0.000027140 19 6 0.000040678 -0.000027974 0.000078727 20 6 -0.000016703 0.000138567 0.000002297 21 6 0.000048991 -0.000137826 0.000015566 22 6 0.000049310 0.000023239 -0.000006428 23 6 0.000048708 0.000043119 -0.000076324 24 6 -0.000025241 -0.000088364 0.000096667 25 6 -0.000008676 0.000029179 0.000021383 26 6 0.000012173 -0.000064727 -0.000028518 27 6 -0.000017597 -0.000024091 0.000091436 28 6 -0.000018094 0.000002887 0.000001864 29 6 -0.000010415 0.000079253 -0.000000268 30 6 0.000019821 -0.000003612 -0.000001550 31 6 0.000074203 -0.000073267 -0.000093213 32 1 -0.000008562 -0.000013003 0.000022460 33 1 0.000008766 0.000037695 0.000007136 34 1 -0.000014609 0.000024303 0.000011631 35 1 -0.000006053 -0.000022534 0.000006632 36 1 -0.000017571 -0.000012416 -0.000008809 37 1 0.000009793 -0.000001785 -0.000016221 38 1 -0.000013136 0.000036544 0.000017444 39 1 0.000006079 0.000004893 -0.000026268 40 1 0.000010547 -0.000021168 -0.000015928 41 1 -0.000005754 0.000001445 0.000020409 42 1 0.000040101 -0.000005868 0.000001937 43 1 -0.000025319 0.000051699 -0.000013044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250758 RMS 0.000068193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185353 RMS 0.000043250 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= -8.05D-06 DEPred=-9.28D-06 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 2.3176D-01 7.5175D-02 Trust test= 8.67D-01 RLast= 2.51D-02 DXMaxT set to 1.38D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00245 0.00801 0.01062 0.01143 0.01179 Eigenvalues --- 0.01296 0.01434 0.01557 0.01659 0.01694 Eigenvalues --- 0.01712 0.01785 0.01820 0.01972 0.02029 Eigenvalues --- 0.02066 0.02067 0.02087 0.02129 0.02136 Eigenvalues --- 0.02144 0.02171 0.02172 0.02198 0.02203 Eigenvalues --- 0.02206 0.02224 0.02250 0.02280 0.02312 Eigenvalues --- 0.02357 0.02444 0.02498 0.02511 0.02983 Eigenvalues --- 0.03584 0.04492 0.05486 0.06778 0.07280 Eigenvalues --- 0.07815 0.08457 0.09408 0.11460 0.12883 Eigenvalues --- 0.15824 0.15988 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16017 0.16038 Eigenvalues --- 0.16110 0.17577 0.20407 0.21959 0.22050 Eigenvalues --- 0.22610 0.22970 0.23472 0.23553 0.23670 Eigenvalues --- 0.23770 0.23989 0.24500 0.24812 0.24968 Eigenvalues --- 0.24998 0.24999 0.25129 0.25606 0.25838 Eigenvalues --- 0.26242 0.27634 0.28114 0.31739 0.33745 Eigenvalues --- 0.34323 0.34363 0.34947 0.35085 0.35294 Eigenvalues --- 0.35355 0.35368 0.35436 0.35500 0.35532 Eigenvalues --- 0.35755 0.35793 0.35853 0.35913 0.37029 Eigenvalues --- 0.39544 0.40960 0.41585 0.41697 0.42352 Eigenvalues --- 0.43269 0.43650 0.44261 0.45378 0.45441 Eigenvalues --- 0.46552 0.46611 0.46700 0.46837 0.48035 Eigenvalues --- 0.48745 0.49576 0.51408 0.51794 0.52126 Eigenvalues --- 0.53380 0.53750 0.54176 0.55604 0.56699 Eigenvalues --- 0.59425 0.63273 1.26266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.03746032D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98193 0.09165 -0.02283 -0.05295 0.00220 Iteration 1 RMS(Cart)= 0.00176550 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34964 -0.00003 0.00011 -0.00001 0.00010 3.34974 R2 3.18071 -0.00007 0.00007 -0.00013 -0.00006 3.18066 R3 2.54888 0.00002 -0.00007 -0.00001 -0.00008 2.54880 R4 2.59879 -0.00008 0.00011 -0.00033 -0.00023 2.59856 R5 1.82782 -0.00014 0.00006 -0.00030 -0.00024 1.82758 R6 2.66026 0.00019 0.00009 0.00054 0.00063 2.66089 R7 2.56869 0.00006 -0.00002 0.00015 0.00013 2.56882 R8 2.49639 -0.00004 -0.00001 -0.00017 -0.00018 2.49620 R9 2.55577 -0.00006 0.00006 -0.00018 -0.00012 2.55565 R10 2.49620 -0.00002 -0.00000 -0.00006 -0.00006 2.49614 R11 2.54534 -0.00000 0.00003 0.00004 0.00007 2.54541 R12 2.72467 0.00003 -0.00007 0.00004 -0.00003 2.72464 R13 2.53780 -0.00003 -0.00000 -0.00010 -0.00011 2.53770 R14 2.52667 0.00012 -0.00009 0.00033 0.00024 2.52691 R15 2.19730 0.00007 -0.00001 0.00007 0.00006 2.19736 R16 2.04442 -0.00003 0.00002 -0.00012 -0.00009 2.04433 R17 2.04147 -0.00003 0.00002 -0.00011 -0.00008 2.04138 R18 2.93012 -0.00000 -0.00000 -0.00007 -0.00007 2.93005 R19 2.05564 0.00000 0.00002 -0.00005 -0.00003 2.05560 R20 2.06482 -0.00005 0.00002 -0.00016 -0.00014 2.06468 R21 2.95552 0.00002 -0.00026 0.00023 -0.00002 2.95550 R22 2.79528 -0.00010 0.00010 -0.00019 -0.00009 2.79518 R23 2.64326 -0.00005 0.00002 -0.00015 -0.00013 2.64312 R24 2.63817 0.00006 -0.00002 0.00023 0.00020 2.63837 R25 2.62165 0.00000 0.00002 -0.00001 0.00001 2.62166 R26 2.04758 -0.00002 0.00002 -0.00007 -0.00005 2.04753 R27 2.63836 0.00007 -0.00001 0.00028 0.00027 2.63863 R28 2.61855 0.00002 -0.00004 -0.00007 -0.00011 2.61844 R29 2.06029 -0.00001 0.00000 -0.00005 -0.00005 2.06024 R30 2.58884 -0.00006 -0.00004 -0.00023 -0.00027 2.58857 R31 2.60987 -0.00005 -0.00010 0.00006 -0.00004 2.60983 R32 2.05072 -0.00001 0.00000 -0.00002 -0.00001 2.05071 R33 2.65806 -0.00002 0.00002 -0.00018 -0.00016 2.65791 R34 2.04421 -0.00001 0.00000 -0.00004 -0.00003 2.04418 R35 2.78006 0.00004 -0.00001 0.00016 0.00015 2.78021 R36 2.64887 0.00003 -0.00002 0.00010 0.00008 2.64895 R37 2.65039 0.00001 0.00002 0.00006 0.00008 2.65047 R38 2.61947 0.00002 -0.00003 0.00002 -0.00000 2.61947 R39 2.04947 -0.00004 0.00003 -0.00014 -0.00011 2.04937 R40 2.64872 0.00001 0.00001 0.00005 0.00006 2.64878 R41 2.04917 -0.00002 0.00002 -0.00008 -0.00006 2.04911 R42 2.65029 0.00003 -0.00001 0.00008 0.00008 2.65037 R43 2.70225 -0.00005 0.00001 -0.00017 -0.00016 2.70209 R44 2.61746 -0.00001 -0.00002 -0.00005 -0.00007 2.61739 R45 2.04952 -0.00002 0.00002 -0.00007 -0.00005 2.04947 R46 2.04870 -0.00002 0.00001 -0.00006 -0.00005 2.04865 A1 1.55396 0.00002 -0.00009 0.00007 -0.00002 1.55394 A2 1.90736 0.00004 -0.00015 0.00037 0.00022 1.90758 A3 1.78797 -0.00011 0.00018 -0.00066 -0.00049 1.78748 A4 1.78592 -0.00010 0.00019 -0.00071 -0.00052 1.78540 A5 1.91545 0.00006 -0.00012 0.00035 0.00024 1.91569 A6 2.11328 -0.00003 0.00003 -0.00025 -0.00022 2.11306 A7 2.25397 -0.00003 0.00009 -0.00010 -0.00001 2.25397 A8 1.95765 -0.00000 -0.00006 0.00012 0.00006 1.95771 A9 2.01012 0.00011 -0.00022 0.00083 0.00061 2.01074 A10 2.15163 -0.00006 0.00010 -0.00041 -0.00031 2.15132 A11 2.12142 -0.00006 0.00011 -0.00043 -0.00032 2.12109 A12 1.92531 0.00004 -0.00003 0.00019 0.00015 1.92546 A13 2.21598 0.00001 0.00001 0.00004 0.00005 2.21603 A14 2.14190 -0.00004 0.00003 -0.00023 -0.00020 2.14170 A15 1.95772 0.00002 0.00001 0.00000 0.00001 1.95773 A16 1.87883 -0.00002 0.00006 0.00001 0.00006 1.87889 A17 1.90739 0.00000 -0.00001 0.00006 0.00005 1.90744 A18 1.92110 0.00003 -0.00004 0.00029 0.00025 1.92135 A19 1.88480 -0.00002 -0.00009 -0.00004 -0.00013 1.88467 A20 1.91392 -0.00002 0.00008 -0.00033 -0.00025 1.91367 A21 1.83582 0.00004 0.00001 -0.00011 -0.00010 1.83572 A22 1.95519 0.00008 0.00006 0.00064 0.00070 1.95589 A23 1.95781 -0.00015 -0.00026 -0.00055 -0.00081 1.95700 A24 1.93353 -0.00009 0.00013 -0.00006 0.00006 1.93360 A25 1.93122 0.00002 0.00008 -0.00019 -0.00011 1.93111 A26 1.85214 0.00009 -0.00002 0.00026 0.00025 1.85239 A27 2.09195 0.00006 0.00019 0.00027 0.00046 2.09241 A28 2.13058 -0.00002 -0.00018 -0.00016 -0.00034 2.13024 A29 2.05944 -0.00005 -0.00001 -0.00013 -0.00014 2.05930 A30 2.07318 0.00007 -0.00006 0.00034 0.00028 2.07346 A31 2.13705 -0.00003 0.00009 -0.00017 -0.00009 2.13696 A32 2.07155 -0.00003 -0.00005 -0.00012 -0.00017 2.07138 A33 2.06375 -0.00003 0.00002 -0.00014 -0.00012 2.06363 A34 2.08932 0.00008 -0.00007 0.00037 0.00030 2.08962 A35 2.12910 -0.00005 0.00006 -0.00028 -0.00022 2.12888 A36 2.07843 -0.00001 -0.00002 -0.00017 -0.00019 2.07824 A37 2.06164 -0.00002 0.00003 -0.00004 -0.00001 2.06163 A38 2.14195 0.00003 -0.00001 0.00021 0.00020 2.14215 A39 2.07141 0.00001 -0.00001 0.00037 0.00036 2.07177 A40 2.04617 -0.00002 -0.00011 0.00010 -0.00001 2.04616 A41 2.08513 -0.00001 0.00007 0.00007 0.00014 2.08527 A42 2.15129 0.00002 0.00005 -0.00022 -0.00017 2.15112 A43 2.23002 -0.00014 -0.00026 0.00010 -0.00016 2.22987 A44 2.04137 0.00007 0.00009 -0.00007 0.00002 2.04139 A45 2.01179 0.00007 0.00016 -0.00003 0.00013 2.01192 A46 1.96705 -0.00000 0.00007 -0.00012 -0.00005 1.96700 A47 2.19070 -0.00008 -0.00014 0.00006 -0.00008 2.19062 A48 2.12408 0.00008 0.00007 0.00009 0.00016 2.12424 A49 1.95048 0.00004 0.00001 0.00011 0.00012 1.95060 A50 2.09901 -0.00003 0.00006 -0.00018 -0.00012 2.09888 A51 2.23367 -0.00000 -0.00007 0.00006 -0.00001 2.23366 A52 1.99559 -0.00005 0.00006 -0.00018 -0.00012 1.99546 A53 2.10044 0.00004 -0.00004 0.00015 0.00011 2.10055 A54 2.18710 0.00001 -0.00002 0.00004 0.00002 2.18712 A55 2.12219 -0.00001 0.00004 -0.00009 -0.00005 2.12213 A56 2.08028 0.00001 -0.00002 0.00006 0.00004 2.08032 A57 2.08072 0.00001 -0.00002 0.00003 0.00001 2.08073 A58 2.10479 -0.00000 0.00001 -0.00001 0.00000 2.10479 A59 2.10929 0.00002 -0.00002 0.00011 0.00009 2.10938 A60 2.06909 -0.00001 0.00001 -0.00010 -0.00009 2.06899 A61 2.08936 -0.00002 0.00003 -0.00012 -0.00009 2.08927 A62 2.09894 -0.00000 0.00001 -0.00005 -0.00004 2.09890 A63 2.09488 0.00003 -0.00004 0.00017 0.00013 2.09501 A64 2.09713 0.00003 -0.00005 0.00019 0.00014 2.09726 A65 2.09248 -0.00003 0.00001 -0.00011 -0.00009 2.09238 A66 2.09358 -0.00001 0.00004 -0.00008 -0.00004 2.09354 A67 2.08843 -0.00002 0.00004 -0.00014 -0.00010 2.08833 A68 2.09434 0.00003 -0.00005 0.00018 0.00014 2.09447 A69 2.10042 -0.00000 0.00001 -0.00005 -0.00004 2.10038 A70 2.10593 0.00001 -0.00001 0.00004 0.00004 2.10597 A71 2.07959 0.00001 -0.00004 0.00010 0.00006 2.07965 A72 2.09766 -0.00002 0.00005 -0.00015 -0.00010 2.09757 A73 3.14155 0.00004 0.00044 0.00009 0.00053 3.14209 A74 3.14186 -0.00004 -0.00006 -0.00152 -0.00158 3.14028 D1 -0.00648 -0.00002 0.00023 -0.00162 -0.00139 -0.00786 D2 3.07967 -0.00000 0.00030 -0.00108 -0.00078 3.07889 D3 0.00118 0.00002 -0.00022 0.00139 0.00118 0.00236 D4 3.13485 0.00001 -0.00010 0.00061 0.00051 3.13536 D5 -2.88951 0.00001 0.00022 0.00139 0.00161 -2.88789 D6 -0.78770 -0.00002 0.00042 0.00160 0.00201 -0.78569 D7 1.29324 0.00004 0.00026 0.00200 0.00225 1.29549 D8 0.00081 0.00009 0.00028 0.00221 0.00249 0.00330 D9 3.13604 -0.00000 -0.00010 0.00007 -0.00003 3.13601 D10 -0.00381 -0.00005 -0.00009 -0.00109 -0.00118 -0.00499 D11 3.13916 -0.00002 -0.00018 -0.00034 -0.00051 3.13864 D12 -0.00469 0.00006 0.00026 0.00150 0.00176 -0.00293 D13 -3.11562 0.00005 0.00021 0.00124 0.00145 -3.11417 D14 0.00241 -0.00010 -0.00034 -0.00233 -0.00267 -0.00026 D15 -3.13294 -0.00001 0.00003 -0.00024 -0.00021 -3.13315 D16 0.00563 -0.00001 -0.00011 -0.00025 -0.00036 0.00528 D17 -3.13727 -0.00003 -0.00003 -0.00096 -0.00099 -3.13826 D18 3.11336 0.00000 -0.00006 0.00004 -0.00002 3.11334 D19 -0.02954 -0.00002 0.00002 -0.00067 -0.00065 -0.03019 D20 1.78129 0.00002 0.00004 0.00038 0.00042 1.78171 D21 -0.33462 -0.00001 0.00005 0.00001 0.00005 -0.33457 D22 -2.41220 0.00002 -0.00008 0.00037 0.00029 -2.41190 D23 -1.32308 0.00001 -0.00001 0.00005 0.00004 -1.32305 D24 2.84419 -0.00003 -0.00001 -0.00032 -0.00033 2.84386 D25 0.76661 0.00000 -0.00013 0.00004 -0.00009 0.76652 D26 0.01017 0.00002 -0.00018 0.00138 0.00120 0.01137 D27 -3.07839 0.00001 -0.00024 0.00086 0.00063 -3.07776 D28 -0.00941 -0.00001 0.00001 -0.00030 -0.00029 -0.00970 D29 -3.14069 -0.00001 0.00006 -0.00063 -0.00057 -3.14126 D30 1.14080 0.00006 -0.00054 0.00025 -0.00029 1.14051 D31 -0.97523 -0.00001 -0.00068 -0.00042 -0.00110 -0.97634 D32 -3.02448 -0.00007 -0.00079 -0.00059 -0.00138 -3.02586 D33 -3.05096 0.00007 -0.00049 0.00046 -0.00003 -3.05099 D34 1.11619 -0.00000 -0.00064 -0.00021 -0.00084 1.11535 D35 -0.93305 -0.00007 -0.00074 -0.00037 -0.00112 -0.93417 D36 -0.96204 0.00006 -0.00047 0.00020 -0.00027 -0.96231 D37 -3.07807 -0.00002 -0.00061 -0.00047 -0.00108 -3.07915 D38 1.15586 -0.00008 -0.00072 -0.00063 -0.00135 1.15451 D39 -0.04289 -0.00002 -0.00058 0.00002 -0.00056 -0.04345 D40 -3.13040 -0.00000 -0.00052 0.00030 -0.00022 -3.13063 D41 2.00111 0.00003 -0.00044 0.00024 -0.00020 2.00091 D42 -1.08640 0.00004 -0.00038 0.00052 0.00014 -1.08626 D43 -2.18497 0.00005 -0.00028 0.00013 -0.00015 -2.18512 D44 1.01070 0.00007 -0.00022 0.00041 0.00019 1.01089 D45 0.11508 -0.00004 -0.00036 -0.00032 -0.00069 0.11440 D46 -3.02391 -0.00004 -0.00025 -0.00037 -0.00062 -3.02453 D47 -1.92907 -0.00002 -0.00028 0.00029 0.00002 -1.92905 D48 1.21512 -0.00001 -0.00016 0.00025 0.00009 1.21521 D49 2.25551 0.00002 -0.00046 0.00032 -0.00014 2.25536 D50 -0.88349 0.00003 -0.00035 0.00027 -0.00008 -0.88356 D51 -3.11056 -0.00001 0.00007 -0.00035 -0.00028 -3.11084 D52 -0.02684 0.00001 -0.00031 0.00050 0.00019 -0.02665 D53 -0.02087 -0.00002 0.00000 -0.00061 -0.00061 -0.02148 D54 3.06285 -0.00000 -0.00037 0.00023 -0.00014 3.06271 D55 0.05043 0.00006 -0.00042 0.00196 0.00155 0.05198 D56 -3.12836 0.00002 -0.00015 0.00068 0.00052 -3.12783 D57 -3.03805 0.00008 -0.00037 0.00223 0.00186 -3.03619 D58 0.06635 0.00003 -0.00010 0.00094 0.00084 0.06719 D59 3.13880 0.00002 -0.00009 0.00077 0.00068 3.13948 D60 -0.05128 -0.00000 0.00014 -0.00030 -0.00016 -0.05144 D61 0.05288 -0.00000 0.00027 -0.00004 0.00023 0.05310 D62 -3.13720 -0.00002 0.00050 -0.00111 -0.00061 -3.13781 D63 -3.10999 -0.00000 0.00005 -0.00017 -0.00012 -3.11011 D64 0.08216 -0.00001 0.00000 -0.00018 -0.00017 0.08199 D65 0.08078 0.00002 -0.00019 0.00094 0.00074 0.08153 D66 -3.01025 0.00001 -0.00024 0.00093 0.00069 -3.00956 D67 -0.03574 -0.00002 0.00009 -0.00064 -0.00054 -0.03628 D68 3.05284 -0.00001 0.00014 -0.00063 -0.00049 3.05235 D69 3.06606 -0.00006 0.00032 -0.00162 -0.00130 3.06476 D70 -0.03755 -0.00001 0.00005 -0.00031 -0.00025 -0.03780 D71 0.07715 -0.00003 -0.00027 -0.00073 -0.00099 0.07615 D72 -3.12457 -0.00001 -0.00019 -0.00015 -0.00034 -3.12491 D73 -3.06700 -0.00004 -0.00038 -0.00068 -0.00106 -3.06806 D74 0.01447 -0.00002 -0.00030 -0.00011 -0.00041 0.01406 D75 0.00438 -0.00001 0.00017 -0.00096 -0.00079 0.00359 D76 3.13506 -0.00001 0.00012 -0.00061 -0.00049 3.13457 D77 -3.12853 -0.00000 0.00004 -0.00010 -0.00005 -3.12858 D78 0.00215 0.00000 -0.00001 0.00025 0.00024 0.00239 D79 -3.06196 -0.00001 -0.00023 -0.00093 -0.00115 -3.06312 D80 0.07933 -0.00001 -0.00020 -0.00098 -0.00118 0.07814 D81 0.09115 -0.00001 -0.00017 -0.00129 -0.00146 0.08969 D82 -3.05074 -0.00002 -0.00015 -0.00134 -0.00149 -3.05224 D83 -3.13890 -0.00000 0.00002 -0.00004 -0.00002 -3.13891 D84 0.00929 -0.00000 0.00003 -0.00016 -0.00013 0.00915 D85 0.00300 0.00000 -0.00000 0.00002 0.00001 0.00301 D86 -3.13200 -0.00000 0.00000 -0.00011 -0.00010 -3.13211 D87 3.13915 0.00000 -0.00002 0.00005 0.00003 3.13918 D88 -0.00106 0.00000 -0.00004 0.00009 0.00006 -0.00100 D89 -0.00274 0.00000 0.00000 -0.00000 0.00000 -0.00274 D90 3.14024 0.00000 -0.00002 0.00004 0.00003 3.14027 D91 -0.00106 -0.00000 0.00000 -0.00003 -0.00003 -0.00109 D92 -3.14058 -0.00000 0.00001 -0.00005 -0.00004 -3.14062 D93 3.13409 0.00000 -0.00000 0.00009 0.00009 3.13418 D94 -0.00543 0.00000 0.00000 0.00007 0.00007 -0.00535 D95 -0.00117 0.00000 -0.00000 0.00003 0.00003 -0.00114 D96 3.14113 0.00000 -0.00001 0.00006 0.00005 3.14118 D97 3.13835 0.00000 -0.00000 0.00005 0.00004 3.13839 D98 -0.00254 0.00000 -0.00001 0.00008 0.00007 -0.00247 D99 0.00143 -0.00000 -0.00000 -0.00002 -0.00002 0.00141 D100 -3.14109 0.00000 0.00000 0.00002 0.00003 -3.14107 D101 -3.14087 -0.00000 0.00000 -0.00004 -0.00004 -3.14091 D102 -0.00021 -0.00000 0.00001 -0.00001 0.00000 -0.00021 D103 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D104 3.14074 -0.00000 0.00002 -0.00004 -0.00003 3.14071 D105 -3.14011 -0.00000 -0.00000 -0.00004 -0.00004 -3.14016 D106 0.00008 -0.00000 0.00001 -0.00008 -0.00007 0.00001 Item Value Threshold Converged? Maximum Force 0.000185 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.008227 0.000006 NO RMS Displacement 0.001766 0.000004 NO Predicted change in Energy=-1.518657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181547 5.354782 7.720606 2 9 0 -0.337740 7.440701 1.424914 3 9 0 2.936552 10.161485 4.815021 4 8 0 2.696437 5.929229 5.035396 5 1 0 1.749545 5.740437 4.980037 6 7 0 5.192731 6.065392 1.655822 7 7 0 4.922097 8.133451 2.534433 8 7 0 4.744354 7.185958 3.482918 9 7 0 1.866738 7.727687 8.746757 10 7 0 -0.078044 9.141984 15.961035 11 6 0 5.187605 7.410732 1.461139 12 6 0 4.905349 5.963332 2.941071 13 6 0 4.394928 7.543293 4.835341 14 6 0 2.888729 7.320996 5.128683 15 6 0 2.002464 8.106325 4.106998 16 6 0 1.189317 7.407798 3.208579 17 6 0 0.440519 8.125845 2.287505 18 6 0 0.429029 9.522010 2.271527 19 6 0 1.261773 10.212174 3.137638 20 6 0 2.038228 9.498801 4.012050 21 6 0 2.535255 7.843863 6.466421 22 6 0 2.184957 7.122633 7.590900 23 6 0 1.760777 5.503106 9.343529 24 6 0 1.635447 6.850018 9.728724 25 6 0 1.271059 7.319247 11.074663 26 6 0 1.113781 6.428259 12.145337 27 6 0 0.766922 6.892613 13.404508 28 6 0 0.572947 8.265594 13.609416 29 6 0 0.730359 9.166050 12.545719 30 6 0 1.076801 8.691261 11.291546 31 6 0 0.214581 8.748705 14.906622 32 1 0 5.392549 7.872610 0.504591 33 1 0 4.806201 5.053099 3.514303 34 1 0 1.161702 6.325316 3.170395 35 1 0 -0.274960 10.022544 1.606347 36 1 0 2.546472 8.921683 6.592168 37 1 0 1.613145 4.620453 9.951209 38 1 0 1.266066 5.363140 12.009605 39 1 0 0.647578 6.198602 14.229069 40 1 0 0.580114 10.227903 12.707290 41 1 0 1.199913 9.379562 10.463081 42 1 0 4.652459 8.590633 4.976820 43 1 0 4.968718 6.926695 5.531262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094618 0.000000 3 F 5.667173 5.442102 0.000000 4 O 2.793824 4.952409 4.244786 0.000000 5 H 2.801085 4.459434 4.580598 0.967115 0.000000 6 N 6.808362 5.703586 5.643479 4.203753 4.797033 7 N 6.490609 5.420039 3.640933 4.008363 4.666110 8 N 5.280074 5.488894 3.727789 2.860685 3.646886 9 N 2.604374 7.651893 4.746201 4.206786 4.260408 10 N 9.346300 14.637643 11.591410 11.721310 11.640143 11 C 7.241840 5.525545 4.886963 4.601748 5.195458 12 C 5.534743 5.654320 5.001234 3.044118 3.763796 13 C 4.244218 5.834354 2.997033 2.351616 3.204572 14 C 3.329289 4.913485 2.858154 1.408082 1.953972 15 C 4.545461 3.621213 2.365903 2.466427 2.534480 16 C 5.055471 2.348285 3.635419 2.791924 2.496400 17 C 6.342598 1.348767 4.094184 4.179138 3.827982 18 C 7.080223 2.374139 3.628492 5.068351 4.835295 19 C 6.741204 3.629453 2.370878 4.899322 4.860945 20 C 5.562987 4.071151 1.375098 3.771249 3.891740 21 C 2.809557 5.816651 2.873940 2.395753 2.692783 22 C 1.772605 6.669674 4.183901 2.866430 2.986077 23 C 1.683130 8.417987 6.602297 4.429114 4.369957 24 C 2.562517 8.555445 6.066562 4.899069 4.877932 25 C 3.992218 9.783692 7.073563 6.358977 6.313957 26 C 4.676614 10.865515 8.425734 7.301033 7.226259 27 C 6.055810 12.042896 9.443099 8.642521 8.559485 28 C 6.763024 12.246300 9.301742 9.136827 9.067910 29 C 6.317707 11.304422 8.100732 8.411148 8.367384 30 C 5.010405 10.045658 6.896782 7.027905 6.999650 31 C 8.186971 13.556267 10.547298 10.561731 10.485366 32 H 8.289804 5.819772 5.463577 5.619069 6.152012 33 H 4.967172 6.043701 5.593126 2.744528 3.458894 34 H 4.763029 2.557169 4.535534 2.447555 1.990590 35 H 8.075060 2.588971 4.541883 6.110876 5.815225 36 H 3.758899 6.100205 2.201709 3.376508 3.654366 37 H 2.416177 9.190074 7.670389 5.201118 5.097600 38 H 4.385623 10.905234 8.807762 7.141849 7.056270 39 H 6.739821 12.901939 10.467480 9.423057 9.325709 40 H 7.153944 11.657742 8.236815 9.045185 9.011957 41 H 4.968262 9.370807 5.960529 6.603343 6.603719 42 H 4.909633 6.232212 2.331971 3.303411 4.068236 43 H 3.877171 6.729397 3.886717 2.530628 3.474785 6 7 8 9 10 6 N 0.000000 7 N 2.263198 0.000000 8 N 2.189746 1.352391 0.000000 9 N 8.006672 6.934899 6.023466 0.000000 10 N 15.552671 14.362875 13.519798 7.604487 0.000000 11 C 1.359363 1.320901 2.081967 8.013042 15.523250 12 C 1.320935 2.207952 1.346972 6.786169 14.298863 13 C 3.595833 2.433181 1.441816 4.661000 12.097287 14 C 4.352669 3.394820 2.483973 3.781576 11.377942 15 C 4.511260 3.316316 2.958803 4.657161 12.079705 16 C 4.498936 3.861954 3.572502 5.588618 12.932082 17 C 5.218046 4.488382 4.564581 6.626807 13.721037 18 C 5.917782 4.710082 5.054368 6.871332 13.704166 19 C 5.902881 4.252401 4.626616 6.164485 12.937539 20 C 5.224078 3.516281 3.598936 5.058034 12.140188 21 C 5.776417 4.608840 3.770179 2.379148 9.932882 22 C 6.737181 5.837941 4.840459 1.342892 8.902702 23 C 8.437731 7.954649 6.788261 2.305672 7.772649 24 C 8.856729 8.012933 6.984859 1.337183 6.857905 25 C 10.279407 9.323547 8.349618 2.437376 5.386936 26 C 11.260525 10.477615 9.422986 3.715616 4.831594 27 C 12.581880 11.703149 10.693174 4.858147 3.508485 28 C 13.002757 11.899067 11.005099 5.060503 2.592675 29 C 12.170319 10.902420 10.107783 4.218099 3.509769 30 C 10.802001 9.580421 8.757371 2.833448 4.831247 31 C 14.407145 13.251804 12.387979 6.458796 1.162791 32 H 2.152045 2.099910 3.124433 8.965804 16.445070 33 H 2.151301 3.234524 2.133986 6.570573 13.981987 34 H 4.314010 4.220707 3.697806 5.793059 13.155648 35 H 6.749603 5.607087 6.063107 7.799916 14.383018 36 H 6.287177 4.767611 4.184598 2.555370 9.732023 37 H 9.149575 8.848666 7.630535 3.342143 7.708591 38 H 11.095615 10.527111 9.387521 4.074072 5.630283 39 H 13.370216 12.600780 11.542885 5.820670 3.491379 40 H 12.678236 11.257289 10.568035 4.857191 3.492742 41 H 10.222236 8.847084 8.130045 2.473685 5.649523 42 H 4.206871 2.499395 2.052633 4.766271 11.972244 43 H 3.976312 3.231009 2.076841 4.539083 11.796503 11 12 13 14 15 11 C 0.000000 12 C 2.089219 0.000000 13 C 3.468595 2.518942 0.000000 14 C 4.329407 3.270422 1.550516 0.000000 15 C 4.198755 3.791905 2.563469 1.563984 0.000000 16 C 4.363469 3.995865 3.597313 2.565607 1.398680 17 C 4.871252 5.003830 4.740062 3.835858 2.398043 18 C 5.268611 5.757596 5.120236 4.365538 2.801574 19 C 5.105965 5.600620 4.452166 3.869128 2.433697 20 C 4.559140 4.676208 3.171097 2.590956 1.396168 21 C 5.681146 4.645626 2.491816 1.479147 2.433028 22 C 6.831755 5.510483 3.557251 2.568493 3.624710 23 C 8.804219 7.147840 5.605789 4.726725 5.852898 24 C 9.015830 7.586218 5.660438 4.790920 5.772072 25 C 10.381115 9.011209 6.981252 6.162104 7.050021 26 C 11.476645 9.965473 8.089825 7.292520 8.259573 27 C 12.745782 11.290424 9.328260 8.554230 9.457450 28 C 13.023306 11.742389 9.597585 8.841828 9.610662 29 C 12.075433 10.951584 8.689783 7.941989 8.599609 30 C 10.731979 9.582787 7.349175 6.568225 7.267511 31 C 14.397992 13.150514 10.970826 10.237065 10.965448 32 H 1.081811 3.133551 4.456354 5.287307 4.952235 33 H 3.149506 1.080254 2.848746 3.380278 4.187411 34 H 4.506393 3.768091 3.835266 2.794440 2.180848 35 H 6.056589 6.715229 6.195236 5.451068 3.887392 36 H 5.965402 5.258009 2.898826 2.195706 2.671483 37 H 9.625161 7.860278 6.515628 5.672460 6.815987 38 H 11.438586 9.789940 8.124833 7.335757 8.397532 39 H 13.605188 12.066601 10.202595 9.439256 10.389006 40 H 12.475630 11.501011 9.150274 8.438903 8.971577 41 H 10.040565 9.054365 6.726921 5.962012 6.531846 42 H 3.746807 3.333308 1.087778 2.178482 2.830833 43 H 4.104645 2.764267 1.092581 2.154970 3.495528 16 17 18 19 20 16 C 0.000000 17 C 1.387323 0.000000 18 C 2.434336 1.396304 0.000000 19 C 2.806209 2.397906 1.385618 0.000000 20 C 2.395519 2.722451 2.370544 1.369810 0.000000 21 C 3.551794 4.683030 4.984927 4.279188 3.001632 22 C 4.503039 5.672345 6.093933 5.498098 4.298357 23 C 6.449189 7.642599 8.242472 7.806242 6.668375 24 C 6.559150 7.643777 8.012788 7.408518 6.313371 25 C 7.867007 8.863100 9.113527 8.447809 7.430983 26 C 8.990598 10.025564 10.369778 9.771313 8.742607 27 C 10.217672 11.189958 11.444263 10.801527 9.829888 28 C 10.454336 11.323547 11.408199 10.673415 9.786586 29 C 9.512322 10.314891 10.284771 9.480968 8.639719 30 C 8.185004 9.044186 9.081326 8.296602 7.386983 31 C 11.814921 12.636500 12.660553 11.905769 11.071587 32 H 5.019438 5.269299 5.520789 5.428609 5.118421 33 H 4.326653 5.477771 6.377718 6.270638 5.260579 34 H 1.083507 2.131080 3.400532 3.888284 3.398189 35 H 3.398257 2.138540 1.090230 2.177696 3.378247 36 H 3.947454 4.857831 4.848907 3.905073 2.692283 37 H 7.308351 8.508536 9.187214 8.821313 7.697570 38 H 9.035739 10.140675 10.622005 10.110635 9.036637 39 H 11.099858 12.097855 12.412720 11.811259 10.826481 40 H 9.927217 10.630619 10.460701 9.593912 8.846744 41 H 7.517697 8.305934 8.228980 7.372868 6.506366 42 H 4.064373 5.018853 5.101316 4.184344 2.930827 43 H 4.462083 5.697763 6.162005 5.501386 4.184675 21 22 23 24 25 21 C 0.000000 22 C 1.381063 0.000000 23 C 3.789025 2.423737 0.000000 24 C 3.527039 2.224089 1.406504 0.000000 25 C 4.807214 3.607002 2.556367 1.471225 0.000000 26 C 6.022840 4.729954 3.020702 2.507994 1.401763 27 C 7.222806 5.988470 4.405681 3.777239 2.421642 28 C 7.419628 6.334624 5.219202 4.265270 2.794263 29 C 6.477938 5.553524 4.973222 3.757479 2.422198 30 C 5.111458 4.169338 3.798279 2.478845 1.402568 31 C 8.800072 7.748954 6.623642 5.695130 4.224146 32 H 6.611231 7.814531 9.845361 10.012299 11.358666 33 H 4.654090 5.269965 6.592191 7.204278 8.648219 34 H 3.880260 4.606911 6.256398 6.596320 7.967265 35 H 6.021983 7.090525 9.188772 8.926790 9.967296 36 H 1.085189 2.089196 4.458023 3.867783 4.928208 37 H 4.835743 3.486966 1.081733 2.240749 2.943240 38 H 6.204169 4.844082 2.715196 2.747665 2.168062 39 H 8.156526 6.876238 5.058797 4.653314 3.405121 40 H 6.960939 6.196424 5.918831 4.625547 3.406341 41 H 4.484953 3.783314 4.073680 2.669749 2.150347 42 H 2.694277 3.882912 6.079704 5.891748 7.087593 43 H 2.763596 3.468404 5.181782 5.360528 6.675033 26 27 28 29 30 26 C 0.000000 27 C 1.386163 0.000000 28 C 2.410773 1.401674 0.000000 29 C 2.793352 2.430509 1.402516 0.000000 30 C 2.418988 2.792090 2.409892 1.385062 0.000000 31 C 3.717220 2.450817 1.429884 2.452360 3.716921 32 H 12.486031 13.739166 13.968515 12.976816 11.647071 33 H 9.487875 10.840468 11.408412 10.728248 9.361097 34 H 8.975661 10.257424 10.634118 9.805739 8.459196 35 H 11.221310 12.250657 12.160570 11.018806 9.869278 36 H 6.253595 7.327476 7.318949 6.229185 4.929217 37 H 2.886473 4.219489 5.267974 5.307848 4.319218 38 H 1.084478 2.129363 3.385859 3.877695 3.409958 39 H 2.147563 1.084340 2.159165 3.412663 3.876419 40 H 3.877871 3.412502 2.159754 1.084532 2.147626 41 H 3.398174 3.876130 3.396090 2.145564 1.084098 42 H 8.281651 9.434331 9.553522 8.544132 7.257494 43 H 7.671699 8.924363 9.293655 8.495940 7.172279 31 32 33 34 35 31 C 0.000000 32 H 15.329625 0.000000 33 H 12.826746 4.165551 0.000000 34 H 12.021185 5.234567 3.875459 0.000000 35 H 13.370102 6.160904 7.358932 4.263770 0.000000 36 H 8.637001 6.801419 5.435583 4.513008 5.833591 37 H 6.599589 10.681713 7.198371 7.006412 10.118510 38 H 4.578250 12.477606 9.208629 8.892037 11.502721 39 H 2.673871 14.617741 11.550434 11.071344 13.221449 40 H 2.675575 13.327145 11.364392 10.320891 11.135720 41 H 4.594988 10.909657 8.944781 7.906526 9.001690 42 H 10.877533 4.589567 3.831024 4.536542 6.139211 43 H 10.668595 5.132427 2.757697 4.519814 7.244681 36 37 38 39 40 36 H 0.000000 37 H 5.536681 0.000000 38 H 6.606912 2.215637 0.000000 39 H 8.327258 4.660790 2.450825 0.000000 40 H 6.554959 6.332980 4.962177 4.307624 0.000000 41 H 4.123935 4.804362 4.304387 4.960468 2.477964 42 H 2.674719 7.052964 8.446564 10.361708 8.889590 43 H 3.312518 6.009538 7.623862 9.739313 9.036216 41 42 43 41 H 0.000000 42 H 6.530049 0.000000 43 H 6.674076 1.782167 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150836 0.0583504 0.0551600 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5085942287 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.001244 0.000509 -0.000480 Rot= 1.000000 -0.000007 0.000004 0.000042 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37403883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2339. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3379 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2339. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2839 1264. Error on total polarization charges = 0.01014 SCF Done: E(RAPF) = -1753.54762558 A.U. after 9 cycles NFock= 9 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 0.000058653 0.000023932 0.000065821 2 9 0.000000509 -0.000019538 -0.000029299 3 9 -0.000009639 -0.000005622 -0.000017104 4 8 -0.000031381 0.000003441 0.000028749 5 1 0.000012616 0.000014942 -0.000033973 6 7 -0.000133560 0.000068790 -0.000066795 7 7 -0.000143568 -0.000125276 -0.000089997 8 7 0.000055158 -0.000040185 0.000079032 9 7 0.000032423 0.000010186 0.000005308 10 7 0.000037522 0.000002192 0.000021820 11 6 0.000222461 0.000100874 -0.000113707 12 6 0.000000298 0.000014300 0.000129359 13 6 -0.000028006 -0.000036557 0.000034631 14 6 -0.000060578 0.000069536 -0.000001265 15 6 0.000052365 -0.000078526 0.000036394 16 6 0.000028541 0.000035895 0.000016072 17 6 -0.000030696 0.000045349 0.000003228 18 6 0.000003345 -0.000049442 0.000004383 19 6 -0.000007691 0.000052309 0.000031410 20 6 0.000041073 -0.000000114 -0.000037780 21 6 -0.000007720 -0.000052258 -0.000010100 22 6 -0.000050244 -0.000027809 -0.000021431 23 6 -0.000043549 -0.000003417 -0.000087415 24 6 0.000014504 0.000014549 0.000065319 25 6 0.000003962 0.000024641 -0.000007757 26 6 0.000002192 -0.000009327 -0.000045723 27 6 -0.000003773 0.000031726 0.000036143 28 6 0.000039464 -0.000025382 -0.000003898 29 6 -0.000005891 0.000017202 0.000030485 30 6 0.000020650 -0.000051711 -0.000028014 31 6 -0.000068934 0.000003357 -0.000020450 32 1 0.000001661 0.000000987 -0.000023881 33 1 -0.000002043 0.000006585 0.000021337 34 1 -0.000013052 -0.000009909 0.000021541 35 1 -0.000010127 -0.000004945 -0.000003753 36 1 -0.000002348 -0.000002284 0.000010365 37 1 0.000000025 -0.000011335 -0.000005482 38 1 -0.000005290 0.000000869 0.000000678 39 1 0.000003125 0.000002315 -0.000002456 40 1 0.000005957 -0.000006696 0.000000776 41 1 0.000001236 0.000005083 -0.000002644 42 1 0.000014484 0.000003708 -0.000006243 43 1 0.000005868 0.000007566 0.000016315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222461 RMS 0.000045473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143155 RMS 0.000028407 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= -9.00D-07 DEPred=-1.52D-06 R= 5.93D-01 TightC=F SS= 1.41D+00 RLast= 8.93D-03 DXNew= 2.3176D-01 2.6776D-02 Trust test= 5.93D-01 RLast= 8.93D-03 DXMaxT set to 1.38D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00245 0.00743 0.00981 0.01143 0.01179 Eigenvalues --- 0.01270 0.01450 0.01556 0.01674 0.01708 Eigenvalues --- 0.01778 0.01785 0.01841 0.01982 0.02033 Eigenvalues --- 0.02065 0.02067 0.02073 0.02129 0.02136 Eigenvalues --- 0.02140 0.02171 0.02172 0.02194 0.02202 Eigenvalues --- 0.02206 0.02207 0.02266 0.02293 0.02316 Eigenvalues --- 0.02363 0.02456 0.02499 0.02513 0.03248 Eigenvalues --- 0.04278 0.04497 0.05470 0.06756 0.07442 Eigenvalues --- 0.07775 0.08464 0.09388 0.11568 0.12910 Eigenvalues --- 0.15844 0.15919 0.15996 0.15997 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16011 0.16051 Eigenvalues --- 0.16222 0.17633 0.20160 0.22036 0.22055 Eigenvalues --- 0.22788 0.22949 0.23297 0.23563 0.23655 Eigenvalues --- 0.23799 0.23984 0.24564 0.24860 0.24942 Eigenvalues --- 0.24998 0.25047 0.25152 0.25617 0.25843 Eigenvalues --- 0.27306 0.27842 0.29577 0.32334 0.33809 Eigenvalues --- 0.34311 0.34514 0.34941 0.35070 0.35268 Eigenvalues --- 0.35346 0.35365 0.35438 0.35515 0.35574 Eigenvalues --- 0.35741 0.35794 0.35857 0.35978 0.37416 Eigenvalues --- 0.39860 0.40869 0.41245 0.41606 0.42351 Eigenvalues --- 0.43362 0.43515 0.44256 0.45352 0.45550 Eigenvalues --- 0.46428 0.46591 0.46664 0.46730 0.48143 Eigenvalues --- 0.48750 0.49179 0.51247 0.51860 0.52449 Eigenvalues --- 0.53164 0.53741 0.54174 0.55607 0.56767 Eigenvalues --- 0.59860 0.66119 1.26186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.28715218D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94725 0.11739 -0.02561 -0.01279 -0.03249 RFO-DIIS coefs: 0.00626 Iteration 1 RMS(Cart)= 0.00148232 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34974 -0.00003 0.00008 -0.00009 -0.00001 3.34972 R2 3.18066 -0.00005 0.00005 -0.00019 -0.00014 3.18052 R3 2.54880 0.00003 -0.00005 0.00006 0.00001 2.54881 R4 2.59856 -0.00002 0.00003 -0.00003 -0.00001 2.59855 R5 1.82758 -0.00001 0.00002 -0.00010 -0.00008 1.82750 R6 2.66089 -0.00002 0.00007 0.00010 0.00017 2.66106 R7 2.56882 -0.00000 0.00000 0.00004 0.00004 2.56886 R8 2.49620 0.00014 -0.00003 0.00010 0.00007 2.49627 R9 2.55565 0.00009 0.00002 0.00004 0.00005 2.55570 R10 2.49614 0.00000 -0.00001 -0.00001 -0.00001 2.49613 R11 2.54541 -0.00008 0.00003 -0.00008 -0.00005 2.54535 R12 2.72464 0.00005 -0.00005 0.00010 0.00005 2.72469 R13 2.53770 0.00001 -0.00002 0.00002 0.00000 2.53770 R14 2.52691 0.00001 -0.00003 0.00007 0.00004 2.52695 R15 2.19736 0.00001 -0.00000 0.00002 0.00002 2.19738 R16 2.04433 0.00002 0.00000 0.00001 0.00001 2.04434 R17 2.04138 0.00001 0.00001 -0.00002 -0.00001 2.04137 R18 2.93005 0.00001 -0.00001 0.00002 0.00002 2.93007 R19 2.05560 0.00001 -0.00001 0.00001 -0.00001 2.05560 R20 2.06468 0.00001 0.00000 -0.00002 -0.00002 2.06466 R21 2.95550 -0.00007 -0.00003 -0.00027 -0.00030 2.95520 R22 2.79518 -0.00002 0.00007 -0.00010 -0.00003 2.79516 R23 2.64312 -0.00003 -0.00000 -0.00007 -0.00007 2.64305 R24 2.63837 0.00002 0.00007 -0.00000 0.00006 2.63844 R25 2.62166 0.00001 0.00000 0.00001 0.00002 2.62168 R26 2.04753 0.00001 0.00002 -0.00001 0.00001 2.04754 R27 2.63863 -0.00003 0.00003 -0.00001 0.00002 2.63865 R28 2.61844 0.00004 -0.00006 0.00011 0.00005 2.61849 R29 2.06024 0.00001 -0.00000 0.00000 -0.00000 2.06023 R30 2.58857 0.00002 -0.00005 0.00001 -0.00005 2.58852 R31 2.60983 -0.00001 -0.00004 -0.00002 -0.00006 2.60977 R32 2.05071 -0.00000 -0.00001 0.00002 0.00001 2.05072 R33 2.65791 0.00002 -0.00002 0.00004 0.00002 2.65793 R34 2.04418 0.00001 -0.00000 0.00001 0.00000 2.04418 R35 2.78021 -0.00003 0.00001 -0.00001 -0.00000 2.78021 R36 2.64895 -0.00001 -0.00000 0.00000 0.00000 2.64895 R37 2.65047 -0.00003 0.00003 -0.00005 -0.00002 2.65045 R38 2.61947 0.00003 -0.00003 0.00007 0.00004 2.61951 R39 2.04937 -0.00000 0.00001 -0.00004 -0.00003 2.04933 R40 2.64878 -0.00002 0.00002 -0.00003 -0.00001 2.64877 R41 2.04911 -0.00000 0.00001 -0.00003 -0.00002 2.04908 R42 2.65037 -0.00000 0.00000 0.00001 0.00002 2.65039 R43 2.70209 0.00001 -0.00001 -0.00002 -0.00003 2.70206 R44 2.61739 0.00003 -0.00002 0.00004 0.00001 2.61740 R45 2.04947 -0.00001 0.00001 -0.00003 -0.00002 2.04944 R46 2.04865 0.00001 -0.00000 -0.00000 -0.00000 2.04864 A1 1.55394 0.00001 -0.00006 0.00006 0.00000 1.55395 A2 1.90758 -0.00002 -0.00004 0.00001 -0.00003 1.90755 A3 1.78748 0.00008 0.00005 0.00002 0.00006 1.78754 A4 1.78540 0.00013 0.00004 0.00011 0.00014 1.78554 A5 1.91569 -0.00006 -0.00002 -0.00006 -0.00009 1.91560 A6 2.11306 0.00006 -0.00002 0.00010 0.00008 2.11313 A7 2.25397 -0.00000 0.00004 -0.00005 -0.00000 2.25396 A8 1.95771 -0.00001 -0.00004 0.00007 0.00003 1.95774 A9 2.01074 -0.00013 -0.00004 -0.00010 -0.00014 2.01059 A10 2.15132 0.00006 0.00003 0.00002 0.00005 2.15137 A11 2.12109 0.00008 0.00002 0.00009 0.00010 2.12120 A12 1.92546 -0.00001 -0.00001 0.00003 0.00002 1.92548 A13 2.21603 0.00003 -0.00000 0.00010 0.00010 2.21613 A14 2.14170 -0.00002 0.00002 -0.00014 -0.00012 2.14158 A15 1.95773 0.00000 -0.00003 0.00005 0.00002 1.95775 A16 1.87889 -0.00002 0.00007 -0.00015 -0.00008 1.87882 A17 1.90744 0.00001 -0.00003 0.00013 0.00010 1.90753 A18 1.92135 0.00001 -0.00000 0.00009 0.00009 1.92144 A19 1.88467 -0.00000 -0.00004 0.00002 -0.00002 1.88465 A20 1.91367 -0.00001 0.00003 -0.00014 -0.00011 1.91356 A21 1.83572 0.00003 -0.00009 0.00008 -0.00001 1.83571 A22 1.95589 -0.00003 -0.00008 0.00015 0.00007 1.95597 A23 1.95700 -0.00002 -0.00013 -0.00026 -0.00039 1.95662 A24 1.93360 -0.00002 0.00016 -0.00005 0.00011 1.93371 A25 1.93111 -0.00001 0.00009 -0.00007 0.00001 1.93112 A26 1.85239 0.00005 0.00005 0.00015 0.00020 1.85259 A27 2.09241 -0.00005 -0.00002 0.00017 0.00015 2.09256 A28 2.13024 0.00006 0.00004 -0.00007 -0.00004 2.13021 A29 2.05930 -0.00001 -0.00001 -0.00009 -0.00011 2.05920 A30 2.07346 0.00003 0.00000 0.00010 0.00010 2.07356 A31 2.13696 -0.00002 0.00001 -0.00003 -0.00002 2.13694 A32 2.07138 -0.00000 -0.00002 -0.00005 -0.00007 2.07131 A33 2.06363 -0.00000 0.00000 -0.00004 -0.00004 2.06360 A34 2.08962 0.00002 -0.00002 0.00013 0.00011 2.08973 A35 2.12888 -0.00001 0.00002 -0.00010 -0.00008 2.12881 A36 2.07824 0.00001 -0.00005 0.00009 0.00004 2.07828 A37 2.06163 -0.00002 0.00004 -0.00014 -0.00010 2.06153 A38 2.14215 0.00000 0.00001 0.00005 0.00006 2.14221 A39 2.07177 -0.00002 0.00008 -0.00016 -0.00008 2.07168 A40 2.04616 0.00000 0.00007 -0.00016 -0.00010 2.04607 A41 2.08527 -0.00001 -0.00004 0.00006 0.00002 2.08529 A42 2.15112 0.00000 -0.00003 0.00012 0.00009 2.15121 A43 2.22987 -0.00002 -0.00009 -0.00003 -0.00012 2.22975 A44 2.04139 0.00002 0.00005 -0.00001 0.00004 2.04144 A45 2.01192 -0.00000 0.00004 0.00004 0.00008 2.01200 A46 1.96700 0.00001 0.00005 -0.00006 -0.00001 1.96698 A47 2.19062 -0.00001 -0.00006 -0.00002 -0.00007 2.19055 A48 2.12424 0.00000 0.00000 0.00007 0.00007 2.12431 A49 1.95060 0.00001 0.00001 0.00007 0.00007 1.95067 A50 2.09888 -0.00002 0.00002 -0.00009 -0.00007 2.09882 A51 2.23366 0.00000 -0.00003 0.00003 0.00000 2.23367 A52 1.99546 -0.00002 0.00004 -0.00013 -0.00008 1.99538 A53 2.10055 -0.00001 -0.00003 0.00006 0.00003 2.10058 A54 2.18712 0.00002 -0.00002 0.00007 0.00005 2.18717 A55 2.12213 0.00000 0.00000 0.00001 0.00001 2.12215 A56 2.08032 -0.00001 0.00000 -0.00002 -0.00002 2.08030 A57 2.08073 0.00000 -0.00000 0.00001 0.00000 2.08074 A58 2.10479 -0.00000 0.00000 -0.00000 -0.00000 2.10479 A59 2.10938 0.00000 -0.00000 0.00004 0.00004 2.10942 A60 2.06899 -0.00000 0.00000 -0.00003 -0.00003 2.06896 A61 2.08927 0.00000 0.00001 -0.00003 -0.00002 2.08926 A62 2.09890 -0.00000 -0.00000 -0.00001 -0.00001 2.09889 A63 2.09501 -0.00000 -0.00001 0.00003 0.00003 2.09504 A64 2.09726 -0.00000 -0.00001 0.00003 0.00002 2.09729 A65 2.09238 0.00000 0.00001 -0.00002 -0.00002 2.09237 A66 2.09354 -0.00000 0.00000 -0.00001 -0.00001 2.09353 A67 2.08833 -0.00000 0.00001 -0.00003 -0.00003 2.08831 A68 2.09447 0.00000 -0.00001 0.00004 0.00003 2.09450 A69 2.10038 0.00000 0.00000 -0.00001 -0.00000 2.10038 A70 2.10597 0.00000 -0.00000 0.00002 0.00002 2.10598 A71 2.07965 0.00000 -0.00001 0.00003 0.00001 2.07966 A72 2.09757 -0.00000 0.00001 -0.00004 -0.00003 2.09754 A73 3.14209 -0.00001 -0.00029 0.00017 -0.00013 3.14196 A74 3.14028 0.00007 0.00011 0.00188 0.00199 3.14227 D1 -0.00786 0.00004 0.00026 0.00101 0.00127 -0.00659 D2 3.07889 0.00003 0.00016 0.00088 0.00103 3.07993 D3 0.00236 -0.00004 -0.00026 -0.00104 -0.00130 0.00106 D4 3.13536 -0.00001 -0.00011 -0.00021 -0.00032 3.13504 D5 -2.88789 0.00003 0.00024 0.00122 0.00147 -2.88643 D6 -0.78569 0.00001 0.00034 0.00130 0.00164 -0.78405 D7 1.29549 0.00003 0.00026 0.00141 0.00167 1.29716 D8 0.00330 -0.00009 -0.00015 -0.00132 -0.00147 0.00183 D9 3.13601 0.00000 -0.00002 0.00011 0.00009 3.13611 D10 -0.00499 0.00005 0.00008 0.00071 0.00079 -0.00420 D11 3.13864 0.00003 0.00002 0.00051 0.00054 3.13918 D12 -0.00293 -0.00005 -0.00009 -0.00081 -0.00089 -0.00383 D13 -3.11417 -0.00004 -0.00005 -0.00049 -0.00054 -3.11472 D14 -0.00026 0.00009 0.00015 0.00134 0.00149 0.00122 D15 -3.13315 -0.00000 0.00002 -0.00007 -0.00004 -3.13319 D16 0.00528 0.00000 0.00000 0.00005 0.00005 0.00533 D17 -3.13826 0.00002 0.00006 0.00024 0.00029 -3.13796 D18 3.11334 -0.00001 -0.00004 -0.00030 -0.00033 3.11301 D19 -0.03019 0.00001 0.00002 -0.00011 -0.00009 -0.03028 D20 1.78171 -0.00001 0.00004 -0.00030 -0.00026 1.78144 D21 -0.33457 -0.00001 0.00001 -0.00035 -0.00034 -0.33490 D22 -2.41190 -0.00000 -0.00005 -0.00016 -0.00022 -2.41212 D23 -1.32305 0.00001 0.00008 0.00008 0.00016 -1.32289 D24 2.84386 0.00000 0.00006 0.00003 0.00009 2.84395 D25 0.76652 0.00001 -0.00001 0.00022 0.00021 0.76673 D26 0.01137 -0.00003 -0.00019 -0.00068 -0.00087 0.01050 D27 -3.07776 -0.00002 -0.00008 -0.00055 -0.00064 -3.07840 D28 -0.00970 0.00000 -0.00001 -0.00013 -0.00014 -0.00984 D29 -3.14126 0.00001 0.00006 0.00012 0.00018 -3.14107 D30 1.14051 0.00000 0.00002 0.00004 0.00007 1.14058 D31 -0.97634 0.00003 0.00008 -0.00016 -0.00008 -0.97641 D32 -3.02586 -0.00001 -0.00013 -0.00026 -0.00040 -3.02626 D33 -3.05099 -0.00001 0.00009 -0.00005 0.00004 -3.05095 D34 1.11535 0.00002 0.00015 -0.00025 -0.00010 1.11525 D35 -0.93417 -0.00002 -0.00006 -0.00036 -0.00042 -0.93459 D36 -0.96231 -0.00001 0.00011 -0.00016 -0.00005 -0.96236 D37 -3.07915 0.00002 0.00017 -0.00036 -0.00019 -3.07934 D38 1.15451 -0.00003 -0.00005 -0.00046 -0.00051 1.15400 D39 -0.04345 0.00001 -0.00074 0.00118 0.00044 -0.04301 D40 -3.13063 0.00001 -0.00079 0.00101 0.00022 -3.13041 D41 2.00091 0.00002 -0.00079 0.00134 0.00055 2.00146 D42 -1.08626 0.00001 -0.00085 0.00117 0.00033 -1.08594 D43 -2.18512 0.00003 -0.00057 0.00132 0.00075 -2.18437 D44 1.01089 0.00003 -0.00063 0.00115 0.00052 1.01141 D45 0.11440 0.00002 -0.00004 -0.00010 -0.00014 0.11426 D46 -3.02453 0.00001 -0.00011 -0.00010 -0.00021 -3.02474 D47 -1.92905 -0.00000 0.00009 0.00001 0.00010 -1.92895 D48 1.21521 -0.00000 0.00003 0.00001 0.00004 1.21524 D49 2.25536 -0.00001 -0.00018 0.00002 -0.00016 2.25521 D50 -0.88356 -0.00001 -0.00024 0.00002 -0.00022 -0.88379 D51 -3.11084 -0.00001 0.00000 -0.00033 -0.00033 -3.11117 D52 -0.02665 0.00000 -0.00016 0.00010 -0.00006 -0.02672 D53 -0.02148 -0.00000 0.00006 -0.00017 -0.00011 -0.02159 D54 3.06271 0.00001 -0.00011 0.00026 0.00016 3.06286 D55 0.05198 0.00000 -0.00010 0.00037 0.00027 0.05224 D56 -3.12783 0.00002 -0.00010 0.00077 0.00067 -3.12717 D57 -3.03619 0.00000 -0.00016 0.00020 0.00004 -3.03615 D58 0.06719 0.00002 -0.00016 0.00060 0.00044 0.06763 D59 3.13948 -0.00001 -0.00008 -0.00002 -0.00009 3.13938 D60 -0.05144 -0.00000 0.00008 -0.00028 -0.00020 -0.05164 D61 0.05310 -0.00002 0.00009 -0.00044 -0.00035 0.05275 D62 -3.13781 -0.00001 0.00024 -0.00070 -0.00046 -3.13828 D63 -3.11011 0.00001 0.00003 0.00008 0.00011 -3.11000 D64 0.08199 0.00001 0.00005 0.00009 0.00013 0.08213 D65 0.08153 0.00001 -0.00013 0.00035 0.00022 0.08175 D66 -3.00956 0.00000 -0.00011 0.00036 0.00025 -3.00931 D67 -0.03628 0.00000 0.00003 0.00005 0.00008 -0.03620 D68 3.05235 0.00001 0.00002 0.00004 0.00005 3.05240 D69 3.06476 -0.00000 0.00011 -0.00013 -0.00002 3.06474 D70 -0.03780 -0.00002 0.00011 -0.00054 -0.00043 -0.03822 D71 0.07615 0.00001 -0.00002 -0.00018 -0.00021 0.07595 D72 -3.12491 -0.00001 -0.00014 -0.00033 -0.00047 -3.12537 D73 -3.06806 0.00001 0.00004 -0.00018 -0.00014 -3.06820 D74 0.01406 -0.00001 -0.00007 -0.00033 -0.00040 0.01366 D75 0.00359 0.00003 0.00022 0.00091 0.00113 0.00472 D76 3.13457 0.00002 0.00014 0.00065 0.00079 3.13536 D77 -3.12858 -0.00000 0.00005 0.00000 0.00006 -3.12853 D78 0.00239 -0.00001 -0.00003 -0.00026 -0.00029 0.00210 D79 -3.06312 -0.00002 -0.00014 -0.00121 -0.00134 -3.06446 D80 0.07814 -0.00002 -0.00011 -0.00123 -0.00134 0.07681 D81 0.08969 -0.00001 -0.00006 -0.00093 -0.00098 0.08870 D82 -3.05224 -0.00001 -0.00003 -0.00095 -0.00098 -3.05321 D83 -3.13891 -0.00000 0.00002 -0.00005 -0.00003 -3.13895 D84 0.00915 -0.00000 0.00002 -0.00013 -0.00011 0.00904 D85 0.00301 -0.00000 -0.00001 -0.00003 -0.00004 0.00297 D86 -3.13211 -0.00000 -0.00001 -0.00010 -0.00011 -3.13222 D87 3.13918 0.00000 -0.00002 0.00003 0.00001 3.13919 D88 -0.00100 0.00000 -0.00003 0.00005 0.00002 -0.00099 D89 -0.00274 0.00000 0.00001 0.00001 0.00002 -0.00272 D90 3.14027 0.00000 -0.00000 0.00002 0.00002 3.14029 D91 -0.00109 0.00000 0.00000 0.00005 0.00005 -0.00103 D92 -3.14062 -0.00000 -0.00000 -0.00002 -0.00002 -3.14064 D93 3.13418 0.00000 0.00001 0.00012 0.00013 3.13431 D94 -0.00535 0.00000 0.00000 0.00005 0.00005 -0.00530 D95 -0.00114 -0.00000 -0.00000 -0.00005 -0.00005 -0.00119 D96 3.14118 -0.00000 -0.00001 -0.00009 -0.00010 3.14108 D97 3.13839 0.00000 0.00000 0.00002 0.00003 3.13842 D98 -0.00247 -0.00000 -0.00001 -0.00002 -0.00003 -0.00250 D99 0.00141 0.00000 0.00000 0.00002 0.00003 0.00144 D100 -3.14107 0.00000 -0.00000 0.00003 0.00003 -3.14103 D101 -3.14091 0.00000 0.00002 0.00007 0.00009 -3.14083 D102 -0.00021 0.00000 0.00001 0.00008 0.00009 -0.00012 D103 0.00055 -0.00000 -0.00001 -0.00001 -0.00001 0.00053 D104 3.14071 -0.00000 0.00000 -0.00002 -0.00002 3.14069 D105 -3.14016 -0.00000 -0.00000 -0.00002 -0.00002 -3.14018 D106 0.00001 -0.00000 0.00001 -0.00003 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000143 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.007384 0.000006 NO RMS Displacement 0.001482 0.000004 NO Predicted change in Energy=-6.405466D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182234 5.355467 7.720293 2 9 0 -0.338788 7.438982 1.426005 3 9 0 2.936666 10.161831 4.813278 4 8 0 2.697089 5.929777 5.036128 5 1 0 1.750364 5.740760 4.979450 6 7 0 5.193189 6.065157 1.656464 7 7 0 4.922041 8.133498 2.534022 8 7 0 4.744771 7.186481 3.483111 9 7 0 1.867288 7.728167 8.746832 10 7 0 -0.076376 9.141225 15.961675 11 6 0 5.188684 7.410443 1.461244 12 6 0 4.906035 5.963664 2.941845 13 6 0 4.395090 7.544368 4.835351 14 6 0 2.888925 7.321749 5.128676 15 6 0 2.002448 8.106254 4.106784 16 6 0 1.188995 7.407277 3.209049 17 6 0 0.439645 8.124740 2.287957 18 6 0 0.427781 9.520904 2.271532 19 6 0 1.260838 10.211635 3.136935 20 6 0 2.038021 9.498714 4.011031 21 6 0 2.535276 7.844658 6.466335 22 6 0 2.185241 7.123325 7.590791 23 6 0 1.759929 5.503469 9.342772 24 6 0 1.635461 6.850311 9.728532 25 6 0 1.271029 7.319279 11.074548 26 6 0 1.111645 6.427881 12.144570 27 6 0 0.764818 6.892033 13.403851 28 6 0 0.572951 8.265196 13.609466 29 6 0 0.732474 9.166067 12.546424 30 6 0 1.078882 8.691463 11.292163 31 6 0 0.214510 8.748075 14.906723 32 1 0 5.393558 7.871885 0.504467 33 1 0 4.807007 5.053751 3.515593 34 1 0 1.161320 6.324770 3.171512 35 1 0 -0.276775 10.020940 1.606577 36 1 0 2.546183 8.922494 6.592013 37 1 0 1.611721 4.620655 9.950079 38 1 0 1.262158 5.362599 12.008282 39 1 0 0.643824 6.197705 14.227889 40 1 0 0.583891 10.228056 12.708545 41 1 0 1.203598 9.380083 10.464206 42 1 0 4.652373 8.591838 4.976294 43 1 0 4.968987 6.928374 5.531702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093281 0.000000 3 F 5.667543 5.442070 0.000000 4 O 2.792785 4.952498 4.244684 0.000000 5 H 2.801282 4.458193 4.580480 0.967072 0.000000 6 N 6.807315 5.704672 5.642704 4.203686 4.795885 7 N 6.490100 5.420920 3.640172 4.008408 4.665281 8 N 5.279481 5.489810 3.727103 2.860799 3.646315 9 N 2.604358 7.651465 4.747541 4.206198 4.261060 10 N 9.346318 14.637356 11.593396 11.720626 11.640851 11 C 7.241364 5.527659 4.886497 4.602197 5.194965 12 C 5.533766 5.655307 5.000529 3.044111 3.762948 13 C 4.243926 5.834754 2.996432 2.351685 3.204425 14 C 3.328987 4.913415 2.857941 1.408173 1.954000 15 C 4.544954 3.621217 2.365860 2.466427 2.533901 16 C 5.054480 2.348270 3.635309 2.792055 2.495342 17 C 6.341590 1.348771 4.094154 4.179277 3.826941 18 C 7.079405 2.374225 3.628466 5.068427 4.834412 19 C 6.740809 3.629557 2.370866 4.899394 4.860372 20 C 5.562906 4.071127 1.375095 3.771274 3.891375 21 C 2.809470 5.816334 2.874544 2.395505 2.693196 22 C 1.772598 6.668953 4.184703 2.865806 2.986587 23 C 1.683058 8.415819 6.603133 4.428000 4.369780 24 C 2.562527 8.554305 6.067868 4.898274 4.878328 25 C 3.992227 9.782648 7.075165 6.358213 6.314405 26 C 4.676587 10.863412 8.427392 7.300116 7.226275 27 C 6.055819 12.041009 9.444917 8.641666 8.559630 28 C 6.763038 12.245432 9.303618 9.136097 9.068421 29 C 6.317754 11.304607 8.102565 8.410578 8.368269 30 C 5.010440 10.045873 6.898500 7.027337 7.000563 31 C 8.186971 13.555427 10.549241 10.560996 10.485873 32 H 8.289337 5.822065 5.463152 5.619492 6.151425 33 H 4.965881 6.044412 5.592374 2.744304 3.458024 34 H 4.761641 2.557066 4.535448 2.447734 1.989141 35 H 8.074088 2.589008 4.541914 6.110917 5.814251 36 H 3.758877 6.100123 2.202801 3.376374 3.654739 37 H 2.416067 9.187344 7.671170 5.199878 5.097157 38 H 4.385595 10.902247 8.809353 7.140844 7.055908 39 H 6.739798 12.899400 10.469304 9.422110 9.325602 40 H 7.153984 11.658729 8.238640 9.044711 9.013068 41 H 4.968332 9.372081 5.962185 6.602966 6.605011 42 H 4.909706 6.232601 2.331331 3.303526 4.068207 43 H 3.876849 6.729781 3.886092 2.530674 3.474902 6 7 8 9 10 6 N 0.000000 7 N 2.263109 0.000000 8 N 2.189768 1.352418 0.000000 9 N 8.006281 6.935043 6.023296 0.000000 10 N 15.552157 14.363201 13.519580 7.604507 0.000000 11 C 1.359384 1.320894 2.082105 8.013265 15.523497 12 C 1.320970 2.207885 1.346943 6.785671 14.298157 13 C 3.595880 2.433284 1.441844 4.660820 12.097068 14 C 4.352575 3.394809 2.484018 3.781531 11.377934 15 C 4.511205 3.316374 2.958933 4.657389 12.080196 16 C 4.499486 3.862471 3.573150 5.588390 12.932023 17 C 5.218893 4.489153 4.565395 6.626651 13.721155 18 C 5.918582 4.710857 5.055083 6.871362 13.704684 19 C 5.903258 4.252830 4.627006 6.164929 12.938620 20 C 5.223829 3.516097 3.598836 5.058834 12.141514 21 C 5.776330 4.609030 3.770238 2.379169 9.932940 22 C 6.736743 5.837931 4.840270 1.342893 8.902727 23 C 8.436948 7.954563 6.788036 2.305634 7.772720 24 C 8.856194 8.013061 6.984705 1.337202 6.857897 25 C 10.278933 9.323810 8.349517 2.437412 5.386929 26 C 11.260149 10.478115 9.423161 3.715692 4.831554 27 C 12.581546 11.703714 10.693354 4.858229 3.508410 28 C 13.002347 11.899470 11.005034 5.060525 2.592671 29 C 12.169833 10.902608 10.107469 4.218086 3.509814 30 C 10.801467 9.580513 8.756998 2.833413 4.831279 31 C 14.406757 13.252255 12.387928 6.458803 1.162801 32 H 2.152094 2.099968 3.124584 8.966149 16.445568 33 H 2.151381 3.234433 2.133885 6.569651 13.980696 34 H 4.314944 4.221482 3.698752 5.792419 13.154946 35 H 6.750646 5.608054 6.063948 7.799812 14.383425 36 H 6.287341 4.768071 4.184830 2.555496 9.732226 37 H 9.148636 8.848513 7.630278 3.342118 7.708730 38 H 11.095348 10.527784 9.387954 4.074206 5.630187 39 H 13.369930 12.601467 11.543210 5.820753 3.491277 40 H 12.677691 11.257337 10.567532 4.857131 3.492851 41 H 10.221638 8.846955 8.129421 2.473597 5.649562 42 H 4.206884 2.499498 2.052599 4.766506 11.972530 43 H 3.976541 3.231194 2.076925 4.538421 11.795623 11 12 13 14 15 11 C 0.000000 12 C 2.089315 0.000000 13 C 3.468764 2.518939 0.000000 14 C 4.329759 3.270375 1.550526 0.000000 15 C 4.199420 3.791911 2.563447 1.563827 0.000000 16 C 4.364899 3.996473 3.597596 2.565549 1.398643 17 C 4.873094 5.004643 4.740421 3.835811 2.398088 18 C 5.270372 5.758302 5.120489 4.365408 2.801600 19 C 5.107112 5.600962 4.452243 3.868998 2.433767 20 C 4.559492 4.676029 3.170922 2.590820 1.396202 21 C 5.681554 4.645500 2.491825 1.479133 2.433068 22 C 6.831870 5.510012 3.557128 2.568376 3.624620 23 C 8.804055 7.147141 5.605905 4.726455 5.852254 24 C 9.015941 7.585639 5.660431 4.790835 5.772012 25 C 10.381327 9.010651 6.981260 6.162061 7.050110 26 C 11.476983 9.965092 8.090256 7.292496 8.259327 27 C 12.746184 11.290045 9.328644 8.554240 9.457353 28 C 13.023628 11.741840 9.597574 8.841812 9.610916 29 C 12.075646 10.950887 8.689379 7.941963 8.600207 30 C 10.732122 9.582056 7.348706 6.568177 7.268089 31 C 14.398353 13.149968 10.970810 10.237046 10.965735 32 H 1.081816 3.133655 4.456542 5.287641 4.952902 33 H 3.149607 1.080248 2.848616 3.380072 4.187223 34 H 4.508144 3.769090 3.835760 2.794473 2.180807 35 H 6.058635 6.716096 6.195540 5.450915 3.887405 36 H 5.966062 5.258070 2.898887 2.195726 2.671752 37 H 9.624858 7.859486 6.515802 5.672132 6.815143 38 H 11.439025 9.789760 8.125658 7.335777 8.396985 39 H 13.605650 12.066317 10.203199 9.439260 10.388705 40 H 12.475770 11.500191 9.149568 8.438852 8.972438 41 H 10.040603 9.053501 6.726030 5.961959 6.532811 42 H 3.746852 3.333261 1.087775 2.178554 2.830890 43 H 4.104788 2.764415 1.092571 2.154955 3.495447 16 17 18 19 20 16 C 0.000000 17 C 1.387332 0.000000 18 C 2.434298 1.396312 0.000000 19 C 2.806205 2.397968 1.385646 0.000000 20 C 2.395440 2.722424 2.370490 1.369786 0.000000 21 C 3.551575 4.682836 4.984748 4.279215 3.001946 22 C 4.502532 5.671858 6.093568 5.498092 4.298701 23 C 6.447713 7.640982 8.241167 7.805660 6.668341 24 C 6.558445 7.643055 8.012329 7.408643 6.313946 25 C 7.866419 8.862513 9.113250 8.448167 7.431789 26 C 8.989368 10.024157 10.368768 9.771210 8.743149 27 C 10.216624 11.188762 11.443474 10.801637 9.830611 28 C 10.453909 11.323165 11.408183 10.674068 9.787643 29 C 9.512535 10.315341 10.285532 9.482134 8.641067 30 C 8.185230 9.044640 9.082053 8.297697 7.388267 31 C 11.814522 12.636158 12.660601 11.906499 11.072703 32 H 5.020854 5.271246 5.522747 5.429889 5.118808 33 H 4.327015 5.478313 6.378148 6.270763 5.260270 34 H 1.083511 2.131050 3.400488 3.888292 3.398135 35 H 3.398182 2.138484 1.090229 2.177754 3.378224 36 H 3.947441 4.857861 4.848947 3.905325 2.692903 37 H 7.306534 8.506496 9.185546 8.820494 7.697369 38 H 9.033968 10.138573 10.620358 10.110092 9.036893 39 H 11.098428 12.096161 12.411479 11.811080 10.827033 40 H 9.927909 10.631717 10.462107 9.595533 8.848344 41 H 7.518609 8.307259 8.230531 7.374528 6.507980 42 H 4.064643 5.019204 5.101577 4.184435 2.930698 43 H 4.462332 5.698080 6.162182 5.501371 4.184454 21 22 23 24 25 21 C 0.000000 22 C 1.381031 0.000000 23 C 3.788960 2.423687 0.000000 24 C 3.527084 2.224125 1.406515 0.000000 25 C 4.807283 3.607041 2.556411 1.471224 0.000000 26 C 6.022984 4.730027 3.020743 2.508002 1.401764 27 C 7.222960 5.988553 4.405760 3.777265 2.421661 28 C 7.419696 6.334651 5.219266 4.265264 2.794259 29 C 6.477939 5.553524 4.973296 3.757476 2.422206 30 C 5.111436 4.169322 3.798323 2.478823 1.402557 31 C 8.800129 7.748965 6.623695 5.695109 4.224128 32 H 6.611686 7.814706 9.845216 10.012506 11.359016 33 H 4.653687 5.269159 6.591126 7.203260 8.647171 34 H 3.879907 4.606097 6.254384 6.595113 7.966120 35 H 6.021718 7.090029 9.187188 8.926124 9.966802 36 H 1.085193 2.089221 4.458093 3.867959 4.928431 37 H 4.835662 3.486907 1.081734 2.240762 2.943310 38 H 6.204404 4.844220 2.715247 2.747709 2.168072 39 H 8.156701 6.876323 5.058856 4.653327 3.405125 40 H 6.960868 6.196377 5.918886 4.625520 3.406331 41 H 4.484849 3.783265 4.073727 2.669732 2.150343 42 H 2.694550 3.883151 6.080327 5.892235 7.088130 43 H 2.763343 3.468010 5.181955 5.360212 6.674642 26 27 28 29 30 26 C 0.000000 27 C 1.386187 0.000000 28 C 2.410775 1.401666 0.000000 29 C 2.793370 2.430526 1.402524 0.000000 30 C 2.418982 2.792098 2.409889 1.385070 0.000000 31 C 3.717208 2.450786 1.429869 2.452349 3.716906 32 H 12.486470 13.739704 13.969036 12.977263 11.647426 33 H 9.487001 10.839568 11.407318 10.727016 9.359856 34 H 8.973789 10.255719 10.633077 9.805399 8.458901 35 H 11.219942 12.249517 12.160347 11.019512 9.869949 36 H 6.253950 7.327836 7.319176 6.229276 4.929276 37 H 2.886510 4.219591 5.268096 5.307999 4.319327 38 H 1.084461 2.129349 3.385833 3.877696 3.409949 39 H 2.147569 1.084329 2.159164 3.412676 3.876415 40 H 3.877876 3.412512 2.159768 1.084519 2.147620 41 H 3.398172 3.876137 3.396078 2.145552 1.084096 42 H 8.282732 9.435366 9.554058 8.544133 7.257407 43 H 7.672002 8.924522 9.293142 8.494800 7.171074 31 32 33 34 35 31 C 0.000000 32 H 15.330206 0.000000 33 H 12.825635 4.165669 0.000000 34 H 12.020151 5.236271 3.876199 0.000000 35 H 13.369946 6.163259 7.359494 4.263662 0.000000 36 H 8.637217 6.802172 5.435334 4.512853 5.833545 37 H 6.599706 10.681403 7.197224 7.003988 10.116498 38 H 4.578206 12.478091 9.207992 8.889570 11.500606 39 H 2.673857 14.618316 11.549633 11.069211 13.219764 40 H 2.675588 13.327564 11.363033 10.321050 11.137206 41 H 4.594963 10.909942 8.943430 7.906966 9.003322 42 H 10.878072 4.589655 3.830878 4.536991 6.139530 43 H 10.668054 5.132599 2.757743 4.520306 7.244901 36 37 38 39 40 36 H 0.000000 37 H 5.536754 0.000000 38 H 6.607386 2.215599 0.000000 39 H 8.327668 4.660855 2.450794 0.000000 40 H 6.554926 6.333129 4.962165 4.307636 0.000000 41 H 4.123809 4.804482 4.304390 4.960462 2.477933 42 H 2.675054 7.053679 8.448100 10.363028 8.889176 43 H 3.312212 6.009896 7.624849 9.739845 9.034603 41 42 43 41 H 0.000000 42 H 6.529361 0.000000 43 H 6.672228 1.782088 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150508 0.0583495 0.0551629 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5189860201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.001632 -0.001075 0.000667 Rot= 1.000000 0.000020 -0.000016 -0.000067 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= 37403883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3055. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2813 118. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3211 994. Error on total polarization charges = 0.01014 SCF Done: E(RAPF) = -1753.54762611 A.U. after 8 cycles NFock= 8 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 -0.000043481 0.000014369 0.000017971 2 9 -0.000000347 -0.000005729 -0.000025038 3 9 -0.000011937 -0.000002197 -0.000007978 4 8 0.000026515 0.000037646 -0.000017450 5 1 -0.000022049 0.000006628 -0.000020398 6 7 0.000033943 0.000053669 -0.000013802 7 7 0.000026733 -0.000056218 -0.000022776 8 7 0.000004350 -0.000024307 0.000024631 9 7 -0.000010455 0.000009878 0.000018783 10 7 -0.000028050 -0.000008436 -0.000017974 11 6 -0.000027580 0.000037609 -0.000090378 12 6 -0.000039833 0.000004610 0.000076565 13 6 -0.000024655 -0.000018266 0.000016456 14 6 -0.000046931 -0.000014659 0.000011660 15 6 0.000038359 -0.000025181 0.000023064 16 6 0.000011665 0.000002550 0.000008160 17 6 -0.000018807 0.000050475 0.000024511 18 6 0.000001845 -0.000060781 -0.000004637 19 6 -0.000016334 0.000047096 -0.000005617 20 6 0.000036407 -0.000016527 0.000007829 21 6 0.000009833 0.000003410 -0.000016156 22 6 0.000025216 -0.000038677 0.000014225 23 6 0.000056263 -0.000012988 -0.000024276 24 6 -0.000042356 0.000030149 0.000019040 25 6 0.000004364 0.000015161 -0.000014016 26 6 0.000004499 0.000007432 -0.000023406 27 6 -0.000006061 0.000026691 0.000003342 28 6 -0.000021376 -0.000019053 -0.000025017 29 6 -0.000006422 -0.000005775 0.000020728 30 6 0.000021404 -0.000033391 -0.000015987 31 6 0.000061250 0.000020441 0.000047307 32 1 0.000005464 0.000001966 -0.000015081 33 1 -0.000005364 -0.000006018 0.000008563 34 1 -0.000010893 -0.000011588 0.000004739 35 1 -0.000008011 0.000004340 -0.000003111 36 1 -0.000000787 0.000002561 0.000011722 37 1 0.000002488 -0.000010312 0.000000074 38 1 -0.000000921 -0.000008045 -0.000002443 39 1 -0.000000076 -0.000001390 0.000003748 40 1 0.000001447 0.000000385 0.000003566 41 1 0.000002646 0.000004253 -0.000004423 42 1 0.000003205 0.000006304 -0.000001512 43 1 0.000014834 -0.000008086 0.000004795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090378 RMS 0.000024479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079439 RMS 0.000016808 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= -5.28D-07 DEPred=-6.41D-07 R= 8.25D-01 Trust test= 8.25D-01 RLast= 6.07D-03 DXMaxT set to 1.38D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00577 0.00891 0.01143 0.01179 Eigenvalues --- 0.01274 0.01456 0.01556 0.01670 0.01709 Eigenvalues --- 0.01785 0.01820 0.01888 0.02021 0.02028 Eigenvalues --- 0.02064 0.02067 0.02124 0.02126 0.02135 Eigenvalues --- 0.02146 0.02171 0.02172 0.02188 0.02203 Eigenvalues --- 0.02206 0.02234 0.02285 0.02296 0.02339 Eigenvalues --- 0.02432 0.02450 0.02503 0.02521 0.03512 Eigenvalues --- 0.04472 0.05457 0.06072 0.06758 0.07446 Eigenvalues --- 0.07870 0.08465 0.09373 0.11818 0.12890 Eigenvalues --- 0.15806 0.15886 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16024 0.16058 Eigenvalues --- 0.16259 0.17680 0.20250 0.22033 0.22143 Eigenvalues --- 0.22826 0.22963 0.23228 0.23567 0.23706 Eigenvalues --- 0.23841 0.24005 0.24561 0.24835 0.24942 Eigenvalues --- 0.25002 0.25113 0.25149 0.25632 0.25842 Eigenvalues --- 0.27180 0.27878 0.29947 0.32300 0.33523 Eigenvalues --- 0.34265 0.34444 0.34952 0.35089 0.35298 Eigenvalues --- 0.35349 0.35367 0.35440 0.35519 0.35634 Eigenvalues --- 0.35781 0.35814 0.35901 0.36280 0.37567 Eigenvalues --- 0.39722 0.41050 0.41556 0.41985 0.42351 Eigenvalues --- 0.43271 0.43684 0.44229 0.45337 0.45606 Eigenvalues --- 0.46306 0.46580 0.46670 0.46772 0.47934 Eigenvalues --- 0.48732 0.49445 0.51366 0.51865 0.52433 Eigenvalues --- 0.53556 0.53743 0.54195 0.55698 0.56733 Eigenvalues --- 0.59726 0.65536 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.45845045D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27427 0.01864 -0.21047 -0.08722 -0.00149 RFO-DIIS coefs: 0.01018 -0.00391 Iteration 1 RMS(Cart)= 0.00123907 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34972 -0.00001 0.00007 -0.00011 -0.00004 3.34969 R2 3.18052 -0.00002 -0.00002 -0.00011 -0.00013 3.18039 R3 2.54881 0.00002 -0.00005 0.00008 0.00003 2.54883 R4 2.59855 -0.00001 -0.00012 0.00013 0.00001 2.59856 R5 1.82750 0.00002 -0.00011 0.00008 -0.00003 1.82747 R6 2.66106 -0.00004 0.00030 -0.00024 0.00006 2.66112 R7 2.56886 -0.00001 0.00007 -0.00004 0.00002 2.56889 R8 2.49627 0.00008 -0.00008 0.00016 0.00009 2.49636 R9 2.55570 0.00005 -0.00004 0.00010 0.00006 2.55576 R10 2.49613 0.00000 -0.00003 0.00002 -0.00001 2.49612 R11 2.54535 -0.00004 0.00003 -0.00009 -0.00006 2.54529 R12 2.72469 0.00002 -0.00001 0.00007 0.00005 2.72474 R13 2.53770 0.00001 -0.00006 0.00008 0.00002 2.53772 R14 2.52695 -0.00002 0.00012 -0.00013 -0.00001 2.52693 R15 2.19738 -0.00001 0.00003 -0.00002 0.00001 2.19738 R16 2.04434 0.00001 -0.00004 0.00006 0.00002 2.04436 R17 2.04137 0.00001 -0.00004 0.00004 0.00001 2.04138 R18 2.93007 0.00000 -0.00003 0.00007 0.00003 2.93010 R19 2.05560 0.00001 -0.00003 0.00003 -0.00000 2.05560 R20 2.06466 0.00002 -0.00005 0.00007 0.00001 2.06467 R21 2.95520 -0.00004 -0.00003 -0.00025 -0.00028 2.95493 R22 2.79516 0.00001 -0.00000 0.00003 0.00003 2.79518 R23 2.64305 0.00000 -0.00008 0.00004 -0.00003 2.64302 R24 2.63844 0.00001 0.00014 -0.00006 0.00008 2.63852 R25 2.62168 0.00001 0.00001 0.00001 0.00002 2.62169 R26 2.04754 0.00001 -0.00001 0.00004 0.00003 2.04757 R27 2.63865 -0.00004 0.00013 -0.00018 -0.00005 2.63860 R28 2.61849 0.00002 -0.00007 0.00014 0.00007 2.61856 R29 2.06023 0.00001 -0.00002 0.00004 0.00001 2.06025 R30 2.58852 0.00004 -0.00014 0.00016 0.00002 2.58854 R31 2.60977 0.00002 0.00000 -0.00003 -0.00003 2.60975 R32 2.05072 0.00000 -0.00001 0.00002 0.00001 2.05073 R33 2.65793 0.00003 -0.00009 0.00015 0.00006 2.65799 R34 2.04418 0.00001 -0.00001 0.00003 0.00001 2.04420 R35 2.78021 -0.00003 0.00006 -0.00011 -0.00004 2.78017 R36 2.64895 -0.00001 0.00003 -0.00005 -0.00002 2.64893 R37 2.65045 -0.00002 0.00004 -0.00007 -0.00004 2.65041 R38 2.61951 0.00002 0.00000 0.00004 0.00004 2.61956 R39 2.04933 0.00001 -0.00005 0.00004 -0.00001 2.04933 R40 2.64877 -0.00002 0.00003 -0.00005 -0.00003 2.64874 R41 2.04908 0.00000 -0.00003 0.00002 -0.00001 2.04908 R42 2.65039 -0.00001 0.00003 -0.00004 -0.00000 2.65038 R43 2.70206 0.00002 -0.00007 0.00009 0.00001 2.70208 R44 2.61740 0.00002 -0.00003 0.00006 0.00003 2.61743 R45 2.04944 0.00000 -0.00002 0.00001 -0.00001 2.04943 R46 2.04864 0.00001 -0.00002 0.00003 0.00001 2.04865 A1 1.55395 0.00000 -0.00000 0.00000 0.00000 1.55395 A2 1.90755 -0.00002 0.00008 -0.00015 -0.00007 1.90747 A3 1.78754 0.00005 -0.00020 0.00031 0.00011 1.78765 A4 1.78554 0.00006 -0.00021 0.00037 0.00016 1.78570 A5 1.91560 -0.00003 0.00009 -0.00016 -0.00007 1.91553 A6 2.11313 0.00003 -0.00010 0.00019 0.00009 2.11322 A7 2.25396 -0.00001 0.00001 -0.00003 -0.00002 2.25394 A8 1.95774 -0.00000 0.00005 -0.00004 0.00001 1.95775 A9 2.01059 -0.00007 0.00025 -0.00043 -0.00018 2.01042 A10 2.15137 0.00003 -0.00013 0.00019 0.00006 2.15143 A11 2.12120 0.00004 -0.00012 0.00024 0.00012 2.12131 A12 1.92548 -0.00002 0.00007 -0.00009 -0.00002 1.92546 A13 2.21613 0.00001 0.00003 0.00005 0.00009 2.21621 A14 2.14158 0.00000 -0.00010 0.00003 -0.00007 2.14151 A15 1.95775 0.00000 -0.00002 0.00002 -0.00000 1.95775 A16 1.87882 -0.00000 0.00002 -0.00008 -0.00007 1.87875 A17 1.90753 -0.00000 0.00005 -0.00002 0.00003 1.90756 A18 1.92144 -0.00000 0.00010 -0.00005 0.00005 1.92149 A19 1.88465 0.00001 -0.00003 0.00008 0.00005 1.88470 A20 1.91356 -0.00000 -0.00012 0.00006 -0.00006 1.91350 A21 1.83571 0.00000 -0.00010 0.00003 -0.00008 1.83563 A22 1.95597 -0.00003 0.00014 -0.00026 -0.00012 1.95584 A23 1.95662 0.00002 -0.00028 0.00017 -0.00011 1.95651 A24 1.93371 0.00001 0.00009 0.00003 0.00012 1.93383 A25 1.93112 -0.00001 -0.00001 0.00001 0.00001 1.93113 A26 1.85259 0.00001 0.00016 0.00002 0.00018 1.85277 A27 2.09256 -0.00004 0.00012 -0.00011 0.00001 2.09257 A28 2.13021 0.00004 -0.00006 0.00016 0.00010 2.13031 A29 2.05920 -0.00000 -0.00007 -0.00003 -0.00010 2.05910 A30 2.07356 0.00001 0.00015 -0.00009 0.00006 2.07362 A31 2.13694 -0.00000 -0.00007 0.00008 0.00001 2.13696 A32 2.07131 -0.00000 -0.00007 0.00001 -0.00007 2.07124 A33 2.06360 0.00000 -0.00005 0.00003 -0.00002 2.06358 A34 2.08973 -0.00001 0.00015 -0.00009 0.00006 2.08979 A35 2.12881 0.00000 -0.00011 0.00008 -0.00003 2.12877 A36 2.07828 0.00001 -0.00011 0.00018 0.00007 2.07836 A37 2.06153 -0.00001 0.00000 -0.00009 -0.00009 2.06144 A38 2.14221 -0.00000 0.00010 -0.00009 0.00002 2.14222 A39 2.07168 -0.00001 0.00022 -0.00035 -0.00013 2.07156 A40 2.04607 0.00001 0.00007 -0.00011 -0.00004 2.04603 A41 2.08529 -0.00000 0.00004 -0.00009 -0.00006 2.08523 A42 2.15121 -0.00000 -0.00012 0.00023 0.00011 2.15132 A43 2.22975 0.00004 0.00004 -0.00001 0.00003 2.22978 A44 2.04144 -0.00001 -0.00003 0.00004 0.00001 2.04145 A45 2.01200 -0.00003 -0.00001 -0.00003 -0.00004 2.01196 A46 1.96698 0.00000 -0.00005 0.00004 -0.00000 1.96698 A47 2.19055 0.00003 0.00002 0.00002 0.00004 2.19059 A48 2.12431 -0.00003 0.00003 -0.00005 -0.00002 2.12429 A49 1.95067 0.00000 0.00005 -0.00000 0.00005 1.95072 A50 2.09882 -0.00001 -0.00006 -0.00001 -0.00006 2.09875 A51 2.23367 0.00001 0.00000 0.00001 0.00001 2.23368 A52 1.99538 -0.00000 -0.00006 -0.00001 -0.00006 1.99532 A53 2.10058 -0.00002 0.00003 -0.00004 -0.00001 2.10057 A54 2.18717 0.00002 0.00002 0.00005 0.00007 2.18725 A55 2.12215 0.00000 -0.00002 0.00003 0.00001 2.12216 A56 2.08030 -0.00000 0.00002 -0.00003 -0.00001 2.08029 A57 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A58 2.10479 -0.00000 0.00000 -0.00001 -0.00001 2.10478 A59 2.10942 -0.00000 0.00004 -0.00002 0.00003 2.10944 A60 2.06896 0.00000 -0.00004 0.00002 -0.00002 2.06894 A61 2.08926 0.00001 -0.00004 0.00004 0.00000 2.08926 A62 2.09889 -0.00000 -0.00002 0.00001 -0.00001 2.09888 A63 2.09504 -0.00000 0.00006 -0.00005 0.00001 2.09504 A64 2.09729 -0.00001 0.00006 -0.00006 0.00000 2.09729 A65 2.09237 0.00001 -0.00004 0.00004 0.00000 2.09237 A66 2.09353 0.00000 -0.00002 0.00002 -0.00000 2.09353 A67 2.08831 0.00000 -0.00005 0.00004 -0.00001 2.08830 A68 2.09450 -0.00000 0.00006 -0.00006 0.00001 2.09451 A69 2.10038 0.00000 -0.00002 0.00002 0.00000 2.10038 A70 2.10598 0.00000 0.00002 -0.00001 0.00001 2.10599 A71 2.07966 0.00000 0.00002 -0.00001 0.00001 2.07968 A72 2.09754 -0.00000 -0.00004 0.00002 -0.00002 2.09752 A73 3.14196 -0.00000 -0.00017 0.00014 -0.00003 3.14193 A74 3.14227 -0.00006 0.00016 -0.00210 -0.00193 3.14033 D1 -0.00659 -0.00002 -0.00013 -0.00008 -0.00020 -0.00679 D2 3.07993 -0.00001 -0.00009 0.00015 0.00006 3.07998 D3 0.00106 0.00002 0.00005 0.00022 0.00027 0.00133 D4 3.13504 0.00001 0.00007 0.00005 0.00012 3.13516 D5 -2.88643 0.00001 0.00124 0.00023 0.00147 -2.88495 D6 -0.78405 0.00001 0.00137 0.00014 0.00151 -0.78254 D7 1.29716 0.00002 0.00147 0.00010 0.00158 1.29874 D8 0.00183 0.00002 0.00005 0.00006 0.00012 0.00194 D9 3.13611 -0.00000 0.00007 -0.00008 -0.00001 3.13610 D10 -0.00420 -0.00001 -0.00003 -0.00013 -0.00016 -0.00436 D11 3.13918 -0.00001 0.00011 -0.00010 0.00001 3.13919 D12 -0.00383 0.00001 0.00003 -0.00011 -0.00008 -0.00390 D13 -3.11472 0.00001 0.00012 -0.00003 0.00010 -3.11462 D14 0.00122 -0.00002 -0.00005 0.00003 -0.00003 0.00120 D15 -3.13319 0.00001 -0.00007 0.00017 0.00009 -3.13310 D16 0.00533 0.00001 -0.00000 0.00016 0.00015 0.00548 D17 -3.13796 -0.00000 -0.00013 0.00013 -0.00001 -3.13797 D18 3.11301 0.00000 -0.00010 0.00007 -0.00003 3.11298 D19 -0.03028 -0.00000 -0.00024 0.00004 -0.00019 -0.03047 D20 1.78144 -0.00001 0.00000 -0.00017 -0.00016 1.78128 D21 -0.33490 -0.00000 -0.00012 -0.00006 -0.00018 -0.33508 D22 -2.41212 0.00000 -0.00001 -0.00007 -0.00008 -2.41220 D23 -1.32289 -0.00000 0.00011 -0.00006 0.00005 -1.32284 D24 2.84395 -0.00000 -0.00001 0.00004 0.00003 2.84398 D25 0.76673 0.00001 0.00010 0.00003 0.00013 0.76686 D26 0.01050 0.00001 0.00017 -0.00010 0.00007 0.01057 D27 -3.07840 -0.00000 0.00014 -0.00032 -0.00018 -3.07858 D28 -0.00984 0.00001 -0.00014 0.00028 0.00014 -0.00970 D29 -3.14107 -0.00000 -0.00014 0.00011 -0.00003 -3.14110 D30 1.14058 -0.00001 0.00041 0.00016 0.00057 1.14114 D31 -0.97641 0.00002 0.00025 0.00044 0.00069 -0.97572 D32 -3.02626 0.00001 0.00000 0.00039 0.00039 -3.02587 D33 -3.05095 -0.00002 0.00048 0.00004 0.00052 -3.05043 D34 1.11525 0.00001 0.00033 0.00032 0.00064 1.11590 D35 -0.93459 0.00000 0.00008 0.00026 0.00034 -0.93425 D36 -0.96236 -0.00002 0.00038 0.00012 0.00050 -0.96186 D37 -3.07934 0.00002 0.00022 0.00041 0.00063 -3.07872 D38 1.15400 0.00001 -0.00003 0.00035 0.00032 1.15432 D39 -0.04301 0.00002 -0.00034 0.00063 0.00030 -0.04271 D40 -3.13041 0.00001 -0.00033 0.00031 -0.00002 -3.13043 D41 2.00146 0.00000 -0.00032 0.00052 0.00020 2.00167 D42 -1.08594 0.00000 -0.00031 0.00020 -0.00011 -1.08605 D43 -2.18437 -0.00000 -0.00018 0.00057 0.00039 -2.18398 D44 1.01141 -0.00000 -0.00017 0.00024 0.00007 1.01149 D45 0.11426 0.00001 0.00004 -0.00030 -0.00026 0.11400 D46 -3.02474 0.00001 -0.00007 -0.00024 -0.00031 -3.02505 D47 -1.92895 -0.00000 0.00035 -0.00045 -0.00010 -1.92904 D48 1.21524 -0.00000 0.00024 -0.00039 -0.00015 1.21510 D49 2.25521 -0.00001 0.00015 -0.00051 -0.00036 2.25485 D50 -0.88379 -0.00001 0.00004 -0.00045 -0.00041 -0.88420 D51 -3.11117 -0.00000 -0.00019 -0.00012 -0.00031 -3.11148 D52 -0.02672 -0.00000 0.00004 -0.00015 -0.00010 -0.02682 D53 -0.02159 -0.00000 -0.00019 0.00020 0.00000 -0.02159 D54 3.06286 0.00000 0.00003 0.00017 0.00021 3.06307 D55 0.05224 -0.00000 0.00069 -0.00051 0.00017 0.05242 D56 -3.12717 0.00000 0.00034 0.00020 0.00054 -3.12663 D57 -3.03615 -0.00000 0.00069 -0.00083 -0.00014 -3.03629 D58 0.06763 0.00000 0.00034 -0.00012 0.00022 0.06785 D59 3.13938 -0.00001 0.00022 -0.00052 -0.00031 3.13908 D60 -0.05164 -0.00000 -0.00012 -0.00001 -0.00013 -0.05178 D61 0.05275 -0.00001 -0.00000 -0.00050 -0.00050 0.05225 D62 -3.13828 -0.00000 -0.00034 0.00001 -0.00033 -3.13861 D63 -3.11000 0.00001 -0.00004 0.00027 0.00023 -3.10977 D64 0.08213 0.00001 0.00001 0.00027 0.00028 0.08241 D65 0.08175 -0.00000 0.00031 -0.00026 0.00006 0.08180 D66 -3.00931 -0.00000 0.00037 -0.00026 0.00011 -3.00921 D67 -0.03620 0.00000 -0.00018 0.00033 0.00016 -0.03604 D68 3.05240 0.00000 -0.00024 0.00034 0.00010 3.05251 D69 3.06474 0.00000 -0.00051 0.00057 0.00006 3.06481 D70 -0.03822 -0.00001 -0.00015 -0.00016 -0.00031 -0.03853 D71 0.07595 -0.00001 -0.00025 -0.00019 -0.00043 0.07551 D72 -3.12537 0.00000 -0.00021 0.00006 -0.00015 -3.12553 D73 -3.06820 -0.00001 -0.00014 -0.00025 -0.00039 -3.06859 D74 0.01366 0.00000 -0.00010 -0.00000 -0.00010 0.01356 D75 0.00472 -0.00002 0.00004 -0.00034 -0.00030 0.00443 D76 3.13536 -0.00001 0.00004 -0.00016 -0.00012 3.13524 D77 -3.12853 -0.00000 0.00002 -0.00015 -0.00013 -3.12866 D78 0.00210 0.00000 0.00002 0.00003 0.00005 0.00215 D79 -3.06446 -0.00001 -0.00075 -0.00049 -0.00125 -3.06571 D80 0.07681 -0.00001 -0.00075 -0.00048 -0.00123 0.07557 D81 0.08870 -0.00001 -0.00076 -0.00068 -0.00144 0.08727 D82 -3.05321 -0.00001 -0.00075 -0.00067 -0.00143 -3.05464 D83 -3.13895 0.00000 -0.00000 0.00000 0.00000 -3.13894 D84 0.00904 -0.00000 -0.00007 -0.00004 -0.00010 0.00894 D85 0.00297 0.00000 -0.00001 -0.00001 -0.00001 0.00296 D86 -3.13222 -0.00000 -0.00007 -0.00005 -0.00012 -3.13234 D87 3.13919 -0.00000 0.00000 -0.00001 -0.00001 3.13918 D88 -0.00099 -0.00000 0.00002 -0.00001 0.00000 -0.00098 D89 -0.00272 -0.00000 0.00001 -0.00000 0.00001 -0.00271 D90 3.14029 0.00000 0.00002 -0.00000 0.00002 3.14031 D91 -0.00103 -0.00000 0.00001 -0.00002 -0.00002 -0.00105 D92 -3.14064 -0.00000 -0.00002 0.00001 -0.00001 -3.14065 D93 3.13431 0.00000 0.00007 0.00002 0.00009 3.13439 D94 -0.00530 0.00000 0.00004 0.00005 0.00009 -0.00521 D95 -0.00119 0.00000 -0.00001 0.00006 0.00005 -0.00114 D96 3.14108 0.00000 -0.00002 0.00010 0.00007 3.14115 D97 3.13842 0.00000 0.00002 0.00003 0.00005 3.13847 D98 -0.00250 0.00000 0.00001 0.00007 0.00007 -0.00243 D99 0.00144 -0.00000 0.00001 -0.00006 -0.00005 0.00139 D100 -3.14103 -0.00000 0.00002 -0.00002 0.00000 -3.14103 D101 -3.14083 -0.00000 0.00003 -0.00011 -0.00008 -3.14091 D102 -0.00012 -0.00000 0.00003 -0.00006 -0.00003 -0.00014 D103 0.00053 0.00000 -0.00001 0.00004 0.00003 0.00056 D104 3.14069 0.00000 -0.00002 0.00004 0.00001 3.14071 D105 -3.14018 -0.00000 -0.00002 -0.00001 -0.00003 -3.14020 D106 -0.00001 -0.00000 -0.00003 -0.00001 -0.00004 -0.00005 Item Value Threshold Converged? Maximum Force 0.000079 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.007049 0.000006 NO RMS Displacement 0.001239 0.000004 NO Predicted change in Energy=-2.208217D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181551 5.355454 7.720186 2 9 0 -0.338898 7.437394 1.426581 3 9 0 2.936472 10.161824 4.812632 4 8 0 2.697537 5.929732 5.036390 5 1 0 1.750903 5.740754 4.978339 6 7 0 5.193244 6.066470 1.655937 7 7 0 4.922177 8.134376 2.534234 8 7 0 4.745024 7.187050 3.483083 9 7 0 1.867531 7.728171 8.746945 10 7 0 -0.077356 9.141376 15.961414 11 6 0 5.188694 7.411822 1.461093 12 6 0 4.906131 5.964463 2.941334 13 6 0 4.395401 7.544409 4.835507 14 6 0 2.889213 7.321767 5.128783 15 6 0 2.002685 8.105809 4.106805 16 6 0 1.189127 7.406513 3.209442 17 6 0 0.439342 8.123583 2.288387 18 6 0 0.427049 9.519717 2.271767 19 6 0 1.260116 10.210930 3.136833 20 6 0 2.037867 9.498294 4.010672 21 6 0 2.535510 7.844630 6.466462 22 6 0 2.185338 7.123304 7.590864 23 6 0 1.759493 5.503469 9.342655 24 6 0 1.635306 6.850331 9.728557 25 6 0 1.271003 7.319341 11.074568 26 6 0 1.109763 6.427798 12.144180 27 6 0 0.763083 6.892034 13.403495 28 6 0 0.573266 8.265404 13.609531 29 6 0 0.734620 9.166413 12.546884 30 6 0 1.080867 8.691719 11.292596 31 6 0 0.215077 8.748372 14.906832 32 1 0 5.393523 7.873600 0.504456 33 1 0 4.807163 5.054371 3.514814 34 1 0 1.161504 6.323979 3.172231 35 1 0 -0.277909 10.019359 1.606930 36 1 0 2.546537 8.922459 6.592227 37 1 0 1.611070 4.620613 9.949862 38 1 0 1.258591 5.362325 12.007569 39 1 0 0.640634 6.197588 14.227213 40 1 0 0.587621 10.228567 12.709328 41 1 0 1.207001 9.380461 10.464950 42 1 0 4.652802 8.591801 4.976814 43 1 0 4.969327 6.928154 5.531614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092009 0.000000 3 F 5.667889 5.442050 0.000000 4 O 2.792632 4.952141 4.244734 0.000000 5 H 2.802077 4.456550 4.580272 0.967056 0.000000 6 N 6.808153 5.704089 5.641779 4.204131 4.795222 7 N 6.490572 5.421401 3.639322 4.008773 4.664767 8 N 5.280074 5.489821 3.726640 2.861087 3.645864 9 N 2.604348 7.651183 4.748065 4.206127 4.262137 10 N 9.346321 14.636711 11.593956 11.720530 11.641937 11 C 7.242085 5.527758 4.885471 4.602739 5.194410 12 C 5.534587 5.654585 4.999915 3.044398 3.762300 13 C 4.244294 5.834880 2.996642 2.351655 3.204207 14 C 3.329045 4.913285 2.857991 1.408204 1.953966 15 C 4.544554 3.621241 2.365871 2.466224 2.533072 16 C 5.053568 2.348278 3.635268 2.791759 2.493860 17 C 6.340526 1.348785 4.094130 4.178990 3.825430 18 C 7.078463 2.374253 3.628430 5.068161 4.833082 19 C 6.740312 3.629643 2.370840 4.899301 4.859474 20 C 5.562756 4.071099 1.375101 3.771193 3.890736 21 C 2.809468 5.816224 2.874946 2.395453 2.693773 22 C 1.772579 6.668493 4.185137 2.865711 2.987551 23 C 1.682988 8.414721 6.603534 4.427814 4.370770 24 C 2.562537 8.553650 6.068388 4.898190 4.879456 25 C 3.992221 9.782094 7.075686 6.358113 6.315556 26 C 4.676577 10.862082 8.428013 7.299984 7.227196 27 C 6.055835 12.039860 9.445532 8.641561 8.560635 28 C 6.763044 12.245076 9.304116 9.136007 9.069628 29 C 6.317756 11.305003 8.102941 8.410510 8.369638 30 C 5.010418 10.046259 6.898870 7.027254 7.001927 31 C 8.186989 13.555172 10.549725 10.560916 10.487110 32 H 8.290029 5.822477 5.462001 5.620088 6.150881 33 H 4.966854 6.043298 5.591949 2.744444 3.457420 34 H 4.760507 2.556989 4.535469 2.447431 1.987352 35 H 8.072971 2.588975 4.541923 6.110608 5.812826 36 H 3.758860 6.100414 2.203414 3.376366 3.655258 37 H 2.415967 9.186019 7.671561 5.199655 5.098069 38 H 4.385608 10.900238 8.810084 7.140717 7.056603 39 H 6.739809 12.897782 10.469975 9.421986 9.326471 40 H 7.153977 11.659736 8.238893 9.044650 9.014537 41 H 4.968315 9.373229 5.962407 6.602915 6.606526 42 H 4.909899 6.233288 2.331891 3.303517 4.068106 43 H 3.877490 6.729627 3.886651 2.530440 3.474807 6 7 8 9 10 6 N 0.000000 7 N 2.262988 0.000000 8 N 2.189763 1.352451 0.000000 9 N 8.006498 6.934957 6.023373 0.000000 10 N 15.552522 14.363096 13.519745 7.604492 0.000000 11 C 1.359395 1.320889 2.082260 8.013353 15.523593 12 C 1.321016 2.207829 1.346910 6.785932 14.298616 13 C 3.595903 2.433395 1.441872 4.660820 12.097176 14 C 4.352584 3.394843 2.484052 3.781546 11.377935 15 C 4.510579 3.316207 2.958644 4.657443 12.080179 16 C 4.499116 3.862817 3.573157 5.588168 12.931609 17 C 5.218362 4.489585 4.565446 6.626390 13.720589 18 C 5.917836 4.711076 5.055051 6.871139 13.704160 19 C 5.902466 4.252751 4.626913 6.164933 12.938417 20 C 5.222892 3.515592 3.598458 5.059113 12.141737 21 C 5.776379 4.608964 3.770268 2.379151 9.932911 22 C 6.737043 5.837984 4.840446 1.342903 8.902725 23 C 8.437609 7.954799 6.788404 2.305610 7.772796 24 C 8.856667 8.013150 6.984961 1.337196 6.857886 25 C 10.279313 9.323768 8.349669 2.437379 5.386942 26 C 11.260933 10.478452 9.423704 3.715695 4.831566 27 C 12.582249 11.703944 10.693805 4.858229 3.508394 28 C 13.002611 11.899260 11.005061 5.060482 2.592681 29 C 12.169705 10.902013 10.107113 4.218006 3.509835 30 C 10.801332 9.579937 8.756630 2.833303 4.831308 31 C 14.406976 13.251979 12.387905 6.458763 1.162804 32 H 2.152148 2.100041 3.124759 8.966180 16.445526 33 H 2.151471 3.234377 2.133820 6.570071 13.981416 34 H 4.315135 4.222231 3.699073 5.792034 13.154303 35 H 6.749908 5.608382 6.063975 7.799504 14.382708 36 H 6.287184 4.767813 4.184707 2.555422 9.732132 37 H 9.149408 8.848813 7.630695 3.342110 7.708881 38 H 11.096557 10.528542 9.388914 4.074273 5.630175 39 H 13.370880 12.601925 11.543890 5.820765 3.491253 40 H 12.677234 11.256400 10.566855 4.857019 3.492885 41 H 10.221124 8.845988 8.128661 2.473440 5.649589 42 H 4.206851 2.499599 2.052575 4.766285 11.972379 43 H 3.976621 3.231328 2.076974 4.538669 11.796104 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468943 2.518922 0.000000 14 C 4.329858 3.270346 1.550543 0.000000 15 C 4.199055 3.791264 2.563449 1.563680 0.000000 16 C 4.365007 3.995937 3.597680 2.565413 1.398625 17 C 4.873127 5.004033 4.740641 3.835705 2.398125 18 C 5.270074 5.757632 5.120784 4.365293 2.801630 19 C 5.106548 5.600368 4.452622 3.868990 2.433883 20 C 4.558665 4.675295 3.171118 2.590798 1.396242 21 C 5.681587 4.645579 2.491855 1.479148 2.433126 22 C 6.832092 5.510332 3.557203 2.568398 3.624548 23 C 8.804558 7.147780 5.606053 4.726435 5.851961 24 C 9.016252 7.586136 5.660548 4.790872 5.771940 25 C 10.381510 9.011068 6.981289 6.162059 7.050079 26 C 11.477557 9.965915 8.090669 7.292559 8.259082 27 C 12.746653 11.290795 9.328973 8.554295 9.457183 28 C 13.023644 11.742166 9.597501 8.841784 9.610958 29 C 12.075270 10.950826 8.688933 7.941865 8.600454 30 C 10.731767 9.581970 7.348228 6.568065 7.268331 31 C 14.398303 13.150258 10.970698 10.237013 10.965811 32 H 1.081826 3.133804 4.456750 5.287768 4.952638 33 H 3.149748 1.080251 2.848520 3.380016 4.186505 34 H 4.508841 3.768925 3.835887 2.794397 2.180810 35 H 6.058405 6.715437 6.195880 5.450791 3.887436 36 H 5.965866 5.257989 2.898859 2.195749 2.672081 37 H 9.625458 7.860206 6.515958 5.672097 6.814784 38 H 11.440030 9.791003 8.126471 7.335941 8.396574 39 H 13.606360 12.067307 10.203742 9.439350 10.388415 40 H 12.475043 11.499818 9.148822 8.438689 8.972843 41 H 10.039863 9.053032 6.725147 5.961773 6.533288 42 H 3.746976 3.333205 1.087774 2.178606 2.831294 43 H 4.105021 2.764462 1.092577 2.155012 3.495414 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434262 1.396286 0.000000 19 C 2.806255 2.398030 1.385683 0.000000 20 C 2.395387 2.722385 2.370440 1.369796 0.000000 21 C 3.551461 4.682740 4.984676 4.279303 3.002192 22 C 4.502166 5.671448 6.093207 5.497986 4.298848 23 C 6.446952 7.640059 8.240335 7.805241 6.668295 24 C 6.557993 7.642489 8.011818 7.408455 6.314109 25 C 7.866035 8.862023 9.112805 8.448020 7.431994 26 C 8.988532 10.023064 10.367768 9.770721 8.743184 27 C 10.215914 11.187813 11.442596 10.801225 9.830706 28 C 10.453651 11.322824 11.407873 10.673997 9.787908 29 C 9.512710 10.315593 10.285790 9.482416 8.641499 30 C 8.185405 9.044895 9.082314 8.297987 7.388696 31 C 11.814325 12.635894 12.660362 11.906470 11.072996 32 H 5.021162 5.271509 5.522586 5.429326 5.117969 33 H 4.326200 5.477413 6.377294 6.270129 5.259594 34 H 1.083525 2.131027 3.400441 3.888362 3.398127 35 H 3.398119 2.138410 1.090237 2.177803 3.378210 36 H 3.947643 4.858139 4.849261 3.905737 2.693466 37 H 7.305651 8.505408 9.184567 8.819987 7.697266 38 H 9.032749 10.136973 10.618908 10.109348 9.036806 39 H 11.097460 12.094857 12.410273 11.810470 10.827032 40 H 9.928425 10.632448 10.462836 9.596104 8.848905 41 H 7.519254 8.308142 8.231401 7.375215 6.508603 42 H 4.065164 5.019972 5.102480 4.185383 2.931390 43 H 4.462199 5.698100 6.162394 5.501803 4.184775 21 22 23 24 25 21 C 0.000000 22 C 1.381018 0.000000 23 C 3.788894 2.423630 0.000000 24 C 3.527075 2.224136 1.406549 0.000000 25 C 4.807239 3.607026 2.556469 1.471201 0.000000 26 C 6.023010 4.730040 3.020774 2.507980 1.401755 27 C 7.222974 5.988571 4.405833 3.777258 2.421668 28 C 7.419628 6.334628 5.219353 4.265245 2.794263 29 C 6.477797 5.553469 4.973390 3.757451 2.422209 30 C 5.111273 4.169245 3.798387 2.478776 1.402537 31 C 8.800056 7.748946 6.623796 5.695097 4.224139 32 H 6.611701 7.814894 9.845682 10.012758 11.359122 33 H 4.653835 5.269595 6.591943 7.203940 8.647797 34 H 3.879721 4.605592 6.253396 6.594463 7.965530 35 H 6.021614 7.089583 9.186170 8.925467 9.966213 36 H 1.085197 2.089186 4.458002 3.867896 4.928322 37 H 4.835592 3.486850 1.081742 2.240805 2.943424 38 H 6.204532 4.844295 2.715251 2.747721 2.168076 39 H 8.156749 6.876351 5.058909 4.653317 3.405124 40 H 6.960660 6.196291 5.918980 4.625485 3.406325 41 H 4.484597 3.783156 4.073801 2.669695 2.150336 42 H 2.694483 3.883055 6.080263 5.892118 7.087900 43 H 2.763573 3.468312 5.182354 5.360605 6.674951 26 27 28 29 30 26 C 0.000000 27 C 1.386209 0.000000 28 C 2.410783 1.401651 0.000000 29 C 2.793370 2.430513 1.402523 0.000000 30 C 2.418961 2.792087 2.409894 1.385085 0.000000 31 C 3.717226 2.450780 1.429877 2.452353 3.716921 32 H 12.486958 13.740075 13.968943 12.976780 11.646986 33 H 9.488046 10.840553 11.407888 10.727199 9.359993 34 H 8.972699 10.254764 10.632609 9.805396 8.458902 35 H 11.218671 12.248378 12.159905 11.019770 9.870209 36 H 6.253945 7.327804 7.319021 6.229005 4.928985 37 H 2.886565 4.219717 5.268274 5.308201 4.319486 38 H 1.084456 2.129354 3.385826 3.877692 3.409932 39 H 2.147582 1.084325 2.159151 3.412662 3.876400 40 H 3.877869 3.412494 2.159765 1.084513 2.147632 41 H 3.398159 3.876130 3.396080 2.145556 1.084100 42 H 8.282944 9.435469 9.553687 8.543319 7.256569 43 H 7.672849 8.925262 9.293348 8.494502 7.170718 31 32 33 34 35 31 C 0.000000 32 H 15.330034 0.000000 33 H 12.826183 4.165828 0.000000 34 H 12.019744 5.237207 3.875577 0.000000 35 H 13.369586 6.163187 7.358607 4.263556 0.000000 36 H 8.637052 6.801940 5.435348 4.512958 5.833856 37 H 6.599904 10.681974 7.198125 7.002846 10.115297 38 H 4.578205 12.479013 9.209456 8.888048 11.498786 39 H 2.673851 14.618928 11.550862 11.067968 13.218215 40 H 2.675592 13.326719 11.362919 10.321403 11.138049 41 H 4.594972 10.909126 8.943187 7.907458 9.004314 42 H 10.877645 4.589822 3.830755 4.537477 6.140518 43 H 10.668214 5.132848 2.757688 4.520092 7.245149 36 37 38 39 40 36 H 0.000000 37 H 5.536668 0.000000 38 H 6.607517 2.215521 0.000000 39 H 8.327689 4.660937 2.450787 0.000000 40 H 6.554555 6.333345 4.962155 4.307619 0.000000 41 H 4.123361 4.804658 4.304387 4.960451 2.477932 42 H 2.674929 7.053629 8.448769 10.363380 8.887996 43 H 3.312410 6.010287 7.626229 9.740881 9.033916 41 42 43 41 H 0.000000 42 H 6.528029 0.000000 43 H 6.671334 1.782053 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150689 0.0583468 0.0551662 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5314369376 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.001540 -0.000973 0.000552 Rot= 1.000000 0.000019 -0.000003 -0.000059 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= 37340352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2866 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1712 223. Error on total polarization charges = 0.01014 SCF Done: E(RAPF) = -1753.54762626 A.U. after 8 cycles NFock= 8 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 -0.000011926 0.000012095 -0.000007542 2 9 -0.000005736 0.000003244 -0.000008941 3 9 -0.000005441 -0.000018023 -0.000007483 4 8 0.000038564 0.000033895 -0.000011999 5 1 -0.000029904 -0.000002273 -0.000002291 6 7 0.000014079 0.000012661 -0.000007254 7 7 0.000019591 0.000009832 0.000012176 8 7 -0.000003727 0.000000428 -0.000021499 9 7 -0.000015745 0.000007660 0.000021175 10 7 0.000043199 -0.000002677 -0.000009074 11 6 -0.000031240 -0.000020230 0.000000600 12 6 -0.000004922 0.000002545 0.000020835 13 6 -0.000016387 0.000013211 -0.000002546 14 6 -0.000014900 -0.000071829 0.000021823 15 6 0.000004968 0.000046475 0.000010240 16 6 -0.000005328 -0.000020459 -0.000002443 17 6 0.000003779 0.000033761 0.000019895 18 6 -0.000003408 -0.000040389 -0.000007327 19 6 -0.000020324 0.000022232 -0.000026602 20 6 0.000031862 -0.000021228 0.000041951 21 6 0.000013814 0.000019254 -0.000022916 22 6 0.000009474 -0.000032548 0.000004195 23 6 0.000021041 -0.000015394 0.000006833 24 6 -0.000013813 0.000024893 -0.000004975 25 6 0.000008580 0.000003341 -0.000009636 26 6 -0.000009215 0.000011211 -0.000000092 27 6 0.000008084 0.000011317 -0.000014198 28 6 0.000035522 -0.000000742 -0.000005975 29 6 0.000006258 -0.000014816 0.000008270 30 6 0.000005222 -0.000006949 -0.000003113 31 6 -0.000075112 0.000004958 0.000019021 32 1 0.000000342 0.000000568 -0.000003540 33 1 -0.000003527 -0.000010492 -0.000003688 34 1 -0.000006515 -0.000002148 -0.000014134 35 1 -0.000002687 0.000009257 -0.000000569 36 1 0.000002721 0.000005774 0.000007169 37 1 0.000001917 -0.000005599 0.000000840 38 1 -0.000001411 -0.000008597 -0.000002826 39 1 0.000001970 -0.000002872 0.000006149 40 1 0.000002935 0.000004393 0.000004191 41 1 0.000001791 0.000001672 -0.000002178 42 1 -0.000001113 0.000012200 -0.000001294 43 1 0.000006669 -0.000009609 -0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075112 RMS 0.000017874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063759 RMS 0.000009702 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -1.53D-07 DEPred=-2.21D-07 R= 6.95D-01 Trust test= 6.95D-01 RLast= 4.89D-03 DXMaxT set to 1.38D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00365 0.00873 0.01144 0.01180 Eigenvalues --- 0.01310 0.01465 0.01559 0.01702 0.01750 Eigenvalues --- 0.01785 0.01828 0.01977 0.02017 0.02054 Eigenvalues --- 0.02064 0.02067 0.02120 0.02127 0.02136 Eigenvalues --- 0.02170 0.02171 0.02184 0.02202 0.02206 Eigenvalues --- 0.02232 0.02281 0.02291 0.02329 0.02384 Eigenvalues --- 0.02445 0.02503 0.02510 0.03264 0.03842 Eigenvalues --- 0.04518 0.05507 0.06269 0.07045 0.07454 Eigenvalues --- 0.07947 0.08465 0.09384 0.11813 0.12922 Eigenvalues --- 0.15774 0.15874 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16049 0.16211 Eigenvalues --- 0.16233 0.17692 0.20274 0.22034 0.22145 Eigenvalues --- 0.22949 0.23079 0.23231 0.23570 0.23728 Eigenvalues --- 0.23833 0.24019 0.24502 0.24862 0.24983 Eigenvalues --- 0.25024 0.25140 0.25184 0.25840 0.25993 Eigenvalues --- 0.27099 0.27896 0.30231 0.32486 0.34176 Eigenvalues --- 0.34344 0.34399 0.34957 0.35109 0.35307 Eigenvalues --- 0.35357 0.35380 0.35440 0.35519 0.35618 Eigenvalues --- 0.35787 0.35869 0.36035 0.36129 0.37677 Eigenvalues --- 0.39713 0.41039 0.41597 0.42050 0.42359 Eigenvalues --- 0.43181 0.44223 0.44379 0.45383 0.45592 Eigenvalues --- 0.46482 0.46605 0.46704 0.46829 0.48070 Eigenvalues --- 0.48780 0.49453 0.51472 0.52032 0.52585 Eigenvalues --- 0.53720 0.53983 0.54448 0.55819 0.56758 Eigenvalues --- 0.59692 0.64887 1.26436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.18021275D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99445 0.31056 -0.13451 -0.15695 -0.01707 RFO-DIIS coefs: 0.00196 0.00291 -0.00135 Iteration 1 RMS(Cart)= 0.00070224 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34969 -0.00001 0.00002 -0.00006 -0.00004 3.34965 R2 3.18039 0.00001 -0.00004 -0.00001 -0.00006 3.18033 R3 2.54883 0.00001 -0.00002 0.00004 0.00002 2.54886 R4 2.59856 -0.00002 -0.00005 0.00005 -0.00000 2.59856 R5 1.82747 0.00003 -0.00007 0.00008 0.00001 1.82748 R6 2.66112 -0.00003 0.00017 -0.00018 -0.00001 2.66111 R7 2.56889 -0.00001 0.00004 -0.00004 -0.00000 2.56889 R8 2.49636 0.00001 -0.00002 0.00006 0.00004 2.49640 R9 2.55576 -0.00000 -0.00001 0.00002 0.00002 2.55578 R10 2.49612 0.00000 -0.00002 0.00002 -0.00000 2.49612 R11 2.54529 -0.00000 -0.00000 -0.00003 -0.00003 2.54526 R12 2.72474 -0.00000 0.00001 0.00001 0.00002 2.72476 R13 2.53772 0.00001 -0.00002 0.00004 0.00002 2.53774 R14 2.52693 -0.00002 0.00006 -0.00009 -0.00003 2.52691 R15 2.19738 -0.00002 0.00002 -0.00002 -0.00000 2.19738 R16 2.04436 0.00000 -0.00002 0.00003 0.00001 2.04437 R17 2.04138 0.00001 -0.00002 0.00003 0.00001 2.04139 R18 2.93010 -0.00000 -0.00001 0.00002 0.00001 2.93011 R19 2.05560 0.00001 -0.00001 0.00002 0.00002 2.05561 R20 2.06467 0.00001 -0.00003 0.00004 0.00001 2.06469 R21 2.95493 0.00000 -0.00008 -0.00001 -0.00009 2.95483 R22 2.79518 -0.00000 -0.00002 0.00002 0.00000 2.79519 R23 2.64302 0.00003 -0.00005 0.00006 0.00002 2.64303 R24 2.63852 -0.00003 0.00006 -0.00005 0.00001 2.63853 R25 2.62169 0.00001 0.00001 0.00000 0.00001 2.62170 R26 2.04757 0.00000 -0.00001 0.00002 0.00002 2.04758 R27 2.63860 -0.00003 0.00006 -0.00011 -0.00005 2.63855 R28 2.61856 0.00000 -0.00001 0.00005 0.00004 2.61860 R29 2.06025 0.00001 -0.00001 0.00003 0.00001 2.06026 R30 2.58854 0.00004 -0.00007 0.00011 0.00005 2.58859 R31 2.60975 0.00001 -0.00002 0.00001 -0.00001 2.60974 R32 2.05073 0.00001 -0.00000 0.00001 0.00001 2.05074 R33 2.65799 0.00002 -0.00003 0.00008 0.00006 2.65805 R34 2.04420 0.00000 -0.00001 0.00002 0.00001 2.04421 R35 2.78017 -0.00001 0.00003 -0.00006 -0.00004 2.78013 R36 2.64893 -0.00001 0.00002 -0.00003 -0.00001 2.64892 R37 2.65041 -0.00001 0.00001 -0.00003 -0.00002 2.65039 R38 2.61956 -0.00000 0.00001 -0.00000 0.00001 2.61957 R39 2.04933 0.00001 -0.00003 0.00004 0.00001 2.04933 R40 2.64874 -0.00001 0.00001 -0.00002 -0.00002 2.64872 R41 2.04908 0.00001 -0.00002 0.00002 0.00000 2.04908 R42 2.65038 -0.00001 0.00002 -0.00003 -0.00001 2.65037 R43 2.70208 0.00002 -0.00004 0.00006 0.00003 2.70210 R44 2.61743 0.00001 -0.00001 0.00003 0.00002 2.61745 R45 2.04943 0.00000 -0.00002 0.00002 0.00000 2.04943 R46 2.04865 0.00000 -0.00001 0.00002 0.00001 2.04866 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.90747 -0.00001 0.00003 -0.00006 -0.00003 1.90744 A3 1.78765 0.00000 -0.00008 0.00011 0.00003 1.78769 A4 1.78570 -0.00001 -0.00006 0.00009 0.00003 1.78573 A5 1.91553 0.00001 0.00002 -0.00002 0.00000 1.91553 A6 2.11322 -0.00000 -0.00002 0.00006 0.00003 2.11325 A7 2.25394 -0.00001 -0.00000 -0.00003 -0.00004 2.25391 A8 1.95775 -0.00000 0.00002 -0.00003 -0.00001 1.95774 A9 2.01042 0.00001 0.00008 -0.00013 -0.00004 2.01037 A10 2.15143 -0.00000 -0.00005 0.00006 0.00001 2.15144 A11 2.12131 -0.00000 -0.00003 0.00007 0.00003 2.12135 A12 1.92546 -0.00001 0.00004 -0.00006 -0.00002 1.92544 A13 2.21621 -0.00000 0.00004 -0.00002 0.00002 2.21623 A14 2.14151 0.00001 -0.00007 0.00008 0.00000 2.14151 A15 1.95775 -0.00000 0.00000 -0.00002 -0.00002 1.95773 A16 1.87875 0.00000 -0.00001 0.00001 -0.00001 1.87874 A17 1.90756 -0.00001 0.00004 -0.00007 -0.00003 1.90753 A18 1.92149 -0.00000 0.00007 -0.00004 0.00003 1.92152 A19 1.88470 0.00000 -0.00002 0.00006 0.00003 1.88473 A20 1.91350 0.00000 -0.00008 0.00007 -0.00000 1.91349 A21 1.83563 0.00000 -0.00003 0.00002 -0.00000 1.83563 A22 1.95584 0.00000 0.00013 -0.00014 -0.00001 1.95583 A23 1.95651 0.00002 -0.00023 0.00029 0.00005 1.95656 A24 1.93383 -0.00000 0.00004 -0.00005 -0.00001 1.93383 A25 1.93113 -0.00001 -0.00001 -0.00004 -0.00005 1.93107 A26 1.85277 -0.00001 0.00010 -0.00009 0.00002 1.85278 A27 2.09257 0.00002 0.00012 -0.00008 0.00003 2.09261 A28 2.13031 -0.00002 -0.00007 0.00007 0.00000 2.13031 A29 2.05910 0.00000 -0.00005 0.00001 -0.00004 2.05906 A30 2.07362 -0.00001 0.00008 -0.00008 0.00000 2.07362 A31 2.13696 0.00002 -0.00003 0.00009 0.00006 2.13702 A32 2.07124 -0.00001 -0.00005 -0.00001 -0.00006 2.07118 A33 2.06358 0.00000 -0.00003 0.00003 -0.00000 2.06357 A34 2.08979 -0.00001 0.00009 -0.00009 -0.00000 2.08979 A35 2.12877 0.00001 -0.00007 0.00008 0.00001 2.12879 A36 2.07836 0.00000 -0.00003 0.00007 0.00004 2.07840 A37 2.06144 0.00000 -0.00003 0.00000 -0.00003 2.06141 A38 2.14222 -0.00001 0.00006 -0.00007 -0.00002 2.14220 A39 2.07156 -0.00001 0.00006 -0.00015 -0.00008 2.07147 A40 2.04603 -0.00001 -0.00002 -0.00003 -0.00004 2.04598 A41 2.08523 0.00002 0.00003 -0.00005 -0.00002 2.08522 A42 2.15132 -0.00000 -0.00002 0.00008 0.00006 2.15139 A43 2.22978 0.00002 -0.00004 0.00008 0.00005 2.22983 A44 2.04145 -0.00000 0.00001 -0.00000 0.00001 2.04145 A45 2.01196 -0.00002 0.00003 -0.00008 -0.00005 2.01190 A46 1.96698 0.00001 -0.00002 0.00004 0.00002 1.96700 A47 2.19059 0.00002 -0.00002 0.00006 0.00004 2.19063 A48 2.12429 -0.00002 0.00004 -0.00009 -0.00005 2.12424 A49 1.95072 -0.00001 0.00004 -0.00003 0.00001 1.95074 A50 2.09875 0.00000 -0.00004 0.00001 -0.00003 2.09872 A51 2.23368 0.00001 0.00000 0.00002 0.00002 2.23370 A52 1.99532 0.00000 -0.00005 0.00003 -0.00002 1.99529 A53 2.10057 -0.00001 0.00003 -0.00005 -0.00002 2.10055 A54 2.18725 0.00001 0.00002 0.00003 0.00005 2.18729 A55 2.12216 0.00000 -0.00001 0.00001 -0.00000 2.12216 A56 2.08029 0.00000 0.00000 -0.00000 -0.00000 2.08029 A57 2.08074 -0.00000 0.00000 -0.00000 0.00000 2.08074 A58 2.10478 0.00000 -0.00000 -0.00000 -0.00000 2.10478 A59 2.10944 -0.00000 0.00003 -0.00002 0.00001 2.10946 A60 2.06894 0.00000 -0.00003 0.00002 -0.00001 2.06893 A61 2.08926 0.00001 -0.00002 0.00003 0.00001 2.08927 A62 2.09888 -0.00000 -0.00001 0.00001 -0.00001 2.09888 A63 2.09504 -0.00000 0.00003 -0.00003 -0.00000 2.09504 A64 2.09729 -0.00001 0.00003 -0.00004 -0.00001 2.09728 A65 2.09237 0.00000 -0.00002 0.00003 0.00001 2.09238 A66 2.09353 0.00000 -0.00001 0.00001 -0.00000 2.09353 A67 2.08830 0.00000 -0.00003 0.00003 0.00000 2.08830 A68 2.09451 -0.00000 0.00003 -0.00004 -0.00001 2.09450 A69 2.10038 0.00000 -0.00001 0.00001 0.00000 2.10039 A70 2.10599 -0.00000 0.00001 -0.00001 0.00000 2.10599 A71 2.07968 0.00000 0.00001 -0.00000 0.00001 2.07968 A72 2.09752 0.00000 -0.00003 0.00002 -0.00001 2.09751 A73 3.14193 0.00000 -0.00005 0.00006 0.00000 3.14193 A74 3.14033 0.00006 0.00036 0.00106 0.00142 3.14175 D1 -0.00679 -0.00001 0.00013 -0.00037 -0.00025 -0.00704 D2 3.07998 -0.00000 0.00015 -0.00019 -0.00004 3.07995 D3 0.00133 0.00001 -0.00017 0.00047 0.00030 0.00163 D4 3.13516 0.00000 -0.00001 0.00013 0.00012 3.13528 D5 -2.88495 0.00000 0.00078 -0.00016 0.00062 -2.88433 D6 -0.78254 -0.00000 0.00089 -0.00028 0.00060 -0.78194 D7 1.29874 0.00000 0.00094 -0.00029 0.00065 1.29939 D8 0.00194 0.00001 -0.00008 0.00035 0.00027 0.00221 D9 3.13610 -0.00000 0.00004 -0.00009 -0.00005 3.13605 D10 -0.00436 -0.00000 0.00006 -0.00020 -0.00014 -0.00450 D11 3.13919 -0.00001 0.00010 -0.00020 -0.00010 3.13909 D12 -0.00390 0.00001 -0.00002 0.00019 0.00017 -0.00373 D13 -3.11462 0.00001 0.00005 0.00015 0.00021 -3.11441 D14 0.00120 -0.00001 0.00006 -0.00034 -0.00028 0.00092 D15 -3.13310 0.00000 -0.00005 0.00009 0.00004 -3.13306 D16 0.00548 -0.00000 -0.00003 0.00001 -0.00002 0.00546 D17 -3.13797 -0.00000 -0.00006 0.00001 -0.00006 -3.13802 D18 3.11298 -0.00000 -0.00010 0.00005 -0.00005 3.11293 D19 -0.03047 -0.00000 -0.00014 0.00005 -0.00009 -0.03056 D20 1.78128 0.00000 -0.00002 0.00002 -0.00001 1.78128 D21 -0.33508 0.00000 -0.00010 0.00008 -0.00003 -0.33511 D22 -2.41220 0.00000 -0.00002 0.00002 0.00000 -2.41220 D23 -1.32284 -0.00000 0.00006 -0.00003 0.00003 -1.32281 D24 2.84398 0.00000 -0.00002 0.00003 0.00001 2.84399 D25 0.76686 -0.00000 0.00006 -0.00002 0.00004 0.76690 D26 0.01057 0.00000 -0.00004 0.00016 0.00012 0.01069 D27 -3.07858 -0.00000 -0.00006 -0.00003 -0.00008 -3.07866 D28 -0.00970 0.00000 -0.00009 0.00021 0.00012 -0.00959 D29 -3.14110 0.00000 -0.00005 0.00002 -0.00002 -3.14113 D30 1.14114 -0.00001 0.00006 -0.00008 -0.00002 1.14112 D31 -0.97572 -0.00001 -0.00010 0.00009 -0.00001 -0.97572 D32 -3.02587 0.00001 -0.00024 0.00026 0.00001 -3.02585 D33 -3.05043 -0.00001 0.00009 -0.00012 -0.00002 -3.05045 D34 1.11590 -0.00001 -0.00007 0.00006 -0.00001 1.11589 D35 -0.93425 0.00001 -0.00021 0.00022 0.00001 -0.93424 D36 -0.96186 -0.00000 0.00002 -0.00001 0.00001 -0.96185 D37 -3.07872 -0.00000 -0.00014 0.00016 0.00002 -3.07869 D38 1.15432 0.00002 -0.00028 0.00033 0.00004 1.15436 D39 -0.04271 0.00000 0.00002 0.00005 0.00008 -0.04264 D40 -3.13043 0.00001 0.00001 0.00002 0.00004 -3.13039 D41 2.00167 0.00000 0.00010 -0.00004 0.00006 2.00173 D42 -1.08605 0.00001 0.00009 -0.00007 0.00002 -1.08603 D43 -2.18398 -0.00001 0.00017 -0.00016 0.00000 -2.18398 D44 1.01149 -0.00001 0.00016 -0.00019 -0.00003 1.01145 D45 0.11400 -0.00000 -0.00010 -0.00013 -0.00023 0.11377 D46 -3.02505 -0.00000 -0.00012 -0.00007 -0.00020 -3.02525 D47 -1.92904 -0.00001 0.00009 -0.00032 -0.00023 -1.92927 D48 1.21510 -0.00001 0.00007 -0.00026 -0.00019 1.21490 D49 2.25485 0.00001 -0.00001 -0.00018 -0.00020 2.25465 D50 -0.88420 0.00001 -0.00004 -0.00013 -0.00016 -0.88436 D51 -3.11148 0.00000 -0.00015 0.00006 -0.00009 -3.11157 D52 -0.02682 -0.00000 0.00002 -0.00007 -0.00005 -0.02687 D53 -0.02159 -0.00000 -0.00014 0.00009 -0.00005 -0.02164 D54 3.06307 -0.00000 0.00003 -0.00004 -0.00001 3.06306 D55 0.05242 0.00000 0.00037 -0.00025 0.00012 0.05254 D56 -3.12663 -0.00000 0.00029 -0.00016 0.00013 -3.12650 D57 -3.03629 0.00000 0.00035 -0.00027 0.00008 -3.03621 D58 0.06785 -0.00000 0.00028 -0.00019 0.00009 0.06794 D59 3.13908 -0.00000 0.00010 -0.00026 -0.00016 3.13892 D60 -0.05178 0.00000 -0.00010 0.00010 0.00000 -0.05177 D61 0.05225 0.00000 -0.00006 -0.00014 -0.00020 0.05205 D62 -3.13861 0.00000 -0.00025 0.00022 -0.00004 -3.13864 D63 -3.10977 0.00000 0.00000 0.00017 0.00018 -3.10959 D64 0.08241 0.00000 0.00001 0.00014 0.00016 0.08256 D65 0.08180 -0.00000 0.00020 -0.00020 0.00001 0.08181 D66 -3.00921 -0.00000 0.00021 -0.00022 -0.00001 -3.00922 D67 -0.03604 -0.00000 -0.00007 0.00010 0.00003 -0.03601 D68 3.05251 0.00000 -0.00009 0.00014 0.00005 3.05255 D69 3.06481 -0.00000 -0.00025 0.00018 -0.00007 3.06474 D70 -0.03853 0.00000 -0.00017 0.00009 -0.00008 -0.03861 D71 0.07551 0.00000 -0.00021 0.00008 -0.00013 0.07538 D72 -3.12553 0.00001 -0.00019 0.00028 0.00010 -3.12543 D73 -3.06859 -0.00000 -0.00018 0.00002 -0.00017 -3.06875 D74 0.01356 0.00001 -0.00016 0.00023 0.00006 0.01362 D75 0.00443 -0.00001 0.00019 -0.00050 -0.00031 0.00412 D76 3.13524 -0.00001 0.00014 -0.00030 -0.00016 3.13508 D77 -3.12866 -0.00000 0.00001 -0.00012 -0.00011 -3.12877 D78 0.00215 0.00000 -0.00004 0.00007 0.00004 0.00219 D79 -3.06571 -0.00001 -0.00060 -0.00031 -0.00091 -3.06662 D80 0.07557 -0.00001 -0.00060 -0.00027 -0.00088 0.07469 D81 0.08727 -0.00001 -0.00055 -0.00052 -0.00107 0.08620 D82 -3.05464 -0.00001 -0.00055 -0.00048 -0.00103 -3.05567 D83 -3.13894 0.00000 -0.00001 0.00002 0.00000 -3.13894 D84 0.00894 -0.00000 -0.00006 -0.00001 -0.00007 0.00887 D85 0.00296 -0.00000 -0.00001 -0.00002 -0.00003 0.00293 D86 -3.13234 -0.00000 -0.00005 -0.00005 -0.00010 -3.13244 D87 3.13918 -0.00000 0.00001 -0.00001 -0.00000 3.13918 D88 -0.00098 -0.00000 0.00001 -0.00002 -0.00001 -0.00099 D89 -0.00271 0.00000 0.00001 0.00002 0.00003 -0.00268 D90 3.14031 0.00000 0.00001 0.00001 0.00002 3.14033 D91 -0.00105 0.00000 0.00001 0.00002 0.00003 -0.00102 D92 -3.14065 -0.00000 -0.00001 -0.00000 -0.00002 -3.14067 D93 3.13439 0.00000 0.00005 0.00005 0.00010 3.13449 D94 -0.00521 0.00000 0.00003 0.00002 0.00005 -0.00516 D95 -0.00114 -0.00000 -0.00001 -0.00002 -0.00003 -0.00117 D96 3.14115 -0.00000 -0.00002 -0.00005 -0.00008 3.14107 D97 3.13847 -0.00000 0.00001 0.00000 0.00002 3.13848 D98 -0.00243 -0.00000 0.00000 -0.00003 -0.00003 -0.00246 D99 0.00139 0.00000 0.00001 0.00002 0.00003 0.00142 D100 -3.14103 0.00000 0.00002 -0.00000 0.00001 -3.14102 D101 -3.14091 0.00000 0.00002 0.00006 0.00008 -3.14083 D102 -0.00014 0.00000 0.00003 0.00003 0.00006 -0.00008 D103 0.00056 -0.00000 -0.00001 -0.00002 -0.00003 0.00053 D104 3.14071 -0.00000 -0.00001 -0.00001 -0.00002 3.14069 D105 -3.14020 0.00000 -0.00001 0.00000 -0.00001 -3.14021 D106 -0.00005 0.00000 -0.00002 0.00001 -0.00000 -0.00006 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004204 0.000006 NO RMS Displacement 0.000702 0.000004 NO Predicted change in Energy=-1.024274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181462 5.355300 7.720210 2 9 0 -0.338896 7.436901 1.426758 3 9 0 2.936267 10.161678 4.812677 4 8 0 2.697998 5.929620 5.036354 5 1 0 1.751416 5.740519 4.977769 6 7 0 5.193407 6.066931 1.655832 7 7 0 4.922070 8.134752 2.534162 8 7 0 4.745155 7.187389 3.483028 9 7 0 1.867633 7.728049 8.746959 10 7 0 -0.076486 9.141791 15.961474 11 6 0 5.188416 7.412272 1.460929 12 6 0 4.906430 5.964843 2.941273 13 6 0 4.395532 7.544639 4.835492 14 6 0 2.889397 7.321681 5.128815 15 6 0 2.002711 8.105565 4.106927 16 6 0 1.189186 7.406183 3.209588 17 6 0 0.439165 8.123188 2.288666 18 6 0 0.426598 9.519293 2.272143 19 6 0 1.259624 10.210671 3.137152 20 6 0 2.037632 9.498065 4.010825 21 6 0 2.535706 7.844465 6.466531 22 6 0 2.185514 7.123129 7.590915 23 6 0 1.759613 5.503357 9.342699 24 6 0 1.635294 6.850249 9.728560 25 6 0 1.270934 7.319330 11.074510 26 6 0 1.108514 6.427738 12.143894 27 6 0 0.761791 6.892057 13.403174 28 6 0 0.573091 8.265545 13.609391 29 6 0 0.735633 9.166600 12.546972 30 6 0 1.081912 8.691825 11.292713 31 6 0 0.214766 8.748592 14.906640 32 1 0 5.393067 7.874086 0.504265 33 1 0 4.807713 5.054729 3.514772 34 1 0 1.161692 6.323642 3.172264 35 1 0 -0.278536 10.018823 1.607396 36 1 0 2.546723 8.922291 6.592364 37 1 0 1.611234 4.620491 9.949914 38 1 0 1.256373 5.362146 12.007135 39 1 0 0.638409 6.197565 14.226717 40 1 0 0.589505 10.228853 12.709557 41 1 0 1.208935 9.380613 10.465238 42 1 0 4.652756 8.592081 4.976817 43 1 0 4.969643 6.928462 5.531526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091743 0.000000 3 F 5.667871 5.442018 0.000000 4 O 2.792801 4.952151 4.244658 0.000000 5 H 2.802556 4.456096 4.580151 0.967061 0.000000 6 N 6.808444 5.704004 5.641570 4.204028 4.794696 7 N 6.490870 5.421356 3.639158 4.008749 4.664399 8 N 5.280415 5.489816 3.726451 2.861058 3.645566 9 N 2.604350 7.651071 4.747958 4.206239 4.262696 10 N 9.346351 14.636717 11.593642 11.720668 11.642665 11 C 7.242341 5.527472 4.885245 4.602619 5.193832 12 C 5.534910 5.654569 4.999712 3.044302 3.761881 13 C 4.244634 5.834885 2.996476 2.351650 3.204129 14 C 3.329137 4.913286 2.857923 1.408197 1.953942 15 C 4.544417 3.621263 2.365843 2.466170 2.532776 16 C 5.053360 2.348289 3.635236 2.791742 2.493392 17 C 6.340227 1.348797 4.094093 4.178978 3.824969 18 C 7.078123 2.374240 3.628417 5.068123 4.832669 19 C 6.740093 3.629672 2.370848 4.899316 4.859218 20 C 5.562619 4.071079 1.375099 3.771153 3.890508 21 C 2.809474 5.816249 2.874920 2.395491 2.694088 22 C 1.772556 6.668428 4.185095 2.865814 2.988074 23 C 1.682958 8.414539 6.603452 4.427965 4.371376 24 C 2.562547 8.553450 6.068279 4.898337 4.880062 25 C 3.992218 9.781846 7.075510 6.358234 6.316151 26 C 4.676572 10.861419 8.427915 7.300118 7.227652 27 C 6.055837 12.039224 9.445391 8.641693 8.561124 28 C 6.763049 12.244792 9.303876 9.136123 9.070232 29 C 6.317758 11.305115 8.102610 8.410607 8.370346 30 C 5.010408 10.046423 6.898549 7.027343 7.002640 31 C 8.187008 13.554863 10.549478 10.561042 10.487721 32 H 8.290269 5.822158 5.461809 5.619980 6.150282 33 H 4.967217 6.043354 5.591762 2.744366 3.457111 34 H 4.760402 2.556932 4.535481 2.447512 1.986870 35 H 8.072580 2.588938 4.541937 6.110572 5.812401 36 H 3.758841 6.100547 2.203432 3.376409 3.655559 37 H 2.415923 9.185824 7.671485 5.199803 5.098661 38 H 4.385608 10.899261 8.810096 7.140875 7.056927 39 H 6.739811 12.896900 10.469885 9.422127 9.326881 40 H 7.153980 11.660124 8.238478 9.044733 9.015306 41 H 4.968313 9.373790 5.961979 6.602988 6.607336 42 H 4.910220 6.233294 2.331719 3.303532 4.068068 43 H 3.878032 6.729652 3.886521 2.530465 3.474887 6 7 8 9 10 6 N 0.000000 7 N 2.262957 0.000000 8 N 2.189749 1.352459 0.000000 9 N 8.006508 6.934972 6.023405 0.000000 10 N 15.552425 14.362882 13.519597 7.604439 0.000000 11 C 1.359395 1.320889 2.082292 8.013335 15.523409 12 C 1.321036 2.207824 1.346895 6.785953 14.298534 13 C 3.595895 2.433432 1.441881 4.660846 12.096996 14 C 4.352525 3.394860 2.484046 3.781547 11.377862 15 C 4.510481 3.316188 2.958597 4.657323 12.080029 16 C 4.499060 3.862828 3.573171 5.588055 12.931545 17 C 5.218380 4.489637 4.565498 6.626176 13.720391 18 C 5.917864 4.711144 5.055092 6.870835 13.703772 19 C 5.902503 4.252829 4.626964 6.164660 12.937965 20 C 5.222795 3.515557 3.598399 5.058935 12.141435 21 C 5.776316 4.608962 3.770239 2.379123 9.932801 22 C 6.737075 5.838054 4.840519 1.342912 8.902690 23 C 8.437801 7.954970 6.788605 2.305608 7.772879 24 C 8.856789 8.013253 6.985096 1.337182 6.857883 25 C 10.279387 9.323801 8.349744 2.437334 5.386958 26 C 11.261261 10.478744 9.424056 3.715675 4.831586 27 C 12.582531 11.704171 10.694096 4.858200 3.508406 28 C 13.002646 11.899219 11.005079 5.060434 2.592692 29 C 12.169496 10.901712 10.106860 4.217933 3.509840 30 C 10.801109 9.579633 8.756361 2.833212 4.831323 31 C 14.407015 13.251933 12.387925 6.458727 1.162801 32 H 2.152157 2.100064 3.124800 8.966160 16.445315 33 H 2.151504 3.234381 2.133813 6.570121 13.981412 34 H 4.315112 4.222291 3.699167 5.792057 13.154426 35 H 6.749960 5.608469 6.064032 7.799169 14.382265 36 H 6.287079 4.767756 4.184610 2.555320 9.731887 37 H 9.149642 8.849014 7.630926 3.342119 7.709047 38 H 11.097136 10.529098 9.389542 4.074296 5.630189 39 H 13.371321 12.602313 11.544347 5.820749 3.491264 40 H 12.676843 11.255889 10.566398 4.856935 3.492880 41 H 10.220673 8.845423 8.128120 2.473325 5.649597 42 H 4.206855 2.499648 2.052584 4.766281 11.972076 43 H 3.976596 3.231345 2.076964 4.538812 11.796018 11 12 13 14 15 11 C 0.000000 12 C 2.089494 0.000000 13 C 3.468985 2.518896 0.000000 14 C 4.329790 3.270286 1.550546 0.000000 15 C 4.198890 3.791177 2.563403 1.563631 0.000000 16 C 4.364824 3.995917 3.597692 2.565403 1.398633 17 C 4.872980 5.004079 4.740663 3.835688 2.398137 18 C 5.269963 5.757668 5.120786 4.365255 2.801641 19 C 5.106483 5.600412 4.452640 3.868999 2.433951 20 C 4.558502 4.675211 3.171063 2.590763 1.396249 21 C 5.681524 4.645509 2.491814 1.479149 2.433102 22 C 6.832112 5.510370 3.557275 2.568425 3.624468 23 C 8.804712 7.147984 5.606231 4.726471 5.851828 24 C 9.016334 7.586273 5.660673 4.790895 5.771791 25 C 10.381534 9.011161 6.981349 6.162039 7.049885 26 C 11.477833 9.966277 8.091027 7.292600 8.258785 27 C 12.746876 11.291108 9.329261 8.554314 9.456885 28 C 13.023610 11.742223 9.597503 8.841737 9.610735 29 C 12.074986 10.950628 8.688645 7.941755 8.600327 30 C 10.731478 9.581749 7.347913 6.567948 7.268225 31 C 14.398267 13.150322 10.970704 10.236972 10.965584 32 H 1.081832 3.133853 4.456808 5.287720 4.952502 33 H 3.149796 1.080257 2.848482 3.379962 4.186440 34 H 4.508690 3.768972 3.835998 2.794483 2.180861 35 H 6.058310 6.715493 6.195894 5.450759 3.887455 36 H 5.965763 5.257868 2.898727 2.195758 2.672150 37 H 9.625650 7.860448 6.516155 5.672136 6.814653 38 H 11.440561 9.791630 8.127119 7.336064 8.396228 39 H 13.606741 12.067784 10.204200 9.439407 10.388066 40 H 12.474564 11.499435 9.148320 8.438531 8.972778 41 H 10.039334 9.052569 6.724526 5.961591 6.533295 42 H 3.747045 3.333191 1.087782 2.178636 2.831280 43 H 4.105081 2.764411 1.092585 2.155045 3.495388 16 17 18 19 20 16 C 0.000000 17 C 1.387345 0.000000 18 C 2.434251 1.396260 0.000000 19 C 2.806308 2.398055 1.385704 0.000000 20 C 2.395372 2.722354 2.370420 1.369821 0.000000 21 C 3.551462 4.682705 4.984603 4.279262 3.002160 22 C 4.502090 5.671305 6.093006 5.497836 4.298748 23 C 6.446797 7.639796 8.239990 7.804974 6.668124 24 C 6.557825 7.642194 8.011423 7.408120 6.313898 25 C 7.865827 8.861664 9.112322 8.447582 7.431714 26 C 8.988086 10.022380 10.366976 9.770099 8.742825 27 C 10.215487 11.187138 11.441790 10.800567 9.830324 28 C 10.453419 11.322412 11.407302 10.673455 9.787567 29 C 9.512703 10.315495 10.285524 9.482055 8.641231 30 C 8.185432 9.044852 9.082116 8.297690 7.388459 31 C 11.814084 12.635457 12.659754 11.905892 11.072640 32 H 5.020988 5.271365 5.522492 5.429280 5.117833 33 H 4.326223 5.477498 6.377353 6.270190 5.259530 34 H 1.083533 2.130999 3.400407 3.888421 3.398148 35 H 3.398105 2.138377 1.090245 2.177818 3.378208 36 H 3.947742 4.858208 4.849294 3.905770 2.693517 37 H 7.305491 8.505137 9.184214 8.819721 7.697099 38 H 9.032134 10.136066 10.617932 10.108651 9.036436 39 H 11.096902 12.093998 12.409294 11.809716 10.826614 40 H 9.928570 10.632563 10.462773 9.595850 8.848676 41 H 7.519523 8.308430 8.231530 7.375122 6.508455 42 H 4.065190 5.019997 5.102489 4.185398 2.931352 43 H 4.462227 5.698135 6.162405 5.501833 4.184744 21 22 23 24 25 21 C 0.000000 22 C 1.381014 0.000000 23 C 3.788859 2.423592 0.000000 24 C 3.527045 2.224125 1.406578 0.000000 25 C 4.807171 3.606992 2.556508 1.471182 0.000000 26 C 6.022993 4.730023 3.020779 2.507958 1.401748 27 C 7.222940 5.988550 4.405859 3.777239 2.421665 28 C 7.419543 6.334594 5.219404 4.265229 2.794267 29 C 6.477659 5.553416 4.973454 3.757435 2.422209 30 C 5.111123 4.169179 3.798442 2.478751 1.402528 31 C 8.799980 7.748923 6.623862 5.695096 4.224157 32 H 6.611657 7.814918 9.845825 10.012828 11.359130 33 H 4.653765 5.269644 6.592186 7.204117 8.647940 34 H 3.879820 4.605634 6.253371 6.594439 7.965477 35 H 6.021543 7.089364 9.185772 8.925016 9.965660 36 H 1.085203 2.089153 4.457914 3.867789 4.928160 37 H 4.835557 3.486814 1.081748 2.240848 2.943510 38 H 6.204587 4.844313 2.715218 2.747715 2.168080 39 H 8.156746 6.876341 5.058918 4.653298 3.405121 40 H 6.960487 6.196230 5.919054 4.625471 3.406325 41 H 4.484388 3.783078 4.073875 2.669685 2.150336 42 H 2.694454 3.883119 6.080413 5.892209 7.087911 43 H 2.763575 3.468480 5.182688 5.360886 6.675171 26 27 28 29 30 26 C 0.000000 27 C 1.386216 0.000000 28 C 2.410787 1.401642 0.000000 29 C 2.793363 2.430496 1.402518 0.000000 30 C 2.418947 2.792075 2.409898 1.385094 0.000000 31 C 3.717246 2.450789 1.429891 2.452360 3.716938 32 H 12.487205 13.740267 13.968885 12.976482 11.646690 33 H 9.488466 10.840930 11.408010 10.727067 9.359831 34 H 8.972391 10.254488 10.632547 9.805564 8.459098 35 H 11.217736 12.247421 12.159241 11.019489 9.870011 36 H 6.253858 7.327685 7.318826 6.228731 4.928699 37 H 2.886593 4.219783 5.268390 5.308342 4.319613 38 H 1.084459 2.129358 3.385827 3.877689 3.409926 39 H 2.147586 1.084327 2.159143 3.412648 3.876390 40 H 3.877863 3.412476 2.159757 1.084513 2.147642 41 H 3.398153 3.876121 3.396082 2.145561 1.084103 42 H 8.283299 9.435740 9.553619 8.542902 7.256131 43 H 7.673491 8.925815 9.293512 8.494268 7.170438 31 32 33 34 35 31 C 0.000000 32 H 15.329970 0.000000 33 H 12.826319 4.165881 0.000000 34 H 12.019677 5.237044 3.875683 0.000000 35 H 13.368871 6.163106 7.358685 4.263500 0.000000 36 H 8.636862 6.801865 5.435227 4.513133 5.833899 37 H 6.600036 10.682155 7.198409 7.002810 10.114882 38 H 4.578220 12.479508 9.210144 8.887541 11.497616 39 H 2.673856 14.619275 11.551404 11.067549 13.217036 40 H 2.675589 13.326226 11.362611 10.321726 11.138024 41 H 4.594983 10.908601 8.942788 7.907893 9.004513 42 H 10.877576 4.589913 3.830724 4.537593 6.140540 43 H 10.668388 5.132918 2.757607 4.520223 7.245171 36 37 38 39 40 36 H 0.000000 37 H 5.536585 0.000000 38 H 6.607525 2.215431 0.000000 39 H 8.327613 4.660965 2.450785 0.000000 40 H 6.554225 6.333505 4.962152 4.307604 0.000000 41 H 4.122971 4.804807 4.304390 4.960445 2.477937 42 H 2.674772 7.053799 8.449454 10.363848 8.887312 43 H 3.312291 6.010640 7.627269 9.741670 9.033400 41 42 43 41 H 0.000000 42 H 6.527209 0.000000 43 H 6.670643 1.782062 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150663 0.0583471 0.0551684 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5412849283 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000601 -0.000436 0.000296 Rot= 1.000000 0.000008 -0.000004 -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= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2156 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3092 2942. Error on total polarization charges = 0.01014 SCF Done: E(RAPF) = -1753.54762633 A.U. after 8 cycles NFock= 8 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 0.000015849 0.000011927 -0.000015361 2 9 -0.000007303 0.000005875 0.000001787 3 9 -0.000005015 -0.000011779 -0.000003928 4 8 0.000023772 0.000030372 -0.000001720 5 1 -0.000022314 -0.000004316 0.000005376 6 7 -0.000016301 -0.000003093 -0.000007701 7 7 -0.000017869 0.000021969 0.000013745 8 7 0.000004626 0.000012023 -0.000021560 9 7 -0.000010213 0.000002321 0.000013624 10 7 -0.000008985 -0.000006197 -0.000016729 11 6 0.000011285 -0.000033252 0.000030235 12 6 0.000008522 0.000002365 -0.000005556 13 6 -0.000000052 0.000016815 -0.000007354 14 6 0.000007090 -0.000073498 0.000019723 15 6 -0.000013962 0.000058716 -0.000004805 16 6 -0.000011485 -0.000022810 -0.000000913 17 6 0.000015212 0.000012921 0.000010381 18 6 -0.000004527 -0.000013221 -0.000005504 19 6 -0.000015844 0.000002528 -0.000021613 20 6 0.000022987 -0.000015940 0.000033308 21 6 0.000006595 0.000016500 -0.000019071 22 6 -0.000008793 -0.000019680 -0.000007813 23 6 -0.000010419 -0.000010246 0.000018783 24 6 0.000006229 0.000010444 -0.000011310 25 6 0.000006969 -0.000003078 -0.000003899 26 6 -0.000006519 0.000009123 0.000011539 27 6 0.000004270 -0.000000766 -0.000016914 28 6 -0.000010795 0.000001168 -0.000007693 29 6 0.000001973 -0.000013956 -0.000001387 30 6 0.000006261 0.000007057 0.000005399 31 6 0.000027968 0.000009880 0.000029759 32 1 -0.000002908 -0.000000258 0.000000874 33 1 -0.000001718 -0.000007337 -0.000008162 34 1 -0.000002768 0.000002009 -0.000014051 35 1 0.000000714 0.000008399 0.000001974 36 1 0.000004760 0.000002595 0.000003422 37 1 0.000001807 -0.000001718 -0.000000036 38 1 -0.000001217 -0.000004364 -0.000001220 39 1 0.000000563 -0.000002349 0.000004411 40 1 0.000001769 0.000003754 0.000002705 41 1 0.000002352 -0.000000291 0.000000114 42 1 -0.000003783 0.000006318 -0.000001288 43 1 0.000001219 -0.000006929 -0.000001572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073498 RMS 0.000014543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029302 RMS 0.000007666 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= -7.06D-08 DEPred=-1.02D-07 R= 6.89D-01 Trust test= 6.89D-01 RLast= 2.87D-03 DXMaxT set to 1.38D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00251 0.00276 0.00860 0.01146 0.01180 Eigenvalues --- 0.01325 0.01472 0.01558 0.01704 0.01781 Eigenvalues --- 0.01789 0.01825 0.02014 0.02043 0.02063 Eigenvalues --- 0.02066 0.02093 0.02127 0.02134 0.02169 Eigenvalues --- 0.02171 0.02176 0.02199 0.02206 0.02224 Eigenvalues --- 0.02235 0.02280 0.02316 0.02338 0.02393 Eigenvalues --- 0.02469 0.02502 0.02527 0.03447 0.04482 Eigenvalues --- 0.05495 0.05960 0.06512 0.07075 0.07504 Eigenvalues --- 0.07842 0.08466 0.09413 0.11926 0.12950 Eigenvalues --- 0.15729 0.15885 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16052 0.16149 Eigenvalues --- 0.16316 0.17719 0.20146 0.22039 0.22137 Eigenvalues --- 0.22895 0.23009 0.23560 0.23580 0.23695 Eigenvalues --- 0.23854 0.24030 0.24391 0.24874 0.24985 Eigenvalues --- 0.25021 0.25098 0.25180 0.25774 0.25842 Eigenvalues --- 0.27170 0.27914 0.31187 0.33068 0.34198 Eigenvalues --- 0.34350 0.34932 0.35043 0.35072 0.35307 Eigenvalues --- 0.35360 0.35414 0.35440 0.35520 0.35647 Eigenvalues --- 0.35789 0.35879 0.36009 0.36649 0.37921 Eigenvalues --- 0.39818 0.41004 0.41642 0.41803 0.42358 Eigenvalues --- 0.43307 0.44203 0.44392 0.45403 0.45629 Eigenvalues --- 0.46535 0.46656 0.46728 0.46944 0.48408 Eigenvalues --- 0.49017 0.49496 0.51488 0.52115 0.52215 Eigenvalues --- 0.53709 0.53818 0.54297 0.55545 0.56824 Eigenvalues --- 0.60223 0.67332 1.26405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.09053202D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16727 0.08976 -0.16522 -0.10145 -0.01645 RFO-DIIS coefs: 0.02795 0.00083 -0.00550 0.00282 Iteration 1 RMS(Cart)= 0.00069645 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34965 -0.00001 -0.00004 -0.00001 -0.00004 3.34960 R2 3.18033 0.00002 -0.00007 0.00007 -0.00000 3.18033 R3 2.54886 0.00000 0.00002 -0.00001 0.00001 2.54887 R4 2.59856 -0.00001 0.00002 -0.00004 -0.00002 2.59854 R5 1.82748 0.00002 -0.00001 0.00003 0.00002 1.82750 R6 2.66111 -0.00003 -0.00000 -0.00004 -0.00004 2.66107 R7 2.56889 -0.00001 0.00000 -0.00002 -0.00001 2.56887 R8 2.49640 -0.00002 0.00005 -0.00004 0.00001 2.49641 R9 2.55578 -0.00002 0.00003 -0.00004 -0.00001 2.55577 R10 2.49612 0.00001 0.00000 0.00000 0.00000 2.49612 R11 2.54526 0.00001 -0.00004 0.00003 -0.00001 2.54526 R12 2.72476 -0.00001 0.00003 -0.00003 0.00000 2.72476 R13 2.53774 0.00001 0.00002 -0.00000 0.00001 2.53775 R14 2.52691 -0.00001 -0.00002 -0.00000 -0.00002 2.52689 R15 2.19738 -0.00001 0.00000 -0.00001 -0.00001 2.19737 R16 2.04437 -0.00000 0.00001 -0.00001 0.00000 2.04437 R17 2.04139 0.00000 0.00001 0.00000 0.00001 2.04140 R18 2.93011 -0.00000 0.00002 -0.00002 -0.00000 2.93011 R19 2.05561 0.00001 0.00001 0.00001 0.00002 2.05563 R20 2.06469 0.00000 0.00001 0.00001 0.00001 2.06470 R21 2.95483 0.00002 -0.00012 0.00013 0.00001 2.95484 R22 2.79519 -0.00001 -0.00001 -0.00001 -0.00002 2.79517 R23 2.64303 0.00002 -0.00001 0.00004 0.00003 2.64307 R24 2.63853 -0.00002 0.00001 -0.00003 -0.00001 2.63851 R25 2.62170 -0.00000 0.00001 -0.00000 0.00000 2.62171 R26 2.04758 -0.00000 0.00001 -0.00000 0.00001 2.04759 R27 2.63855 -0.00001 -0.00003 0.00000 -0.00003 2.63851 R28 2.61860 -0.00001 0.00005 -0.00004 0.00001 2.61861 R29 2.06026 0.00000 0.00001 0.00000 0.00001 2.06027 R30 2.58859 0.00002 0.00003 0.00002 0.00004 2.58863 R31 2.60974 0.00000 -0.00003 0.00002 -0.00000 2.60974 R32 2.05074 0.00000 0.00001 0.00000 0.00001 2.05075 R33 2.65805 0.00001 0.00005 -0.00001 0.00004 2.65808 R34 2.04421 0.00000 0.00001 -0.00000 0.00001 2.04422 R35 2.78013 0.00000 -0.00003 0.00001 -0.00002 2.78011 R36 2.64892 0.00000 -0.00001 0.00001 -0.00000 2.64892 R37 2.65039 0.00000 -0.00002 0.00002 -0.00000 2.65039 R38 2.61957 -0.00001 0.00002 -0.00002 -0.00000 2.61956 R39 2.04933 0.00000 -0.00000 0.00001 0.00001 2.04934 R40 2.64872 -0.00000 -0.00002 0.00001 -0.00001 2.64871 R41 2.04908 0.00000 -0.00000 0.00001 0.00001 2.04909 R42 2.65037 -0.00001 -0.00000 -0.00001 -0.00001 2.65036 R43 2.70210 0.00001 0.00001 0.00001 0.00002 2.70212 R44 2.61745 -0.00000 0.00002 -0.00001 0.00001 2.61745 R45 2.04943 0.00000 -0.00000 0.00001 0.00001 2.04944 R46 2.04866 0.00000 0.00000 -0.00000 0.00000 2.04866 A1 1.55395 0.00000 -0.00000 0.00000 0.00000 1.55395 A2 1.90744 0.00000 -0.00003 0.00002 -0.00001 1.90743 A3 1.78769 -0.00001 0.00007 -0.00008 -0.00001 1.78768 A4 1.78573 -0.00002 0.00009 -0.00012 -0.00003 1.78570 A5 1.91553 0.00001 -0.00004 0.00007 0.00002 1.91556 A6 2.11325 -0.00001 0.00006 -0.00006 0.00000 2.11325 A7 2.25391 -0.00000 -0.00002 -0.00001 -0.00003 2.25388 A8 1.95774 0.00000 -0.00001 -0.00000 -0.00001 1.95773 A9 2.01037 0.00003 -0.00010 0.00013 0.00002 2.01040 A10 2.15144 -0.00001 0.00004 -0.00005 -0.00002 2.15142 A11 2.12135 -0.00001 0.00007 -0.00007 -0.00001 2.12134 A12 1.92544 0.00000 -0.00001 0.00000 -0.00001 1.92543 A13 2.21623 -0.00001 0.00004 -0.00006 -0.00002 2.21621 A14 2.14151 0.00001 -0.00002 0.00005 0.00003 2.14154 A15 1.95773 -0.00000 0.00001 -0.00002 -0.00002 1.95771 A16 1.87874 0.00000 -0.00003 0.00004 0.00001 1.87875 A17 1.90753 -0.00000 0.00000 -0.00003 -0.00003 1.90749 A18 1.92152 -0.00000 0.00003 -0.00002 0.00001 1.92153 A19 1.88473 0.00000 0.00001 0.00001 0.00002 1.88475 A20 1.91349 0.00000 -0.00002 0.00004 0.00002 1.91351 A21 1.83563 0.00000 -0.00000 0.00005 0.00005 1.83568 A22 1.95583 0.00001 -0.00001 0.00006 0.00005 1.95588 A23 1.95656 0.00000 -0.00008 0.00014 0.00005 1.95661 A24 1.93383 -0.00001 0.00004 -0.00009 -0.00005 1.93377 A25 1.93107 0.00000 -0.00001 -0.00004 -0.00005 1.93102 A26 1.85278 -0.00001 0.00006 -0.00012 -0.00005 1.85273 A27 2.09261 0.00002 0.00003 0.00001 0.00004 2.09265 A28 2.13031 -0.00003 0.00002 -0.00006 -0.00004 2.13028 A29 2.05906 0.00001 -0.00005 0.00004 -0.00000 2.05906 A30 2.07362 -0.00001 0.00001 -0.00003 -0.00002 2.07360 A31 2.13702 0.00002 0.00002 0.00005 0.00008 2.13710 A32 2.07118 -0.00001 -0.00003 -0.00003 -0.00006 2.07112 A33 2.06357 0.00000 -0.00001 0.00000 -0.00000 2.06357 A34 2.08979 -0.00001 0.00001 -0.00003 -0.00002 2.08977 A35 2.12879 0.00001 -0.00000 0.00003 0.00003 2.12881 A36 2.07840 -0.00000 0.00005 -0.00004 0.00001 2.07841 A37 2.06141 0.00001 -0.00005 0.00006 0.00002 2.06143 A38 2.14220 -0.00001 -0.00001 -0.00002 -0.00003 2.14218 A39 2.07147 0.00000 -0.00011 0.00008 -0.00003 2.07144 A40 2.04598 -0.00001 -0.00005 0.00002 -0.00003 2.04596 A41 2.08522 0.00001 -0.00003 0.00003 0.00001 2.08523 A42 2.15139 -0.00000 0.00008 -0.00007 0.00002 2.15140 A43 2.22983 -0.00000 -0.00004 0.00005 0.00001 2.22984 A44 2.04145 0.00000 0.00003 -0.00001 0.00002 2.04147 A45 2.01190 -0.00000 0.00001 -0.00004 -0.00003 2.01187 A46 1.96700 0.00000 0.00002 0.00000 0.00002 1.96702 A47 2.19063 0.00000 -0.00002 0.00004 0.00002 2.19065 A48 2.12424 -0.00000 0.00001 -0.00004 -0.00003 2.12421 A49 1.95074 -0.00001 0.00002 -0.00003 -0.00001 1.95073 A50 2.09872 0.00000 -0.00003 0.00001 -0.00002 2.09870 A51 2.23370 0.00001 0.00001 0.00002 0.00003 2.23372 A52 1.99529 0.00000 -0.00003 0.00002 -0.00000 1.99529 A53 2.10055 -0.00001 -0.00000 -0.00002 -0.00003 2.10052 A54 2.18729 0.00000 0.00003 -0.00000 0.00003 2.18732 A55 2.12216 0.00000 0.00000 -0.00000 0.00000 2.12216 A56 2.08029 0.00000 -0.00001 0.00001 0.00000 2.08029 A57 2.08074 -0.00000 0.00000 -0.00001 -0.00001 2.08074 A58 2.10478 0.00000 -0.00000 0.00001 0.00000 2.10478 A59 2.10946 -0.00000 0.00001 -0.00001 0.00000 2.10946 A60 2.06893 -0.00000 -0.00001 0.00000 -0.00001 2.06893 A61 2.08927 0.00000 0.00000 0.00001 0.00001 2.08928 A62 2.09888 -0.00000 -0.00000 0.00000 -0.00000 2.09888 A63 2.09504 -0.00000 0.00000 -0.00001 -0.00001 2.09503 A64 2.09728 -0.00000 -0.00000 -0.00001 -0.00001 2.09727 A65 2.09238 0.00000 0.00000 0.00001 0.00001 2.09239 A66 2.09353 0.00000 -0.00000 0.00000 0.00000 2.09353 A67 2.08830 0.00000 -0.00000 0.00001 0.00001 2.08831 A68 2.09450 -0.00000 0.00000 -0.00001 -0.00001 2.09449 A69 2.10039 -0.00000 0.00000 -0.00000 0.00000 2.10039 A70 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A71 2.07968 0.00000 0.00001 0.00000 0.00001 2.07969 A72 2.09751 0.00000 -0.00001 0.00000 -0.00001 2.09750 A73 3.14193 0.00000 0.00002 0.00000 0.00002 3.14195 A74 3.14175 -0.00003 -0.00009 -0.00029 -0.00038 3.14137 D1 -0.00704 0.00001 0.00008 0.00002 0.00011 -0.00694 D2 3.07995 0.00000 0.00017 -0.00001 0.00016 3.08011 D3 0.00163 -0.00001 -0.00005 -0.00002 -0.00008 0.00156 D4 3.13528 -0.00000 0.00001 0.00002 0.00003 3.13531 D5 -2.88433 -0.00000 0.00046 -0.00027 0.00019 -2.88414 D6 -0.78194 -0.00000 0.00050 -0.00031 0.00019 -0.78175 D7 1.29939 -0.00001 0.00052 -0.00033 0.00019 1.29958 D8 0.00221 -0.00001 0.00002 -0.00014 -0.00013 0.00209 D9 3.13605 0.00000 -0.00002 0.00000 -0.00002 3.13603 D10 -0.00450 0.00001 -0.00002 0.00011 0.00009 -0.00441 D11 3.13909 0.00000 0.00000 0.00001 0.00001 3.13910 D12 -0.00373 -0.00000 -0.00000 -0.00004 -0.00004 -0.00377 D13 -3.11441 -0.00000 0.00005 -0.00004 0.00001 -3.11440 D14 0.00092 0.00001 -0.00001 0.00012 0.00011 0.00103 D15 -3.13306 -0.00000 0.00003 -0.00003 -0.00000 -3.13306 D16 0.00546 -0.00000 0.00001 -0.00005 -0.00003 0.00543 D17 -3.13802 0.00000 -0.00001 0.00005 0.00005 -3.13798 D18 3.11293 -0.00000 -0.00005 -0.00005 -0.00009 3.11284 D19 -0.03056 0.00000 -0.00006 0.00005 -0.00001 -0.03057 D20 1.78128 -0.00000 -0.00004 0.00003 -0.00001 1.78127 D21 -0.33511 0.00000 -0.00006 0.00005 -0.00001 -0.33512 D22 -2.41220 -0.00000 -0.00002 0.00001 -0.00002 -2.41222 D23 -1.32281 0.00000 0.00002 0.00003 0.00005 -1.32275 D24 2.84399 0.00000 -0.00000 0.00005 0.00005 2.84404 D25 0.76690 -0.00000 0.00004 0.00000 0.00004 0.76694 D26 0.01069 -0.00000 -0.00009 -0.00002 -0.00010 0.01058 D27 -3.07866 -0.00000 -0.00017 0.00001 -0.00016 -3.07882 D28 -0.00959 -0.00000 0.00005 -0.00000 0.00005 -0.00954 D29 -3.14113 0.00000 0.00002 0.00001 0.00003 -3.14109 D30 1.14112 -0.00000 -0.00002 -0.00011 -0.00013 1.14099 D31 -0.97572 -0.00001 -0.00003 -0.00016 -0.00019 -0.97592 D32 -3.02585 0.00001 -0.00013 0.00007 -0.00006 -3.02591 D33 -3.05045 0.00000 -0.00003 -0.00009 -0.00012 -3.05057 D34 1.11589 -0.00001 -0.00004 -0.00015 -0.00019 1.11570 D35 -0.93424 0.00001 -0.00014 0.00008 -0.00005 -0.93429 D36 -0.96185 0.00000 -0.00003 -0.00005 -0.00009 -0.96193 D37 -3.07869 -0.00001 -0.00004 -0.00011 -0.00015 -3.07884 D38 1.15436 0.00001 -0.00014 0.00012 -0.00002 1.15435 D39 -0.04264 -0.00000 0.00020 -0.00021 -0.00001 -0.04265 D40 -3.13039 -0.00000 0.00009 -0.00003 0.00006 -3.13033 D41 2.00173 0.00000 0.00021 -0.00016 0.00005 2.00178 D42 -1.08603 0.00000 0.00010 0.00002 0.00012 -1.08591 D43 -2.18398 -0.00001 0.00026 -0.00033 -0.00008 -2.18405 D44 1.01145 -0.00001 0.00015 -0.00015 -0.00001 1.01145 D45 0.11377 -0.00000 -0.00022 -0.00000 -0.00022 0.11354 D46 -3.02525 -0.00000 -0.00021 0.00006 -0.00014 -3.02539 D47 -1.92927 -0.00001 -0.00016 -0.00013 -0.00029 -1.92956 D48 1.21490 -0.00001 -0.00014 -0.00006 -0.00021 1.21469 D49 2.25465 0.00000 -0.00024 0.00007 -0.00016 2.25449 D50 -0.88436 0.00001 -0.00022 0.00014 -0.00008 -0.88444 D51 -3.11157 0.00000 -0.00012 0.00013 0.00000 -3.11156 D52 -0.02687 -0.00000 -0.00004 0.00000 -0.00004 -0.02691 D53 -0.02164 -0.00000 -0.00001 -0.00005 -0.00006 -0.02170 D54 3.06306 -0.00000 0.00007 -0.00017 -0.00011 3.06295 D55 0.05254 -0.00000 0.00004 0.00003 0.00007 0.05260 D56 -3.12650 -0.00000 0.00022 -0.00023 -0.00001 -3.12651 D57 -3.03621 0.00000 -0.00008 0.00021 0.00013 -3.03607 D58 0.06794 -0.00000 0.00011 -0.00005 0.00006 0.06800 D59 3.13892 0.00000 -0.00014 0.00011 -0.00003 3.13889 D60 -0.05177 0.00000 -0.00004 0.00007 0.00003 -0.05174 D61 0.05205 0.00001 -0.00022 0.00023 0.00001 0.05205 D62 -3.13864 0.00000 -0.00012 0.00019 0.00007 -3.13858 D63 -3.10959 -0.00000 0.00012 -0.00004 0.00008 -3.10952 D64 0.08256 -0.00000 0.00010 -0.00005 0.00005 0.08262 D65 0.08181 -0.00000 0.00002 -0.00000 0.00001 0.08183 D66 -3.00922 -0.00000 0.00001 -0.00001 -0.00001 -3.00922 D67 -0.03601 -0.00000 0.00007 -0.00009 -0.00002 -0.03604 D68 3.05255 -0.00000 0.00008 -0.00008 0.00000 3.05256 D69 3.06474 -0.00000 0.00005 -0.00014 -0.00009 3.06465 D70 -0.03861 0.00000 -0.00014 0.00012 -0.00001 -0.03862 D71 0.07538 0.00001 -0.00018 0.00028 0.00011 0.07549 D72 -3.12543 0.00001 -0.00008 0.00025 0.00017 -3.12526 D73 -3.06875 0.00000 -0.00019 0.00022 0.00002 -3.06873 D74 0.01362 0.00000 -0.00010 0.00018 0.00009 0.01371 D75 0.00412 0.00000 0.00002 0.00002 0.00004 0.00415 D76 3.13508 0.00000 0.00004 0.00001 0.00005 3.13513 D77 -3.12877 -0.00000 -0.00005 -0.00003 -0.00008 -3.12885 D78 0.00219 -0.00000 -0.00003 -0.00004 -0.00007 0.00212 D79 -3.06662 -0.00001 -0.00058 -0.00036 -0.00094 -3.06756 D80 0.07469 -0.00001 -0.00057 -0.00032 -0.00089 0.07381 D81 0.08620 -0.00001 -0.00060 -0.00035 -0.00095 0.08524 D82 -3.05567 -0.00001 -0.00059 -0.00031 -0.00090 -3.05658 D83 -3.13894 0.00000 -0.00001 0.00003 0.00002 -3.13892 D84 0.00887 -0.00000 -0.00005 0.00000 -0.00005 0.00883 D85 0.00293 -0.00000 -0.00001 -0.00002 -0.00003 0.00290 D86 -3.13244 -0.00000 -0.00006 -0.00004 -0.00010 -3.13254 D87 3.13918 -0.00000 0.00000 -0.00002 -0.00002 3.13916 D88 -0.00099 -0.00000 0.00000 -0.00003 -0.00003 -0.00102 D89 -0.00268 0.00000 0.00001 0.00002 0.00003 -0.00266 D90 3.14033 0.00000 0.00001 0.00001 0.00002 3.14035 D91 -0.00102 -0.00000 0.00001 0.00000 0.00001 -0.00101 D92 -3.14067 0.00000 -0.00001 -0.00000 -0.00001 -3.14068 D93 3.13449 0.00000 0.00005 0.00003 0.00008 3.13457 D94 -0.00516 0.00000 0.00004 0.00003 0.00006 -0.00510 D95 -0.00117 0.00000 0.00001 0.00001 0.00001 -0.00116 D96 3.14107 0.00000 -0.00000 0.00000 0.00000 3.14107 D97 3.13848 0.00000 0.00002 0.00001 0.00003 3.13851 D98 -0.00246 0.00000 0.00001 0.00001 0.00002 -0.00244 D99 0.00142 -0.00000 -0.00001 -0.00000 -0.00001 0.00140 D100 -3.14102 -0.00000 0.00000 -0.00001 -0.00000 -3.14103 D101 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14083 D102 -0.00008 -0.00000 0.00001 -0.00000 0.00001 -0.00007 D103 0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00052 D104 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D105 -3.14021 -0.00000 -0.00001 -0.00001 -0.00002 -3.14023 D106 -0.00006 -0.00000 -0.00001 0.00000 -0.00001 -0.00007 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004156 0.000006 NO RMS Displacement 0.000696 0.000004 NO Predicted change in Energy=-4.327893D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181998 5.355192 7.720332 2 9 0 -0.339155 7.436646 1.427150 3 9 0 2.936187 10.161509 4.812779 4 8 0 2.698518 5.929509 5.036380 5 1 0 1.751962 5.740232 4.977753 6 7 0 5.193363 6.067110 1.655679 7 7 0 4.921723 8.134973 2.533854 8 7 0 4.745209 7.187657 3.482837 9 7 0 1.867969 7.727953 8.746994 10 7 0 -0.077261 9.142020 15.961114 11 6 0 5.188104 7.412429 1.460670 12 6 0 4.906680 5.965090 2.941196 13 6 0 4.395678 7.544941 4.835316 14 6 0 2.889641 7.321588 5.128843 15 6 0 2.002678 8.105383 4.107120 16 6 0 1.189135 7.405952 3.209810 17 6 0 0.438897 8.122954 2.289060 18 6 0 0.426142 9.519041 2.272640 19 6 0 1.259209 10.210484 3.137565 20 6 0 2.037432 9.497885 4.011088 21 6 0 2.536056 7.844340 6.466587 22 6 0 2.185935 7.122994 7.590985 23 6 0 1.759905 5.503263 9.342754 24 6 0 1.635525 6.850180 9.728580 25 6 0 1.271025 7.319321 11.074462 26 6 0 1.107395 6.427675 12.143613 27 6 0 0.760537 6.892057 13.402830 28 6 0 0.572907 8.265659 13.609228 29 6 0 0.736638 9.166763 12.547040 30 6 0 1.083044 8.691930 11.292835 31 6 0 0.214446 8.748779 14.906426 32 1 0 5.392488 7.874186 0.503920 33 1 0 4.808248 5.054996 3.514784 34 1 0 1.161774 6.323410 3.172303 35 1 0 -0.279147 10.018542 1.608027 36 1 0 2.547015 8.922169 6.592446 37 1 0 1.611536 4.620388 9.949967 38 1 0 1.254342 5.361971 12.006711 39 1 0 0.636210 6.197513 14.226193 40 1 0 0.591332 10.229111 12.709765 41 1 0 1.210981 9.380770 10.465542 42 1 0 4.652636 8.592474 4.976516 43 1 0 4.970066 6.928961 5.531304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091742 0.000000 3 F 5.667747 5.441988 0.000000 4 O 2.792889 4.952319 4.244563 0.000000 5 H 2.802664 4.456161 4.580098 0.967074 0.000000 6 N 6.808462 5.704088 5.641474 4.203847 4.794399 7 N 6.490981 5.421190 3.639052 4.008659 4.664206 8 N 5.280563 5.489864 3.726273 2.861010 3.645455 9 N 2.604351 7.650906 4.747771 4.206289 4.262824 10 N 9.346379 14.636017 11.593343 11.720707 11.642699 11 C 7.242393 5.527414 4.885203 4.602477 5.193571 12 C 5.534980 5.654786 4.999560 3.044182 3.761698 13 C 4.244844 5.834892 2.996172 2.351680 3.204138 14 C 3.329157 4.913339 2.857834 1.408177 1.953927 15 C 4.544338 3.621276 2.365808 2.466201 2.532746 16 C 5.053336 2.348295 3.635216 2.791859 2.493395 17 C 6.340160 1.348804 4.094059 4.179098 3.824994 18 C 7.077995 2.374216 3.628415 5.068204 4.832684 19 C 6.739967 3.629665 2.370864 4.899373 4.859244 20 C 5.562490 4.071070 1.375088 3.771149 3.890487 21 C 2.809465 5.816269 2.874797 2.395509 2.694198 22 C 1.772532 6.668382 4.184959 2.865860 2.988201 23 C 1.682956 8.414322 6.603300 4.428040 4.371436 24 C 2.562554 8.553190 6.068091 4.898401 4.880154 25 C 3.992225 9.781466 7.075271 6.358281 6.316224 26 C 4.676581 10.860622 8.427759 7.300178 7.227558 27 C 6.055847 12.038389 9.445196 8.641744 8.561048 28 C 6.763068 12.244270 9.303594 9.136167 9.070299 29 C 6.317773 11.304981 8.102242 8.410636 8.370550 30 C 5.010420 10.046399 6.898183 7.027372 7.002874 31 C 8.187041 13.554300 10.549189 10.561094 10.487796 32 H 8.290306 5.821987 5.461825 5.619826 6.149990 33 H 4.967286 6.043693 5.591590 2.744264 3.456979 34 H 4.760554 2.556881 4.535494 2.447760 1.986975 35 H 8.072444 2.588920 4.541943 6.110670 5.812435 36 H 3.758815 6.100577 2.203323 3.376435 3.655690 37 H 2.415913 9.185581 7.671337 5.199871 5.098694 38 H 4.385618 10.898194 8.810042 7.140956 7.056697 39 H 6.739821 12.895824 10.469743 9.422186 9.326717 40 H 7.154002 11.660235 8.238040 9.044758 9.015604 41 H 4.968333 9.374171 5.961511 6.603012 6.607724 42 H 4.910456 6.233131 2.331283 3.303566 4.068071 43 H 3.878391 6.729760 3.886170 2.530570 3.475010 6 7 8 9 10 6 N 0.000000 7 N 2.262971 0.000000 8 N 2.189743 1.352454 0.000000 9 N 8.006459 6.934997 6.023436 0.000000 10 N 15.552492 14.362983 13.519732 7.604409 0.000000 11 C 1.359389 1.320891 2.082266 8.013324 15.523479 12 C 1.321041 2.207837 1.346892 6.785922 14.298630 13 C 3.595883 2.433431 1.441882 4.660905 12.097158 14 C 4.352439 3.394838 2.484031 3.781529 11.377810 15 C 4.510498 3.316152 2.958619 4.657148 12.079649 16 C 4.499073 3.862719 3.573214 5.587925 12.931104 17 C 5.218488 4.489521 4.565546 6.625948 13.719693 18 C 5.918012 4.711064 5.055123 6.870525 13.702915 19 C 5.902635 4.252789 4.626974 6.164353 12.937202 20 C 5.222841 3.515520 3.598369 5.058674 12.140910 21 C 5.776215 4.608933 3.770193 2.379105 9.932746 22 C 6.737015 5.838083 4.840553 1.342920 8.902672 23 C 8.437872 7.955131 6.788804 2.305613 7.772929 24 C 8.856814 8.013356 6.985223 1.337171 6.857889 25 C 10.279408 9.323886 8.349854 2.437299 5.386973 26 C 11.261523 10.479095 9.424453 3.715672 4.831603 27 C 12.582767 11.704483 10.694450 4.858182 3.508426 28 C 13.002676 11.899294 11.005181 5.060399 2.592700 29 C 12.169306 10.901533 10.106696 4.217871 3.509835 30 C 10.800888 9.579426 8.756162 2.833138 4.831326 31 C 14.407056 13.252009 12.388031 6.458702 1.162797 32 H 2.152144 2.100063 3.124778 8.966152 16.445376 33 H 2.151502 3.234403 2.133831 6.570080 13.981526 34 H 4.315038 4.222156 3.699238 5.792118 13.154218 35 H 6.750144 5.608390 6.064072 7.798830 14.381244 36 H 6.286986 4.767712 4.184526 2.555256 9.731757 37 H 9.149738 8.849202 7.631156 3.342134 7.709155 38 H 11.097612 10.529684 9.390193 4.074330 5.630207 39 H 13.371704 12.602783 11.544867 5.820747 3.491291 40 H 12.676504 11.255525 10.566047 4.856866 3.492858 41 H 10.220245 8.844958 8.127650 2.473226 5.649591 42 H 4.206876 2.499662 2.052598 4.766369 11.972273 43 H 3.976571 3.231333 2.076946 4.538949 11.796358 11 12 13 14 15 11 C 0.000000 12 C 2.089484 0.000000 13 C 3.468967 2.518877 0.000000 14 C 4.329743 3.270219 1.550546 0.000000 15 C 4.198907 3.791235 2.563359 1.563635 0.000000 16 C 4.364777 3.996045 3.597708 2.565448 1.398650 17 C 4.872991 5.004273 4.740636 3.835714 2.398138 18 C 5.270046 5.757843 5.120702 4.365263 2.801645 19 C 5.106594 5.600533 4.452517 3.869007 2.433975 20 C 4.558562 4.675242 3.170909 2.590735 1.396242 21 C 5.681470 4.645409 2.491762 1.479138 2.433047 22 C 6.832097 5.510330 3.557347 2.568420 3.624360 23 C 8.804811 7.148106 5.606492 4.726484 5.851652 24 C 9.016389 7.586331 5.660846 4.790888 5.771581 25 C 10.381578 9.011212 6.981497 6.162004 7.049614 26 C 11.478118 9.966596 8.091496 7.292632 8.258417 27 C 12.747129 11.291393 9.329673 8.554322 9.456494 28 C 13.023652 11.742279 9.597633 8.841688 9.610410 29 C 12.074802 10.950443 8.688474 7.941646 8.600095 30 C 10.731268 9.581531 7.347699 6.567833 7.268030 31 C 14.398314 13.150389 10.970834 10.236927 10.965251 32 H 1.081834 3.133843 4.456795 5.287677 4.952506 33 H 3.149788 1.080261 2.848481 3.379893 4.186519 34 H 4.508546 3.769102 3.836129 2.794626 2.180925 35 H 6.058413 6.715699 6.195811 5.450773 3.887464 36 H 5.965718 5.257753 2.898589 2.195765 2.672131 37 H 9.625772 7.860602 6.516449 5.672148 6.814472 38 H 11.441059 9.792185 8.127870 7.336169 8.395824 39 H 13.607142 12.068226 10.204790 9.439452 10.387628 40 H 12.474219 11.499089 9.147937 8.438382 8.972603 41 H 10.038904 9.052118 6.723988 5.961416 6.533217 42 H 3.747053 3.333198 1.087791 2.178648 2.831145 43 H 4.105039 2.764367 1.092591 2.155064 3.495377 16 17 18 19 20 16 C 0.000000 17 C 1.387347 0.000000 18 C 2.434254 1.396241 0.000000 19 C 2.806338 2.398052 1.385709 0.000000 20 C 2.395379 2.722339 2.370423 1.369843 0.000000 21 C 3.551475 4.682674 4.984531 4.279178 3.002051 22 C 4.502041 5.671197 6.092841 5.497669 4.298584 23 C 6.446627 7.639532 8.239655 7.804678 6.667885 24 C 6.557630 7.641881 8.011022 7.407749 6.313604 25 C 7.865555 8.861239 9.111787 8.447088 7.431337 26 C 8.987577 10.021631 10.366135 9.769422 8.742375 27 C 10.214961 11.186351 11.440891 10.799829 9.829833 28 C 10.453073 11.321861 11.406610 10.672820 9.787110 29 C 9.512575 10.315249 10.285126 9.481596 8.640844 30 C 8.185371 9.044702 9.081826 8.297318 7.388117 31 C 11.813722 12.634871 12.659016 11.905218 11.072165 32 H 5.020882 5.271307 5.522546 5.429398 5.117912 33 H 4.326427 5.477773 6.377575 6.270329 5.259562 34 H 1.083537 2.130969 3.400383 3.888450 3.398180 35 H 3.398116 2.138375 1.090250 2.177813 3.378213 36 H 3.947782 4.858193 4.849235 3.905689 2.693424 37 H 7.305306 8.504854 9.183861 8.819417 7.696859 38 H 9.031477 10.135124 10.616934 10.107911 9.035984 39 H 11.096249 12.093031 12.408227 11.808884 10.826091 40 H 9.928582 10.632508 10.462556 9.595490 8.848326 41 H 7.519710 8.308615 8.231570 7.374958 6.508204 42 H 4.065086 5.019808 5.102228 4.185098 2.931060 43 H 4.462320 5.698181 6.162358 5.501713 4.184588 21 22 23 24 25 21 C 0.000000 22 C 1.381013 0.000000 23 C 3.788851 2.423577 0.000000 24 C 3.527026 2.224116 1.406598 0.000000 25 C 4.807126 3.606967 2.556537 1.471173 0.000000 26 C 6.023009 4.730025 3.020781 2.507950 1.401746 27 C 7.222934 5.988541 4.405871 3.777230 2.421663 28 C 7.419487 6.334571 5.219444 4.265228 2.794274 29 C 6.477548 5.553372 4.973506 3.757429 2.422210 30 C 5.111001 4.169128 3.798494 2.478744 1.402526 31 C 8.799930 7.748911 6.623916 5.695106 4.224176 32 H 6.611618 7.814907 9.845909 10.012878 11.359167 33 H 4.653647 5.269587 6.592311 7.204173 8.647996 34 H 3.879973 4.605757 6.253389 6.594445 7.965418 35 H 6.021472 7.089190 9.185395 8.924566 9.965050 36 H 1.085208 2.089136 4.457876 3.867725 4.928056 37 H 4.835549 3.486798 1.081752 2.240883 2.943582 38 H 6.204670 4.844348 2.715184 2.747717 2.168084 39 H 8.156772 6.876347 5.058918 4.653291 3.405121 40 H 6.960341 6.196178 5.919119 4.625470 3.406329 41 H 4.484204 3.783010 4.073945 2.669689 2.150339 42 H 2.694425 3.883225 6.080720 5.892424 7.088099 43 H 2.763527 3.468620 5.183136 5.361203 6.675468 26 27 28 29 30 26 C 0.000000 27 C 1.386213 0.000000 28 C 2.410786 1.401637 0.000000 29 C 2.793352 2.430480 1.402512 0.000000 30 C 2.418939 2.792065 2.409901 1.385097 0.000000 31 C 3.717259 2.450803 1.429903 2.452366 3.716952 32 H 12.487469 13.740503 13.968920 12.976303 11.646489 33 H 9.488796 10.841226 11.408079 10.726895 9.359621 34 H 8.972081 10.254171 10.632427 9.805667 8.459263 35 H 11.216747 12.246356 12.158431 11.019046 9.869700 36 H 6.253836 7.327631 7.318698 6.228522 4.928477 37 H 2.886612 4.219827 5.268486 5.308461 4.319728 38 H 1.084464 2.129355 3.385826 3.877682 3.409925 39 H 2.147586 1.084332 2.159139 3.412636 3.876385 40 H 3.877855 3.412462 2.159749 1.084516 2.147649 41 H 3.398150 3.876113 3.396082 2.145562 1.084104 42 H 8.283862 9.436239 9.553780 8.542698 7.255878 43 H 7.674252 8.926500 9.293795 8.494129 7.170233 31 32 33 34 35 31 C 0.000000 32 H 15.330011 0.000000 33 H 12.826400 4.165870 0.000000 34 H 12.019547 5.236805 3.875944 0.000000 35 H 13.367998 6.163178 7.358947 4.263474 0.000000 36 H 8.636736 6.801848 5.435090 4.513294 5.833838 37 H 6.600148 10.682256 7.198571 7.002806 10.114480 38 H 4.578231 12.479972 9.210717 8.887053 11.496429 39 H 2.673866 14.619651 11.551862 11.067093 13.215758 40 H 2.675584 13.325893 11.362284 10.321971 11.137804 41 H 4.594992 10.908195 8.942353 7.908300 9.004600 42 H 10.877733 4.589927 3.830747 4.537616 6.140267 43 H 10.668673 5.132883 2.757586 4.520473 7.245127 36 37 38 39 40 36 H 0.000000 37 H 5.536550 0.000000 38 H 6.607593 2.215340 0.000000 39 H 8.327606 4.660975 2.450779 0.000000 40 H 6.553959 6.333646 4.962149 4.307592 0.000000 41 H 4.122642 4.804945 4.304396 4.960441 2.477939 42 H 2.674616 7.054145 8.450337 10.364557 8.886839 43 H 3.312111 6.011140 7.628431 9.742608 9.032973 41 42 43 41 H 0.000000 42 H 6.526546 0.000000 43 H 6.669992 1.782085 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150564 0.0583488 0.0551703 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5542357086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000921 -0.000516 0.000293 Rot= 1.000000 0.000008 -0.000002 -0.000033 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37319187. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2910 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2910 230. Error on total polarization charges = 0.01014 SCF Done: E(RAPF) = -1753.54762638 A.U. after 7 cycles NFock= 7 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 0.000007557 0.000009007 -0.000016580 2 9 -0.000006160 0.000005181 0.000005620 3 9 -0.000005520 0.000001279 0.000000996 4 8 0.000006665 0.000026488 -0.000002727 5 1 -0.000010118 -0.000003197 0.000006843 6 7 -0.000000471 -0.000002218 0.000001043 7 7 -0.000005240 0.000012004 0.000011750 8 7 0.000000322 0.000011404 -0.000008183 9 7 -0.000009281 -0.000002713 0.000002426 10 7 0.000002377 -0.000002375 -0.000004668 11 6 -0.000003040 -0.000025105 0.000012763 12 6 -0.000000565 0.000000311 -0.000014152 13 6 0.000009144 0.000008481 -0.000007109 14 6 0.000018240 -0.000052310 0.000015242 15 6 -0.000019786 0.000043070 -0.000015744 16 6 -0.000011157 -0.000016302 0.000003467 17 6 0.000015786 -0.000003331 0.000004173 18 6 -0.000003083 0.000007668 -0.000002393 19 6 -0.000007326 -0.000007126 -0.000009223 20 6 0.000010170 -0.000009886 0.000012880 21 6 -0.000000313 0.000013021 -0.000010584 22 6 -0.000005046 -0.000007620 -0.000006701 23 6 -0.000005429 -0.000002264 0.000025153 24 6 0.000004532 -0.000002862 -0.000012928 25 6 0.000004008 -0.000005416 0.000000715 26 6 -0.000006686 0.000004417 0.000011527 27 6 0.000004995 -0.000006754 -0.000010175 28 6 -0.000001271 0.000004509 0.000002872 29 6 0.000003602 -0.000007779 -0.000004383 30 6 0.000004356 0.000010709 0.000007498 31 6 0.000005849 0.000002096 0.000006544 32 1 -0.000003001 -0.000000177 0.000001648 33 1 -0.000001262 -0.000002632 -0.000007589 34 1 0.000000020 0.000002689 -0.000005658 35 1 0.000002259 0.000005105 0.000003448 36 1 0.000004812 -0.000001310 0.000000511 37 1 0.000002552 0.000000622 -0.000000962 38 1 -0.000001672 0.000000102 0.000000285 39 1 0.000001260 -0.000000798 0.000002091 40 1 0.000002712 0.000001708 0.000001537 41 1 0.000001862 -0.000001479 0.000001255 42 1 -0.000005149 -0.000002487 -0.000001052 43 1 -0.000001504 -0.000003727 -0.000001474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052310 RMS 0.000009952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024081 RMS 0.000004953 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= -5.42D-08 DEPred=-4.33D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.10D-03 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00265 0.00840 0.01116 0.01148 Eigenvalues --- 0.01186 0.01475 0.01553 0.01704 0.01782 Eigenvalues --- 0.01789 0.01832 0.02016 0.02055 0.02063 Eigenvalues --- 0.02066 0.02084 0.02127 0.02133 0.02163 Eigenvalues --- 0.02169 0.02171 0.02193 0.02201 0.02206 Eigenvalues --- 0.02244 0.02285 0.02294 0.02372 0.02444 Eigenvalues --- 0.02457 0.02504 0.02527 0.03756 0.04484 Eigenvalues --- 0.05503 0.06280 0.06579 0.06738 0.07432 Eigenvalues --- 0.08255 0.08473 0.09406 0.12128 0.12908 Eigenvalues --- 0.15766 0.15937 0.15959 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16015 0.16044 0.16121 Eigenvalues --- 0.16384 0.17727 0.20559 0.22037 0.22092 Eigenvalues --- 0.22507 0.22989 0.23413 0.23587 0.23771 Eigenvalues --- 0.23855 0.24021 0.24483 0.24888 0.24980 Eigenvalues --- 0.25002 0.25070 0.25294 0.25841 0.26311 Eigenvalues --- 0.27181 0.27969 0.31087 0.32814 0.34318 Eigenvalues --- 0.34515 0.34722 0.34951 0.35250 0.35320 Eigenvalues --- 0.35356 0.35373 0.35441 0.35520 0.35685 Eigenvalues --- 0.35789 0.35881 0.36262 0.37494 0.38531 Eigenvalues --- 0.39862 0.41135 0.41217 0.41707 0.42359 Eigenvalues --- 0.43432 0.44091 0.44611 0.45401 0.45818 Eigenvalues --- 0.46529 0.46620 0.46783 0.47073 0.48263 Eigenvalues --- 0.48910 0.49812 0.51448 0.52082 0.53541 Eigenvalues --- 0.53735 0.54057 0.55110 0.56273 0.56857 Eigenvalues --- 0.60316 0.66876 1.26389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.22725937D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.95674 -1.38421 -0.33869 -0.29440 0.06056 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00211518 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34960 -0.00001 -0.00012 0.00000 -0.00012 3.34949 R2 3.18033 0.00002 -0.00006 0.00009 0.00003 3.18035 R3 2.54887 -0.00000 0.00004 -0.00002 0.00002 2.54889 R4 2.59854 -0.00000 -0.00004 -0.00003 -0.00007 2.59847 R5 1.82750 0.00001 0.00005 -0.00001 0.00004 1.82754 R6 2.66107 -0.00002 -0.00008 -0.00002 -0.00010 2.66097 R7 2.56887 -0.00001 -0.00002 -0.00001 -0.00003 2.56884 R8 2.49641 -0.00002 0.00006 -0.00003 0.00003 2.49643 R9 2.55577 -0.00001 0.00000 -0.00002 -0.00001 2.55575 R10 2.49612 0.00001 0.00001 0.00001 0.00002 2.49614 R11 2.54526 0.00001 -0.00004 0.00003 -0.00001 2.54525 R12 2.72476 -0.00000 0.00002 -0.00000 0.00002 2.72478 R13 2.53775 0.00000 0.00004 -0.00002 0.00003 2.53778 R14 2.52689 0.00000 -0.00006 0.00005 -0.00001 2.52688 R15 2.19737 -0.00001 -0.00002 0.00001 -0.00001 2.19736 R16 2.04437 -0.00000 0.00002 -0.00001 0.00001 2.04437 R17 2.04140 -0.00000 0.00002 -0.00002 0.00000 2.04140 R18 2.93011 0.00000 0.00001 0.00001 0.00002 2.93013 R19 2.05563 -0.00000 0.00004 -0.00003 0.00001 2.05564 R20 2.06470 0.00000 0.00004 -0.00001 0.00002 2.06472 R21 2.95484 0.00002 -0.00008 0.00015 0.00007 2.95491 R22 2.79517 -0.00000 -0.00003 -0.00003 -0.00006 2.79511 R23 2.64307 0.00001 0.00007 -0.00002 0.00005 2.64311 R24 2.63851 -0.00001 -0.00001 -0.00002 -0.00002 2.63849 R25 2.62171 -0.00000 0.00002 -0.00002 -0.00000 2.62171 R26 2.04759 -0.00000 0.00003 -0.00002 0.00001 2.04760 R27 2.63851 0.00000 -0.00011 0.00007 -0.00004 2.63847 R28 2.61861 -0.00001 0.00006 -0.00006 -0.00000 2.61861 R29 2.06027 -0.00000 0.00003 -0.00002 0.00001 2.06028 R30 2.58863 0.00000 0.00012 -0.00005 0.00007 2.58870 R31 2.60974 0.00000 -0.00001 0.00002 0.00001 2.60975 R32 2.05075 -0.00000 0.00003 -0.00001 0.00001 2.05076 R33 2.65808 -0.00000 0.00012 -0.00007 0.00005 2.65814 R34 2.04422 -0.00000 0.00002 -0.00002 0.00001 2.04422 R35 2.78011 0.00001 -0.00006 0.00006 0.00000 2.78011 R36 2.64892 0.00000 -0.00002 0.00002 0.00001 2.64892 R37 2.65039 0.00001 -0.00002 0.00003 0.00000 2.65039 R38 2.61956 -0.00001 0.00000 -0.00002 -0.00001 2.61955 R39 2.04934 -0.00000 0.00002 -0.00002 0.00000 2.04934 R40 2.64871 0.00000 -0.00003 0.00002 -0.00001 2.64870 R41 2.04909 0.00000 0.00002 -0.00000 0.00001 2.04910 R42 2.65036 -0.00000 -0.00003 0.00001 -0.00002 2.65034 R43 2.70212 -0.00000 0.00006 -0.00003 0.00003 2.70216 R44 2.61745 -0.00000 0.00003 -0.00002 0.00001 2.61746 R45 2.04944 0.00000 0.00001 -0.00000 0.00001 2.04945 R46 2.04866 -0.00000 0.00001 -0.00001 -0.00000 2.04866 A1 1.55395 0.00000 0.00000 0.00002 0.00003 1.55398 A2 1.90743 0.00000 -0.00005 0.00005 -0.00000 1.90742 A3 1.78768 -0.00001 0.00002 -0.00004 -0.00002 1.78766 A4 1.78570 -0.00001 -0.00001 -0.00001 -0.00002 1.78568 A5 1.91556 0.00000 0.00004 -0.00002 0.00002 1.91557 A6 2.11325 -0.00001 0.00004 -0.00002 0.00001 2.11327 A7 2.25388 0.00000 -0.00008 0.00005 -0.00003 2.25384 A8 1.95773 0.00000 -0.00002 0.00003 0.00001 1.95774 A9 2.01040 0.00002 -0.00001 0.00004 0.00003 2.01043 A10 2.15142 -0.00001 -0.00001 -0.00000 -0.00002 2.15140 A11 2.12134 -0.00001 0.00002 -0.00003 -0.00001 2.12133 A12 1.92543 0.00000 -0.00004 0.00004 -0.00000 1.92542 A13 2.21621 -0.00001 -0.00001 -0.00004 -0.00005 2.21616 A14 2.14154 0.00000 0.00005 0.00000 0.00005 2.14160 A15 1.95771 0.00000 -0.00005 0.00004 -0.00001 1.95770 A16 1.87875 0.00000 0.00000 -0.00001 -0.00001 1.87875 A17 1.90749 -0.00000 -0.00008 0.00006 -0.00003 1.90747 A18 1.92153 -0.00000 0.00004 -0.00005 -0.00001 1.92151 A19 1.88475 -0.00000 0.00007 -0.00003 0.00004 1.88479 A20 1.91351 0.00000 0.00002 -0.00000 0.00002 1.91353 A21 1.83568 0.00000 0.00008 0.00004 0.00013 1.83581 A22 1.95588 0.00000 0.00006 -0.00001 0.00005 1.95594 A23 1.95661 -0.00000 0.00013 -0.00008 0.00006 1.95667 A24 1.93377 0.00000 -0.00009 0.00002 -0.00007 1.93370 A25 1.93102 0.00001 -0.00013 0.00011 -0.00002 1.93100 A26 1.85273 -0.00001 -0.00007 -0.00008 -0.00015 1.85258 A27 2.09265 -0.00001 0.00009 -0.00009 -0.00000 2.09264 A28 2.13028 -0.00000 -0.00004 0.00003 -0.00002 2.13026 A29 2.05906 0.00001 -0.00004 0.00007 0.00002 2.05908 A30 2.07360 -0.00001 -0.00003 -0.00001 -0.00004 2.07356 A31 2.13710 0.00001 0.00019 -0.00005 0.00014 2.13724 A32 2.07112 0.00000 -0.00016 0.00005 -0.00011 2.07102 A33 2.06357 0.00000 -0.00001 -0.00000 -0.00001 2.06356 A34 2.08977 -0.00001 -0.00003 0.00000 -0.00003 2.08974 A35 2.12881 0.00000 0.00005 -0.00001 0.00004 2.12885 A36 2.07841 -0.00000 0.00006 -0.00006 -0.00000 2.07841 A37 2.06143 0.00001 0.00000 0.00005 0.00005 2.06148 A38 2.14218 -0.00000 -0.00006 0.00001 -0.00005 2.14213 A39 2.07144 0.00000 -0.00013 0.00013 -0.00001 2.07144 A40 2.04596 0.00001 -0.00008 0.00009 0.00001 2.04597 A41 2.08523 -0.00000 -0.00001 0.00002 0.00001 2.08524 A42 2.15140 -0.00001 0.00009 -0.00011 -0.00002 2.15138 A43 2.22984 -0.00001 0.00006 -0.00006 0.00000 2.22984 A44 2.04147 0.00000 0.00004 0.00001 0.00005 2.04153 A45 2.01187 0.00000 -0.00010 0.00005 -0.00005 2.01182 A46 1.96702 -0.00000 0.00005 -0.00004 0.00001 1.96703 A47 2.19065 -0.00000 0.00007 -0.00004 0.00004 2.19069 A48 2.12421 0.00001 -0.00011 0.00007 -0.00004 2.12417 A49 1.95073 -0.00001 0.00000 -0.00003 -0.00003 1.95070 A50 2.09870 0.00000 -0.00006 0.00001 -0.00005 2.09865 A51 2.23372 0.00000 0.00006 0.00002 0.00008 2.23380 A52 1.99529 0.00000 -0.00003 0.00001 -0.00002 1.99527 A53 2.10052 -0.00000 -0.00007 0.00001 -0.00005 2.10047 A54 2.18732 -0.00000 0.00010 -0.00002 0.00007 2.18740 A55 2.12216 0.00000 0.00001 0.00002 0.00003 2.12219 A56 2.08029 -0.00000 0.00000 -0.00000 0.00000 2.08029 A57 2.08074 -0.00000 -0.00001 -0.00002 -0.00003 2.08070 A58 2.10478 0.00000 0.00000 0.00002 0.00002 2.10480 A59 2.10946 -0.00000 0.00002 -0.00000 0.00002 2.10948 A60 2.06893 -0.00000 -0.00002 -0.00002 -0.00003 2.06889 A61 2.08928 0.00000 0.00002 -0.00001 0.00001 2.08929 A62 2.09888 0.00000 -0.00001 0.00001 -0.00000 2.09887 A63 2.09503 -0.00000 -0.00001 0.00001 -0.00001 2.09502 A64 2.09727 -0.00000 -0.00002 0.00000 -0.00002 2.09725 A65 2.09239 0.00000 0.00002 -0.00001 0.00002 2.09240 A66 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A67 2.08831 0.00000 0.00001 0.00000 0.00002 2.08832 A68 2.09449 -0.00000 -0.00002 0.00001 -0.00001 2.09448 A69 2.10039 -0.00000 0.00001 -0.00001 -0.00000 2.10039 A70 2.10599 0.00000 -0.00000 0.00001 0.00001 2.10600 A71 2.07969 -0.00000 0.00002 -0.00001 0.00001 2.07970 A72 2.09750 0.00000 -0.00002 0.00000 -0.00002 2.09748 A73 3.14195 0.00000 0.00004 -0.00003 0.00002 3.14197 A74 3.14137 -0.00000 -0.00051 0.00038 -0.00013 3.14124 D1 -0.00694 0.00000 -0.00006 0.00008 0.00002 -0.00691 D2 3.08011 0.00000 0.00025 -0.00005 0.00020 3.08031 D3 0.00156 -0.00000 0.00016 -0.00012 0.00005 0.00160 D4 3.13531 0.00000 0.00017 0.00003 0.00021 3.13552 D5 -2.88414 -0.00000 0.00099 -0.00055 0.00044 -2.88370 D6 -0.78175 0.00000 0.00097 -0.00050 0.00047 -0.78129 D7 1.29958 -0.00001 0.00102 -0.00066 0.00035 1.29994 D8 0.00209 0.00000 0.00002 -0.00004 -0.00002 0.00206 D9 3.13603 0.00000 -0.00007 0.00009 0.00002 3.13604 D10 -0.00441 -0.00000 0.00002 -0.00005 -0.00003 -0.00444 D11 3.13910 -0.00000 -0.00007 0.00006 -0.00001 3.13909 D12 -0.00377 -0.00000 0.00005 -0.00014 -0.00009 -0.00386 D13 -3.11440 -0.00000 0.00019 -0.00015 0.00004 -3.11437 D14 0.00103 0.00000 -0.00005 0.00012 0.00007 0.00110 D15 -3.13306 -0.00000 0.00005 -0.00001 0.00003 -3.13303 D16 0.00543 0.00000 -0.00005 0.00013 0.00008 0.00551 D17 -3.13798 0.00000 0.00004 0.00002 0.00006 -3.13792 D18 3.11284 0.00000 -0.00020 0.00014 -0.00006 3.11278 D19 -0.03057 0.00000 -0.00011 0.00003 -0.00008 -0.03065 D20 1.78127 -0.00000 -0.00004 -0.00001 -0.00005 1.78122 D21 -0.33512 0.00000 -0.00006 0.00004 -0.00002 -0.33514 D22 -2.41222 -0.00000 -0.00004 0.00002 -0.00003 -2.41224 D23 -1.32275 -0.00000 0.00013 -0.00002 0.00010 -1.32265 D24 2.84404 0.00000 0.00011 0.00002 0.00013 2.84417 D25 0.76694 -0.00000 0.00013 0.00000 0.00013 0.76707 D26 0.01058 -0.00000 -0.00007 -0.00002 -0.00009 0.01049 D27 -3.07882 -0.00000 -0.00037 0.00011 -0.00026 -3.07908 D28 -0.00954 -0.00000 0.00020 -0.00007 0.00013 -0.00941 D29 -3.14109 -0.00000 0.00003 -0.00002 0.00001 -3.14108 D30 1.14099 0.00000 -0.00013 0.00033 0.00020 1.14119 D31 -0.97592 -0.00000 -0.00021 0.00031 0.00010 -0.97582 D32 -3.02591 0.00000 0.00001 0.00032 0.00033 -3.02558 D33 -3.05057 0.00000 -0.00014 0.00031 0.00017 -3.05040 D34 1.11570 -0.00000 -0.00021 0.00028 0.00007 1.11577 D35 -0.93429 0.00000 0.00000 0.00030 0.00030 -0.93399 D36 -0.96193 0.00000 -0.00005 0.00026 0.00021 -0.96172 D37 -3.07884 -0.00000 -0.00012 0.00023 0.00011 -3.07873 D38 1.15435 0.00000 0.00010 0.00025 0.00035 1.15469 D39 -0.04265 -0.00000 0.00006 -0.00000 0.00006 -0.04259 D40 -3.13033 -0.00001 0.00011 -0.00008 0.00004 -3.13030 D41 2.00178 -0.00000 0.00014 0.00006 0.00021 2.00198 D42 -1.08591 -0.00000 0.00020 -0.00002 0.00018 -1.08572 D43 -2.18405 0.00000 -0.00010 0.00015 0.00005 -2.18400 D44 1.01145 -0.00000 -0.00005 0.00008 0.00003 1.01148 D45 0.11354 -0.00000 -0.00062 -0.00004 -0.00067 0.11287 D46 -3.02539 0.00000 -0.00045 0.00005 -0.00041 -3.02579 D47 -1.92956 -0.00000 -0.00073 -0.00012 -0.00085 -1.93041 D48 1.21469 -0.00000 -0.00055 -0.00003 -0.00058 1.21411 D49 2.25449 -0.00000 -0.00051 -0.00016 -0.00067 2.25382 D50 -0.88444 -0.00000 -0.00034 -0.00007 -0.00040 -0.88485 D51 -3.11156 0.00000 -0.00010 0.00004 -0.00006 -3.11162 D52 -0.02691 -0.00000 -0.00012 -0.00002 -0.00015 -0.02705 D53 -0.02170 0.00000 -0.00015 0.00011 -0.00003 -0.02174 D54 3.06295 -0.00000 -0.00017 0.00005 -0.00013 3.06283 D55 0.05260 -0.00000 0.00022 -0.00019 0.00003 0.05263 D56 -3.12651 -0.00000 0.00014 0.00000 0.00014 -3.12637 D57 -3.03607 -0.00000 0.00027 -0.00027 0.00001 -3.03607 D58 0.06800 -0.00000 0.00019 -0.00007 0.00012 0.06811 D59 3.13889 0.00000 -0.00021 0.00022 0.00001 3.13890 D60 -0.05174 -0.00000 0.00005 -0.00010 -0.00005 -0.05179 D61 0.05205 0.00001 -0.00020 0.00029 0.00009 0.05214 D62 -3.13858 0.00000 0.00006 -0.00003 0.00003 -3.13855 D63 -3.10952 -0.00000 0.00030 -0.00030 -0.00001 -3.10952 D64 0.08262 -0.00000 0.00025 -0.00019 0.00006 0.08268 D65 0.08183 -0.00000 0.00003 0.00002 0.00006 0.08188 D66 -3.00922 0.00000 -0.00001 0.00013 0.00012 -3.00910 D67 -0.03604 0.00000 0.00000 0.00002 0.00003 -0.03601 D68 3.05256 -0.00000 0.00005 -0.00009 -0.00004 3.05252 D69 3.06465 0.00000 -0.00020 0.00020 -0.00000 3.06464 D70 -0.03862 0.00000 -0.00012 0.00000 -0.00011 -0.03874 D71 0.07549 0.00000 0.00004 0.00025 0.00029 0.07578 D72 -3.12526 0.00000 0.00038 0.00010 0.00048 -3.12478 D73 -3.06873 0.00000 -0.00013 0.00016 0.00003 -3.06870 D74 0.01371 0.00000 0.00021 0.00001 0.00022 0.01393 D75 0.00415 0.00000 -0.00024 0.00013 -0.00011 0.00404 D76 3.13513 0.00000 -0.00007 0.00008 0.00001 3.13514 D77 -3.12885 -0.00000 -0.00026 -0.00003 -0.00029 -3.12914 D78 0.00212 -0.00000 -0.00008 -0.00008 -0.00017 0.00196 D79 -3.06756 -0.00001 -0.00257 -0.00024 -0.00282 -3.07037 D80 0.07381 -0.00001 -0.00245 -0.00025 -0.00270 0.07110 D81 0.08524 -0.00001 -0.00276 -0.00019 -0.00294 0.08230 D82 -3.05658 -0.00001 -0.00263 -0.00020 -0.00283 -3.05941 D83 -3.13892 0.00000 0.00005 -0.00001 0.00004 -3.13888 D84 0.00883 -0.00000 -0.00015 -0.00001 -0.00016 0.00866 D85 0.00290 -0.00000 -0.00007 -0.00000 -0.00007 0.00283 D86 -3.13254 -0.00000 -0.00027 -0.00000 -0.00028 -3.13282 D87 3.13916 -0.00000 -0.00005 0.00001 -0.00004 3.13912 D88 -0.00102 -0.00000 -0.00006 0.00000 -0.00006 -0.00108 D89 -0.00266 0.00000 0.00007 -0.00000 0.00007 -0.00259 D90 3.14035 0.00000 0.00006 -0.00001 0.00005 3.14040 D91 -0.00101 0.00000 0.00003 0.00001 0.00004 -0.00098 D92 -3.14068 -0.00000 -0.00003 -0.00000 -0.00003 -3.14071 D93 3.13457 0.00000 0.00022 0.00001 0.00023 3.13480 D94 -0.00510 0.00000 0.00017 0.00000 0.00017 -0.00493 D95 -0.00116 0.00000 0.00002 -0.00001 0.00001 -0.00115 D96 3.14107 0.00000 -0.00002 -0.00002 -0.00003 3.14104 D97 3.13851 0.00000 0.00008 -0.00000 0.00007 3.13859 D98 -0.00244 0.00000 0.00004 -0.00000 0.00003 -0.00240 D99 0.00140 -0.00000 -0.00002 0.00001 -0.00001 0.00139 D100 -3.14103 0.00000 -0.00000 0.00001 0.00001 -3.14102 D101 -3.14083 -0.00000 0.00001 0.00001 0.00003 -3.14080 D102 -0.00007 0.00000 0.00004 0.00001 0.00005 -0.00003 D103 0.00052 -0.00000 -0.00002 -0.00000 -0.00003 0.00049 D104 3.14069 0.00000 -0.00001 0.00000 -0.00001 3.14068 D105 -3.14023 -0.00000 -0.00005 -0.00000 -0.00005 -3.14028 D106 -0.00007 -0.00000 -0.00003 0.00000 -0.00003 -0.00010 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.012779 0.000006 NO RMS Displacement 0.002115 0.000004 NO Predicted change in Energy=-6.053338D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183019 5.354939 7.720604 2 9 0 -0.340061 7.435227 1.428751 3 9 0 2.935959 10.161163 4.812809 4 8 0 2.699918 5.929146 5.036664 5 1 0 1.753413 5.739513 4.978016 6 7 0 5.193257 6.068441 1.654637 7 7 0 4.921081 8.136050 2.533276 8 7 0 4.745472 7.188503 3.482186 9 7 0 1.868725 7.727715 8.747063 10 7 0 -0.078595 9.142807 15.960375 11 6 0 5.187325 7.413773 1.459867 12 6 0 4.907186 5.966094 2.940278 13 6 0 4.396336 7.545385 4.834885 14 6 0 2.890518 7.321253 5.128993 15 6 0 2.002823 8.104747 4.107618 16 6 0 1.189093 7.405008 3.210679 17 6 0 0.438179 8.121789 2.290307 18 6 0 0.424868 9.517849 2.273930 19 6 0 1.258098 10.209594 3.138455 20 6 0 2.037079 9.497248 4.011564 21 6 0 2.537172 7.844003 6.466767 22 6 0 2.186976 7.122673 7.591161 23 6 0 1.760489 5.503055 9.342923 24 6 0 1.635936 6.850019 9.728630 25 6 0 1.271080 7.319340 11.074352 26 6 0 1.103798 6.427535 12.142810 27 6 0 0.756631 6.892105 13.401864 28 6 0 0.572319 8.266064 13.608827 29 6 0 0.739663 9.167319 12.547344 30 6 0 1.086352 8.692303 11.293283 31 6 0 0.213508 8.749395 14.905868 32 1 0 5.391073 7.875769 0.503092 33 1 0 4.809403 5.055834 3.513720 34 1 0 1.162061 6.322457 3.173015 35 1 0 -0.280979 10.017143 1.609744 36 1 0 2.548131 8.921833 6.592670 37 1 0 1.612171 4.620164 9.950132 38 1 0 1.247918 5.361501 12.005467 39 1 0 0.629447 6.197410 14.224673 40 1 0 0.596928 10.229954 12.710502 41 1 0 1.217055 9.381291 10.466547 42 1 0 4.652829 8.593031 4.976145 43 1 0 4.971349 6.929553 5.530507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090905 0.000000 3 F 5.667625 5.441956 0.000000 4 O 2.792925 4.952452 4.244502 0.000000 5 H 2.802543 4.455935 4.580032 0.967094 0.000000 6 N 6.809300 5.704098 5.640906 4.204075 4.794326 7 N 6.491527 5.421323 3.638415 4.008858 4.664146 8 N 5.281316 5.490001 3.725802 2.861236 3.645475 9 N 2.604317 7.649966 4.747527 4.206281 4.262859 10 N 9.346479 14.633943 11.592791 11.720718 11.642632 11 C 7.243030 5.527516 4.884570 4.602694 5.193483 12 C 5.535893 5.654791 4.999071 3.044377 3.761648 13 C 4.245491 5.835010 2.995911 2.351761 3.204169 14 C 3.329172 4.913392 2.857818 1.408125 1.953894 15 C 4.543961 3.621283 2.365773 2.466234 2.532613 16 C 5.052731 2.348296 3.635210 2.791949 2.493152 17 C 6.339404 1.348816 4.094016 4.179189 3.824769 18 C 7.077229 2.374186 3.628407 5.068269 4.832488 19 C 6.739380 3.629643 2.370870 4.899416 4.859109 20 C 5.562104 4.071075 1.375049 3.771146 3.890381 21 C 2.809443 5.816113 2.874689 2.395488 2.694353 22 C 1.772471 6.667751 4.184810 2.865846 2.988250 23 C 1.682971 8.413068 6.603153 4.428086 4.371313 24 C 2.562564 8.551902 6.067869 4.898430 4.880098 25 C 3.992259 9.779920 7.074935 6.358294 6.316155 26 C 4.676654 10.857773 8.427675 7.300227 7.227009 27 C 6.055921 12.035495 9.445002 8.641772 8.560564 28 C 6.763148 12.242425 9.303124 9.136183 9.070245 29 C 6.317827 11.304382 8.101510 8.410629 8.370918 30 C 5.010460 10.046088 6.897473 7.027369 7.003323 31 C 8.187144 13.552349 10.548681 10.561119 10.487753 32 H 8.290878 5.822097 5.461160 5.620047 6.149886 33 H 4.968423 6.043640 5.591226 2.744441 3.456971 34 H 4.760148 2.556772 4.535559 2.448037 1.986844 35 H 8.071557 2.588927 4.541922 6.110748 5.812239 36 H 3.758759 6.100632 2.203237 3.376444 3.655932 37 H 2.415897 9.184210 7.671191 5.199884 5.098513 38 H 4.385716 10.894445 8.810253 7.141060 7.055741 39 H 6.739900 12.892158 10.469695 9.422225 9.325966 40 H 7.154058 11.660461 8.237072 9.044740 9.016256 41 H 4.968380 9.375155 5.960502 6.603016 6.608646 42 H 4.910932 6.233255 2.330957 3.303606 4.068068 43 H 3.879525 6.729872 3.886027 2.530632 3.475133 6 7 8 9 10 6 N 0.000000 7 N 2.262983 0.000000 8 N 2.189746 1.352447 0.000000 9 N 8.006761 6.935039 6.023732 0.000000 10 N 15.553080 14.363053 13.520211 7.604368 0.000000 11 C 1.359371 1.320900 2.082248 8.013420 15.523666 12 C 1.321054 2.207839 1.346886 6.786333 14.299386 13 C 3.595890 2.433443 1.441893 4.661244 12.097656 14 C 4.352390 3.394823 2.484039 3.781495 11.377720 15 C 4.510269 3.315985 2.958511 4.656671 12.078812 16 C 4.499001 3.862775 3.573293 5.587270 12.929877 17 C 5.218340 4.489503 4.565563 6.625063 13.717882 18 C 5.917726 4.710898 5.055033 6.869553 13.700836 19 C 5.902231 4.252442 4.626760 6.163528 12.935471 20 C 5.222383 3.515062 3.598046 5.058116 12.139843 21 C 5.776158 4.608759 3.770144 2.379096 9.932660 22 C 6.737318 5.838190 4.840858 1.342933 8.902668 23 C 8.438797 7.955708 6.789631 2.305618 7.773075 24 C 8.857469 8.013686 6.985832 1.337167 6.857925 25 C 10.280042 9.324136 8.350420 2.437258 5.387010 26 C 11.262966 10.480163 9.425883 3.715734 4.831620 27 C 12.584094 11.705393 10.695733 4.858206 3.508453 28 C 13.003279 11.899431 11.005689 5.060359 2.592710 29 C 12.169167 10.900886 10.106399 4.217745 3.509833 30 C 10.800686 9.578741 8.755787 2.832980 4.831335 31 C 14.407656 13.252112 12.388527 6.458673 1.162790 32 H 2.152120 2.100068 3.124761 8.966154 16.445371 33 H 2.151489 3.234419 2.133860 6.570724 13.982671 34 H 4.315152 4.222394 3.699521 5.791730 13.153333 35 H 6.749927 5.608284 6.064029 7.797694 14.378665 36 H 6.286709 4.767287 4.184238 2.555175 9.731516 37 H 9.150788 8.849864 7.632055 3.342165 7.709475 38 H 11.099781 10.531507 9.392397 4.074501 5.630205 39 H 13.373511 12.604174 11.546642 5.820812 3.491325 40 H 12.675827 11.254273 10.565162 4.856698 3.492834 41 H 10.219340 8.843484 8.126459 2.472976 5.649578 42 H 4.206903 2.499680 2.052607 4.766532 11.972549 43 H 3.976573 3.231339 2.076944 4.539776 11.797566 11 12 13 14 15 11 C 0.000000 12 C 2.089467 0.000000 13 C 3.468967 2.518862 0.000000 14 C 4.329708 3.270150 1.550556 0.000000 15 C 4.198701 3.791022 2.563339 1.563673 0.000000 16 C 4.364778 3.995974 3.597799 2.565500 1.398675 17 C 4.872915 5.004148 4.740688 3.835748 2.398129 18 C 5.269804 5.757618 5.120710 4.365301 2.801645 19 C 5.106182 5.600215 4.452462 3.869050 2.433983 20 C 4.558079 4.674850 3.170760 2.590745 1.396230 21 C 5.681325 4.645388 2.491726 1.479107 2.432920 22 C 6.832247 5.510711 3.557670 2.568399 3.624011 23 C 8.805488 7.149124 5.607246 4.726522 5.851149 24 C 9.016797 7.587103 5.661456 4.790897 5.771025 25 C 10.381918 9.011976 6.982068 6.161970 7.048950 26 C 11.479248 9.968214 8.092970 7.292786 8.257457 27 C 12.748117 11.292891 9.330989 8.554416 9.455501 28 C 13.023898 11.743035 9.598153 8.841623 9.609648 29 C 12.074302 10.950425 8.688150 7.941414 8.599628 30 C 10.730736 9.581424 7.347266 6.567592 7.267663 31 C 14.398531 13.151150 10.971344 10.236858 10.964462 32 H 1.081837 3.133828 4.456802 5.287648 4.952300 33 H 3.149764 1.080263 2.848502 3.379845 4.186344 34 H 4.508725 3.769233 3.836391 2.794818 2.181037 35 H 6.058246 6.715532 6.195837 5.450810 3.887465 36 H 5.965338 5.257519 2.898323 2.195776 2.672166 37 H 9.626556 7.861724 6.517227 5.672163 6.813949 38 H 11.442920 9.794561 8.130137 7.336528 8.394718 39 H 13.608602 12.070216 10.206596 9.439642 10.386476 40 H 12.473148 11.498527 9.147008 8.438031 8.972327 41 H 10.037652 9.051263 6.722648 5.961016 6.533220 42 H 3.747072 3.333205 1.087798 2.178652 2.831129 43 H 4.105025 2.764355 1.092602 2.155110 3.495403 16 17 18 19 20 16 C 0.000000 17 C 1.387347 0.000000 18 C 2.434263 1.396220 0.000000 19 C 2.806364 2.398031 1.385708 0.000000 20 C 2.395405 2.722333 2.370448 1.369879 0.000000 21 C 3.551358 4.682494 4.984323 4.278985 3.001888 22 C 4.501567 5.670589 6.092195 5.497135 4.298208 23 C 6.445800 7.638433 8.238514 7.803802 6.667343 24 C 6.556780 7.640725 8.009779 7.406748 6.312969 25 C 7.864567 8.859859 9.110267 8.445840 7.430546 26 C 8.985861 10.019250 10.363676 9.767610 8.741357 27 C 10.213243 11.183928 11.438335 10.797906 9.828736 28 C 10.451952 11.320234 11.404762 10.671284 9.786153 29 C 9.512152 10.314593 10.284211 9.480628 8.640120 30 C 8.185119 9.044291 9.081180 8.296559 7.387506 31 C 11.812561 12.633161 12.657056 11.903587 11.071159 32 H 5.020884 5.271225 5.522272 5.428936 5.117406 33 H 4.326326 5.477628 6.377367 6.270074 5.259257 34 H 1.083543 2.130909 3.400344 3.888476 3.398253 35 H 3.398140 2.138393 1.090255 2.177785 3.378228 36 H 3.947861 4.858219 4.849227 3.905652 2.693396 37 H 7.304422 8.503679 9.182652 8.818505 7.696303 38 H 9.029267 10.132087 10.613927 10.105840 9.034913 39 H 11.094122 12.090033 12.405137 11.806653 10.824876 40 H 9.928626 10.632499 10.462253 9.594877 8.847735 41 H 7.520245 8.309266 8.231961 7.374870 6.507894 42 H 4.065186 5.019868 5.102246 4.185043 2.930900 43 H 4.462412 5.698241 6.162391 5.501710 4.184517 21 22 23 24 25 21 C 0.000000 22 C 1.381020 0.000000 23 C 3.788872 2.423577 0.000000 24 C 3.527036 2.224131 1.406625 0.000000 25 C 4.807090 3.606961 2.556611 1.471173 0.000000 26 C 6.023157 4.730117 3.020807 2.507973 1.401749 27 C 7.223020 5.988599 4.405927 3.777247 2.421672 28 C 7.419421 6.334569 5.219569 4.265254 2.794300 29 C 6.477316 5.553291 4.973654 3.757437 2.422217 30 C 5.110749 4.169031 3.798640 2.478748 1.402527 31 C 8.799863 7.748919 6.624065 5.695149 4.224220 32 H 6.611442 7.814992 9.846498 10.013179 11.359379 33 H 4.653751 5.270149 6.593595 7.205213 8.649066 34 H 3.880056 4.605520 6.252783 6.593858 7.964722 35 H 6.021227 7.088449 9.184042 8.923091 9.963224 36 H 1.085213 2.089113 4.457837 3.867655 4.927912 37 H 4.835556 3.486789 1.081757 2.240955 2.943767 38 H 6.205013 4.844549 2.715125 2.747768 2.168096 39 H 8.156947 6.876444 5.058939 4.653312 3.405134 40 H 6.959996 6.196055 5.919294 4.625480 3.406339 41 H 4.483771 3.782849 4.074134 2.669704 2.150347 42 H 2.694253 3.883387 6.081310 5.892864 7.088487 43 H 2.763696 3.469340 5.184499 5.362419 6.676686 26 27 28 29 30 26 C 0.000000 27 C 1.386205 0.000000 28 C 2.410780 1.401631 0.000000 29 C 2.793324 2.430452 1.402502 0.000000 30 C 2.418920 2.792050 2.409907 1.385100 0.000000 31 C 3.717276 2.450824 1.429920 2.452374 3.716973 32 H 12.488440 13.741323 13.969001 12.975658 11.645839 33 H 9.490747 10.843073 11.409191 10.727230 9.359841 34 H 8.970600 10.252718 10.631631 9.805596 8.459353 35 H 11.213758 12.243226 12.156166 11.017940 9.868927 36 H 6.253933 7.327645 7.318492 6.228078 4.928006 37 H 2.886671 4.219966 5.268769 5.308804 4.320052 38 H 1.084464 2.129327 3.385806 3.877655 3.409919 39 H 2.147584 1.084339 2.159133 3.412615 3.876376 40 H 3.877832 3.412437 2.159736 1.084521 2.147654 41 H 3.398141 3.876097 3.396077 2.145554 1.084104 42 H 8.285293 9.437492 9.554092 8.541998 7.255057 43 H 7.676752 8.928802 9.294997 8.494160 7.170082 31 32 33 34 35 31 C 0.000000 32 H 15.330047 0.000000 33 H 12.827536 4.165843 0.000000 34 H 12.018720 5.236965 3.876018 0.000000 35 H 13.365576 6.162981 7.358783 4.263436 0.000000 36 H 8.636519 6.801436 5.435000 4.513533 5.833791 37 H 6.600464 10.682959 7.199965 7.002122 10.113035 38 H 4.578227 12.481662 9.213434 8.884988 11.492762 39 H 2.673885 14.620935 11.554209 11.065191 13.211951 40 H 2.675574 13.324671 11.362098 10.322382 11.137452 41 H 4.594995 10.906853 8.941831 7.909178 9.005074 42 H 10.878025 4.589953 3.830792 4.537868 6.140294 43 H 10.669877 5.132874 2.757622 4.520731 7.245173 36 37 38 39 40 36 H 0.000000 37 H 5.536508 0.000000 38 H 6.607941 2.215098 0.000000 39 H 8.327742 4.661024 2.450740 0.000000 40 H 6.553338 6.334043 4.962126 4.307573 0.000000 41 H 4.121867 4.805323 4.304409 4.960433 2.477927 42 H 2.674139 7.054773 8.452666 10.366381 8.885389 43 H 3.312001 6.012523 7.632026 9.745597 9.032194 41 42 43 41 H 0.000000 42 H 6.524600 0.000000 43 H 6.668600 1.782114 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150453 0.0583507 0.0551762 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5825753183 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.002850 -0.001660 0.000974 Rot= 1.000000 0.000029 -0.000007 -0.000106 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 3.33D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 940 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1711 222. Error on total polarization charges = 0.01014 SCF Done: E(RAPF) = -1753.54762646 A.U. after 8 cycles NFock= 8 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 0.000008128 -0.000007140 -0.000007424 2 9 -0.000001138 0.000005224 0.000009024 3 9 0.000006867 0.000016100 0.000007412 4 8 -0.000015245 0.000006187 -0.000012827 5 1 0.000010698 -0.000000370 0.000007336 6 7 -0.000004140 -0.000006953 0.000015206 7 7 0.000008714 0.000004756 0.000005908 8 7 -0.000013837 0.000004337 0.000004344 9 7 -0.000002218 -0.000007846 -0.000012910 10 7 0.000002957 0.000002888 0.000010973 11 6 -0.000006951 -0.000006725 0.000000071 12 6 0.000008412 -0.000006997 -0.000025071 13 6 0.000010548 -0.000003234 -0.000011451 14 6 0.000039768 -0.000009457 0.000007528 15 6 -0.000024435 0.000017028 -0.000021368 16 6 -0.000007558 -0.000002309 0.000001872 17 6 0.000004093 -0.000025621 -0.000004567 18 6 0.000001206 0.000032749 0.000003811 19 6 0.000010715 -0.000015756 0.000005160 20 6 -0.000025829 -0.000004011 -0.000010321 21 6 -0.000014676 0.000008498 0.000008173 22 6 -0.000010722 0.000016193 0.000003943 23 6 -0.000007622 0.000013528 0.000022895 24 6 0.000008632 -0.000020133 -0.000016040 25 6 -0.000000022 -0.000008789 0.000007515 26 6 -0.000003284 -0.000001976 0.000005543 27 6 0.000003575 -0.000013229 0.000001138 28 6 -0.000000456 0.000008865 0.000015693 29 6 0.000003770 0.000002348 -0.000008373 30 6 0.000002503 0.000012629 0.000009137 31 6 0.000004253 -0.000008308 -0.000022011 32 1 -0.000003564 0.000000530 0.000003223 33 1 -0.000001120 0.000002254 -0.000003446 34 1 0.000005064 0.000004953 0.000006275 35 1 0.000003600 -0.000001636 0.000003623 36 1 0.000004717 -0.000005442 -0.000005069 37 1 0.000002656 0.000002843 -0.000002539 38 1 -0.000002236 0.000005414 0.000002201 39 1 0.000001845 0.000001610 -0.000001983 40 1 0.000003540 -0.000001717 -0.000000207 41 1 0.000001540 -0.000002728 0.000001824 42 1 -0.000004827 -0.000010209 -0.000001462 43 1 -0.000007924 0.000001651 -0.000002757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039768 RMS 0.000010367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022814 RMS 0.000006043 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= -7.55D-08 DEPred=-6.05D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 6.05D-03 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00272 0.00840 0.01056 0.01171 Eigenvalues --- 0.01192 0.01475 0.01554 0.01717 0.01783 Eigenvalues --- 0.01794 0.01840 0.02018 0.02059 0.02063 Eigenvalues --- 0.02067 0.02110 0.02127 0.02133 0.02152 Eigenvalues --- 0.02170 0.02171 0.02196 0.02200 0.02206 Eigenvalues --- 0.02248 0.02292 0.02305 0.02369 0.02450 Eigenvalues --- 0.02478 0.02513 0.02570 0.03681 0.04538 Eigenvalues --- 0.05508 0.06263 0.06565 0.06896 0.07458 Eigenvalues --- 0.08303 0.08469 0.09437 0.11819 0.12892 Eigenvalues --- 0.15799 0.15900 0.15968 0.15999 0.16000 Eigenvalues --- 0.16003 0.16004 0.16011 0.16057 0.16227 Eigenvalues --- 0.16625 0.17803 0.20863 0.22033 0.22046 Eigenvalues --- 0.22509 0.23002 0.23449 0.23580 0.23763 Eigenvalues --- 0.23858 0.24032 0.24590 0.24886 0.24969 Eigenvalues --- 0.25003 0.25095 0.25299 0.25842 0.26858 Eigenvalues --- 0.27365 0.28026 0.31057 0.32679 0.34288 Eigenvalues --- 0.34435 0.34584 0.34958 0.35210 0.35320 Eigenvalues --- 0.35358 0.35390 0.35441 0.35523 0.35727 Eigenvalues --- 0.35800 0.35879 0.36237 0.36892 0.38772 Eigenvalues --- 0.39924 0.41149 0.41517 0.41743 0.42360 Eigenvalues --- 0.43294 0.44350 0.45086 0.45412 0.46230 Eigenvalues --- 0.46530 0.46647 0.46944 0.47165 0.48423 Eigenvalues --- 0.48947 0.49539 0.51462 0.52073 0.53405 Eigenvalues --- 0.53781 0.54210 0.55273 0.56777 0.59589 Eigenvalues --- 0.62643 0.67002 1.26958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.86449733D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42349 0.77707 -0.92961 -0.27096 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00187057 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34949 0.00001 -0.00011 0.00004 -0.00007 3.34941 R2 3.18035 0.00001 -0.00001 0.00005 0.00004 3.18039 R3 2.54889 -0.00001 0.00003 -0.00003 0.00001 2.54890 R4 2.59847 0.00002 -0.00006 -0.00002 -0.00008 2.59839 R5 1.82754 -0.00001 0.00005 -0.00003 0.00002 1.82756 R6 2.66097 -0.00000 -0.00009 0.00002 -0.00007 2.66090 R7 2.56884 0.00000 -0.00003 0.00001 -0.00002 2.56882 R8 2.49643 -0.00002 0.00003 -0.00002 0.00001 2.49644 R9 2.55575 -0.00001 -0.00001 0.00000 -0.00001 2.55575 R10 2.49614 0.00000 0.00001 -0.00000 0.00001 2.49615 R11 2.54525 0.00001 -0.00002 0.00001 -0.00000 2.54524 R12 2.72478 -0.00001 0.00002 -0.00000 0.00001 2.72479 R13 2.53778 -0.00001 0.00003 -0.00003 0.00000 2.53778 R14 2.52688 0.00001 -0.00003 0.00005 0.00001 2.52689 R15 2.19736 0.00001 -0.00002 0.00001 -0.00001 2.19735 R16 2.04437 -0.00000 0.00001 -0.00001 0.00000 2.04438 R17 2.04140 -0.00000 0.00001 -0.00001 0.00000 2.04140 R18 2.93013 -0.00000 0.00001 -0.00001 0.00000 2.93013 R19 2.05564 -0.00001 0.00003 -0.00003 -0.00000 2.05564 R20 2.06472 -0.00001 0.00003 -0.00002 0.00001 2.06473 R21 2.95491 0.00002 0.00002 0.00009 0.00010 2.95501 R22 2.79511 0.00001 -0.00005 0.00001 -0.00004 2.79507 R23 2.64311 -0.00001 0.00006 -0.00004 0.00002 2.64313 R24 2.63849 0.00000 -0.00002 0.00002 -0.00000 2.63849 R25 2.62171 -0.00001 0.00001 -0.00001 -0.00001 2.62170 R26 2.04760 -0.00000 0.00002 -0.00001 0.00001 2.04761 R27 2.63847 0.00002 -0.00007 0.00007 -0.00000 2.63847 R28 2.61861 -0.00001 0.00002 -0.00005 -0.00003 2.61858 R29 2.06028 -0.00001 0.00002 -0.00002 -0.00000 2.06028 R30 2.58870 -0.00002 0.00009 -0.00006 0.00003 2.58872 R31 2.60975 0.00001 0.00000 0.00003 0.00003 2.60978 R32 2.05076 -0.00001 0.00002 -0.00002 0.00000 2.05076 R33 2.65814 -0.00002 0.00008 -0.00007 0.00001 2.65815 R34 2.04422 -0.00000 0.00002 -0.00001 0.00000 2.04423 R35 2.78011 0.00002 -0.00003 0.00004 0.00002 2.78013 R36 2.64892 0.00000 -0.00001 0.00001 0.00001 2.64893 R37 2.65039 0.00001 -0.00001 0.00001 0.00001 2.65040 R38 2.61955 -0.00000 -0.00001 -0.00000 -0.00001 2.61954 R39 2.04934 -0.00001 0.00001 -0.00002 -0.00001 2.04933 R40 2.64870 0.00001 -0.00002 0.00002 -0.00000 2.64869 R41 2.04910 -0.00000 0.00002 -0.00001 0.00001 2.04911 R42 2.65034 0.00000 -0.00002 0.00001 -0.00001 2.65033 R43 2.70216 -0.00001 0.00005 -0.00004 0.00001 2.70217 R44 2.61746 -0.00001 0.00001 -0.00001 0.00000 2.61746 R45 2.04945 -0.00000 0.00001 -0.00001 0.00000 2.04945 R46 2.04866 -0.00000 0.00000 -0.00001 -0.00000 2.04866 A1 1.55398 0.00000 0.00001 0.00001 0.00002 1.55400 A2 1.90742 0.00001 -0.00002 0.00003 0.00001 1.90743 A3 1.78766 -0.00000 -0.00001 -0.00000 -0.00001 1.78765 A4 1.78568 -0.00001 -0.00004 0.00002 -0.00002 1.78566 A5 1.91557 -0.00000 0.00004 -0.00002 0.00001 1.91558 A6 2.11327 -0.00001 0.00002 -0.00001 0.00001 2.11327 A7 2.25384 0.00001 -0.00006 0.00004 -0.00002 2.25382 A8 1.95774 0.00001 -0.00001 0.00003 0.00002 1.95776 A9 2.01043 0.00001 0.00003 -0.00001 0.00002 2.01045 A10 2.15140 -0.00000 -0.00002 0.00002 -0.00001 2.15140 A11 2.12133 -0.00001 -0.00001 -0.00001 -0.00001 2.12132 A12 1.92542 0.00000 -0.00002 0.00002 -0.00000 1.92542 A13 2.21616 -0.00000 -0.00004 0.00001 -0.00003 2.21613 A14 2.14160 -0.00000 0.00006 -0.00003 0.00003 2.14163 A15 1.95770 0.00001 -0.00003 0.00004 0.00000 1.95770 A16 1.87875 0.00000 0.00001 0.00000 0.00001 1.87875 A17 1.90747 0.00000 -0.00006 0.00003 -0.00003 1.90744 A18 1.92151 -0.00000 0.00001 -0.00001 0.00000 1.92152 A19 1.88479 -0.00001 0.00005 -0.00005 0.00000 1.88479 A20 1.91353 0.00000 0.00003 -0.00002 0.00001 1.91354 A21 1.83581 -0.00001 0.00011 -0.00006 0.00005 1.83586 A22 1.95594 -0.00000 0.00008 -0.00009 -0.00001 1.95593 A23 1.95667 0.00000 0.00010 -0.00006 0.00005 1.95672 A24 1.93370 0.00001 -0.00010 0.00009 -0.00001 1.93369 A25 1.93100 0.00001 -0.00008 0.00014 0.00006 1.93106 A26 1.85258 -0.00001 -0.00012 -0.00001 -0.00013 1.85245 A27 2.09264 -0.00002 0.00005 -0.00010 -0.00005 2.09260 A28 2.13026 0.00002 -0.00005 0.00007 0.00002 2.13028 A29 2.05908 0.00001 -0.00000 0.00004 0.00003 2.05911 A30 2.07356 -0.00000 -0.00004 0.00003 -0.00001 2.07354 A31 2.13724 -0.00001 0.00017 -0.00009 0.00008 2.13732 A32 2.07102 0.00001 -0.00013 0.00006 -0.00007 2.07095 A33 2.06356 0.00000 -0.00001 0.00000 -0.00001 2.06355 A34 2.08974 0.00000 -0.00004 0.00003 -0.00001 2.08973 A35 2.12885 -0.00000 0.00005 -0.00004 0.00001 2.12887 A36 2.07841 -0.00000 0.00002 -0.00005 -0.00003 2.07838 A37 2.06148 0.00000 0.00003 0.00001 0.00005 2.06152 A38 2.14213 0.00000 -0.00006 0.00003 -0.00002 2.14210 A39 2.07144 0.00000 -0.00006 0.00012 0.00006 2.07149 A40 2.04597 0.00001 -0.00004 0.00010 0.00006 2.04602 A41 2.08524 -0.00001 0.00001 -0.00000 0.00001 2.08525 A42 2.15138 -0.00000 0.00003 -0.00009 -0.00006 2.15132 A43 2.22984 -0.00000 0.00002 -0.00001 0.00002 2.22985 A44 2.04153 -0.00000 0.00005 -0.00002 0.00003 2.04155 A45 2.01182 0.00001 -0.00007 0.00003 -0.00005 2.01177 A46 1.96703 -0.00001 0.00003 -0.00003 0.00000 1.96703 A47 2.19069 -0.00000 0.00005 -0.00002 0.00003 2.19072 A48 2.12417 0.00001 -0.00007 0.00004 -0.00003 2.12414 A49 1.95070 -0.00000 -0.00002 -0.00001 -0.00002 1.95068 A50 2.09865 0.00000 -0.00005 -0.00000 -0.00005 2.09860 A51 2.23380 0.00000 0.00007 0.00001 0.00008 2.23388 A52 1.99527 0.00000 -0.00002 0.00000 -0.00001 1.99526 A53 2.10047 0.00000 -0.00006 0.00001 -0.00005 2.10042 A54 2.18740 -0.00000 0.00008 -0.00001 0.00006 2.18746 A55 2.12219 0.00001 0.00002 0.00002 0.00004 2.12222 A56 2.08029 -0.00000 0.00001 -0.00001 -0.00000 2.08029 A57 2.08070 -0.00000 -0.00002 -0.00001 -0.00003 2.08067 A58 2.10480 0.00000 0.00001 0.00001 0.00002 2.10482 A59 2.10948 0.00000 0.00001 0.00000 0.00002 2.10949 A60 2.06889 -0.00000 -0.00002 -0.00001 -0.00004 2.06886 A61 2.08929 -0.00000 0.00002 -0.00001 0.00000 2.08929 A62 2.09887 0.00000 -0.00001 0.00000 -0.00000 2.09887 A63 2.09502 0.00000 -0.00001 0.00001 -0.00000 2.09502 A64 2.09725 0.00000 -0.00002 0.00001 -0.00002 2.09724 A65 2.09240 -0.00000 0.00002 -0.00001 0.00001 2.09241 A66 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A67 2.08832 0.00000 0.00002 -0.00000 0.00001 2.08833 A68 2.09448 0.00000 -0.00002 0.00001 -0.00001 2.09447 A69 2.10039 -0.00000 0.00000 -0.00001 -0.00000 2.10038 A70 2.10600 0.00000 0.00000 0.00001 0.00001 2.10601 A71 2.07970 -0.00000 0.00001 -0.00001 0.00000 2.07971 A72 2.09748 0.00000 -0.00002 0.00000 -0.00001 2.09747 A73 3.14197 -0.00000 0.00003 -0.00004 -0.00001 3.14195 A74 3.14124 0.00000 -0.00013 0.00013 -0.00000 3.14124 D1 -0.00691 0.00000 0.00007 0.00000 0.00007 -0.00684 D2 3.08031 -0.00000 0.00027 -0.00012 0.00015 3.08045 D3 0.00160 -0.00000 0.00001 -0.00001 -0.00001 0.00160 D4 3.13552 0.00000 0.00016 0.00003 0.00018 3.13570 D5 -2.88370 -0.00000 0.00058 -0.00023 0.00036 -2.88334 D6 -0.78129 0.00000 0.00059 -0.00021 0.00038 -0.78091 D7 1.29994 -0.00001 0.00056 -0.00032 0.00023 1.30017 D8 0.00206 0.00000 -0.00009 0.00010 0.00001 0.00208 D9 3.13604 -0.00000 -0.00003 0.00002 -0.00001 3.13603 D10 -0.00444 0.00000 0.00006 -0.00004 0.00002 -0.00443 D11 3.13909 -0.00000 -0.00002 0.00001 -0.00001 3.13907 D12 -0.00386 0.00000 -0.00004 0.00009 0.00004 -0.00381 D13 -3.11437 0.00000 0.00008 0.00000 0.00009 -3.11428 D14 0.00110 -0.00000 0.00008 -0.00012 -0.00004 0.00106 D15 -3.13303 -0.00000 0.00002 -0.00003 -0.00001 -3.13304 D16 0.00551 -0.00000 -0.00001 -0.00003 -0.00004 0.00547 D17 -3.13792 -0.00000 0.00007 -0.00008 -0.00001 -3.13793 D18 3.11278 -0.00000 -0.00015 0.00006 -0.00009 3.11269 D19 -0.03065 0.00000 -0.00007 0.00001 -0.00006 -0.03071 D20 1.78122 0.00000 -0.00003 0.00009 0.00006 1.78128 D21 -0.33514 0.00000 -0.00003 0.00007 0.00004 -0.33510 D22 -2.41224 -0.00000 -0.00003 0.00008 0.00004 -2.41220 D23 -1.32265 0.00000 0.00012 -0.00001 0.00011 -1.32254 D24 2.84417 -0.00000 0.00012 -0.00002 0.00010 2.84427 D25 0.76707 -0.00000 0.00012 -0.00002 0.00010 0.76717 D26 0.01049 -0.00000 -0.00013 0.00001 -0.00012 0.01037 D27 -3.07908 0.00000 -0.00033 0.00013 -0.00019 -3.07928 D28 -0.00941 -0.00000 0.00014 -0.00002 0.00012 -0.00929 D29 -3.14108 0.00000 0.00004 -0.00001 0.00003 -3.14106 D30 1.14119 -0.00000 -0.00008 -0.00006 -0.00014 1.14105 D31 -0.97582 -0.00000 -0.00019 0.00004 -0.00016 -0.97598 D32 -3.02558 -0.00000 0.00007 -0.00009 -0.00002 -3.02560 D33 -3.05040 -0.00000 -0.00008 -0.00004 -0.00012 -3.05052 D34 1.11577 0.00000 -0.00020 0.00006 -0.00014 1.11563 D35 -0.93399 0.00000 0.00007 -0.00007 -0.00000 -0.93399 D36 -0.96172 -0.00000 -0.00001 -0.00009 -0.00010 -0.96183 D37 -3.07873 -0.00000 -0.00013 0.00000 -0.00012 -3.07886 D38 1.15469 -0.00000 0.00014 -0.00012 0.00001 1.15471 D39 -0.04259 -0.00000 0.00003 -0.00000 0.00003 -0.04256 D40 -3.13030 -0.00000 0.00009 -0.00013 -0.00004 -3.13033 D41 2.00198 -0.00001 0.00016 -0.00008 0.00008 2.00206 D42 -1.08572 -0.00001 0.00023 -0.00021 0.00002 -1.08571 D43 -2.18400 0.00001 -0.00007 0.00013 0.00006 -2.18394 D44 1.01148 0.00001 -0.00000 0.00000 -0.00000 1.01148 D45 0.11287 0.00000 -0.00062 0.00012 -0.00050 0.11238 D46 -3.02579 0.00000 -0.00040 0.00011 -0.00029 -3.02608 D47 -1.93041 0.00001 -0.00077 0.00014 -0.00063 -1.93104 D48 1.21411 0.00001 -0.00055 0.00013 -0.00042 1.21369 D49 2.25382 -0.00001 -0.00053 -0.00004 -0.00057 2.25325 D50 -0.88485 -0.00001 -0.00031 -0.00005 -0.00036 -0.88521 D51 -3.11162 0.00000 -0.00004 0.00000 -0.00004 -3.11166 D52 -0.02705 0.00000 -0.00012 0.00001 -0.00011 -0.02717 D53 -0.02174 0.00000 -0.00011 0.00013 0.00002 -0.02172 D54 3.06283 0.00000 -0.00018 0.00013 -0.00005 3.06278 D55 0.05263 -0.00000 0.00012 -0.00003 0.00009 0.05272 D56 -3.12637 -0.00000 0.00008 0.00000 0.00008 -3.12629 D57 -3.03607 -0.00000 0.00018 -0.00015 0.00003 -3.03604 D58 0.06811 -0.00000 0.00014 -0.00012 0.00002 0.06814 D59 3.13890 0.00000 -0.00007 0.00007 -0.00000 3.13890 D60 -0.05179 -0.00000 0.00002 -0.00007 -0.00005 -0.05185 D61 0.05214 0.00000 -0.00001 0.00008 0.00007 0.05221 D62 -3.13855 0.00000 0.00008 -0.00007 0.00001 -3.13853 D63 -3.10952 -0.00000 0.00014 -0.00015 -0.00002 -3.10954 D64 0.08268 -0.00000 0.00013 -0.00007 0.00006 0.08274 D65 0.08188 -0.00000 0.00004 -0.00001 0.00004 0.08192 D66 -3.00910 -0.00000 0.00004 0.00008 0.00012 -3.00899 D67 -0.03601 0.00000 -0.00001 0.00002 0.00001 -0.03600 D68 3.05252 -0.00000 -0.00000 -0.00007 -0.00007 3.05245 D69 3.06464 0.00000 -0.00013 0.00008 -0.00005 3.06460 D70 -0.03874 0.00000 -0.00008 0.00004 -0.00004 -0.03878 D71 0.07578 0.00001 0.00021 0.00013 0.00034 0.07612 D72 -3.12478 0.00000 0.00043 -0.00001 0.00042 -3.12436 D73 -3.06870 0.00001 -0.00000 0.00014 0.00014 -3.06856 D74 0.01393 0.00000 0.00022 0.00000 0.00022 0.01415 D75 0.00404 0.00000 -0.00009 0.00002 -0.00006 0.00398 D76 3.13514 0.00000 0.00002 0.00001 0.00003 3.13518 D77 -3.12914 -0.00000 -0.00025 -0.00002 -0.00027 -3.12941 D78 0.00196 -0.00000 -0.00014 -0.00003 -0.00017 0.00179 D79 -3.07037 -0.00001 -0.00257 -0.00008 -0.00264 -3.07302 D80 0.07110 -0.00001 -0.00245 -0.00010 -0.00255 0.06855 D81 0.08230 -0.00001 -0.00268 -0.00007 -0.00275 0.07955 D82 -3.05941 -0.00001 -0.00256 -0.00009 -0.00265 -3.06206 D83 -3.13888 -0.00000 0.00004 -0.00002 0.00003 -3.13885 D84 0.00866 -0.00000 -0.00015 -0.00002 -0.00016 0.00850 D85 0.00283 -0.00000 -0.00007 0.00001 -0.00007 0.00276 D86 -3.13282 -0.00000 -0.00026 0.00001 -0.00026 -3.13307 D87 3.13912 0.00000 -0.00004 0.00002 -0.00003 3.13909 D88 -0.00108 0.00000 -0.00006 0.00002 -0.00004 -0.00112 D89 -0.00259 0.00000 0.00007 -0.00001 0.00006 -0.00252 D90 3.14040 0.00000 0.00005 -0.00001 0.00005 3.14045 D91 -0.00098 0.00000 0.00003 -0.00000 0.00003 -0.00094 D92 -3.14071 -0.00000 -0.00003 -0.00000 -0.00003 -3.14074 D93 3.13480 0.00000 0.00022 -0.00000 0.00022 3.13502 D94 -0.00493 0.00000 0.00016 -0.00000 0.00015 -0.00478 D95 -0.00115 -0.00000 0.00001 -0.00000 0.00001 -0.00114 D96 3.14104 -0.00000 -0.00003 0.00000 -0.00003 3.14101 D97 3.13859 0.00000 0.00007 0.00000 0.00007 3.13866 D98 -0.00240 0.00000 0.00003 0.00000 0.00003 -0.00237 D99 0.00139 0.00000 -0.00001 0.00000 -0.00001 0.00138 D100 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D101 -3.14080 0.00000 0.00003 -0.00000 0.00003 -3.14078 D102 -0.00003 0.00000 0.00004 0.00000 0.00005 0.00002 D103 0.00049 -0.00000 -0.00003 0.00000 -0.00002 0.00047 D104 3.14068 0.00000 -0.00001 0.00000 -0.00001 3.14067 D105 -3.14028 -0.00000 -0.00004 -0.00000 -0.00005 -3.14033 D106 -0.00010 -0.00000 -0.00003 -0.00000 -0.00003 -0.00013 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.011519 0.000006 NO RMS Displacement 0.001871 0.000004 NO Predicted change in Energy=-4.095462D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184207 5.354829 7.720810 2 9 0 -0.340855 7.433986 1.430146 3 9 0 2.935485 10.161252 4.812807 4 8 0 2.701165 5.929085 5.036783 5 1 0 1.754716 5.739127 4.978151 6 7 0 5.193222 6.069051 1.654019 7 7 0 4.920684 8.136652 2.532593 8 7 0 4.745746 7.189124 3.481639 9 7 0 1.869360 7.727567 8.747101 10 7 0 -0.079784 9.143279 15.959764 11 6 0 5.186741 7.414355 1.459143 12 6 0 4.907692 5.966722 2.939787 13 6 0 4.396913 7.545983 4.834429 14 6 0 2.891294 7.321222 5.129076 15 6 0 2.002888 8.104444 4.108029 16 6 0 1.189057 7.404368 3.211427 17 6 0 0.437475 8.120858 2.291378 18 6 0 0.423543 9.516911 2.275045 19 6 0 1.256846 10.208959 3.139236 20 6 0 2.036549 9.496960 4.012007 21 6 0 2.538112 7.843892 6.466901 22 6 0 2.187911 7.122518 7.591285 23 6 0 1.761242 5.502923 9.343040 24 6 0 1.636382 6.849891 9.728650 25 6 0 1.271160 7.319315 11.074246 26 6 0 1.100587 6.427340 12.142047 27 6 0 0.753112 6.892032 13.400963 28 6 0 0.571757 8.266299 13.608474 29 6 0 0.742354 9.167722 12.547658 30 6 0 1.089329 8.692581 11.293723 31 6 0 0.212600 8.749768 14.905375 32 1 0 5.389962 7.876336 0.502249 33 1 0 4.810448 5.056463 3.513321 34 1 0 1.162441 6.321807 3.173670 35 1 0 -0.282843 10.015957 1.611248 36 1 0 2.549000 8.921715 6.592870 37 1 0 1.613096 4.619992 9.950235 38 1 0 1.242177 5.361027 12.004275 39 1 0 0.623352 6.197181 14.223242 40 1 0 0.601914 10.230600 12.711235 41 1 0 1.222523 9.381720 10.467513 42 1 0 4.653006 8.593749 4.975515 43 1 0 4.972437 6.930442 5.529892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090225 0.000000 3 F 5.667680 5.441946 0.000000 4 O 2.793029 4.952418 4.244562 0.000000 5 H 2.802556 4.455593 4.580037 0.967102 0.000000 6 N 6.809569 5.704311 5.641048 4.203931 4.793957 7 N 6.491875 5.421523 3.638598 4.008814 4.663929 8 N 5.281732 5.490181 3.725936 2.861204 3.645312 9 N 2.604283 7.649122 4.747432 4.206293 4.262865 10 N 9.346570 14.632144 11.592358 11.720760 11.642570 11 C 7.243295 5.527707 4.884737 4.602567 5.193130 12 C 5.536240 5.655008 4.999188 3.044268 3.761380 13 C 4.245989 5.835077 2.995976 2.351780 3.204152 14 C 3.329228 4.913409 2.857927 1.408089 1.953871 15 C 4.543726 3.621284 2.365778 2.466245 2.532475 16 C 5.052273 2.348291 3.635221 2.791927 2.492852 17 C 6.338826 1.348818 4.094003 4.179164 3.824463 18 C 7.076667 2.374180 3.628396 5.068259 4.832231 19 C 6.738946 3.629615 2.370853 4.899394 4.858897 20 C 5.561859 4.071107 1.375009 3.771156 3.890267 21 C 2.809443 5.815959 2.874733 2.395477 2.694461 22 C 1.772432 6.667181 4.184819 2.865866 2.988293 23 C 1.682992 8.411998 6.603172 4.428195 4.371280 24 C 2.562566 8.550778 6.067808 4.898496 4.880065 25 C 3.992292 9.778569 7.074758 6.358350 6.316105 26 C 4.676735 10.855225 8.427734 7.300334 7.226542 27 C 6.056003 12.032911 9.444945 8.641856 8.560149 28 C 6.763228 12.240804 9.302786 9.136237 9.070196 29 C 6.317876 11.303905 8.100916 8.410645 8.371235 30 C 5.010495 10.045877 6.896924 7.027391 7.003719 31 C 8.187235 13.550623 10.548285 10.561170 10.487700 32 H 8.291108 5.822278 5.461337 5.619912 6.149502 33 H 4.968815 6.043853 5.591334 2.744355 3.456770 34 H 4.759783 2.556701 4.535613 2.448079 1.986570 35 H 8.070886 2.588964 4.541885 6.110738 5.811967 36 H 3.758723 6.100682 2.203281 3.376447 3.656100 37 H 2.415883 9.183051 7.671209 5.199964 5.098445 38 H 4.385833 10.891068 8.810599 7.141238 7.054932 39 H 6.739989 12.888859 10.469771 9.422325 9.325315 40 H 7.154099 11.660739 8.236232 9.044727 9.016810 41 H 4.968407 9.376130 5.959665 6.603022 6.609448 42 H 4.911437 6.233245 2.330969 3.303616 4.068042 43 H 3.880322 6.729973 3.886067 2.530721 3.475252 6 7 8 9 10 6 N 0.000000 7 N 2.262994 0.000000 8 N 2.189747 1.352442 0.000000 9 N 8.006906 6.935275 6.024003 0.000000 10 N 15.553450 14.363387 13.520653 7.604334 0.000000 11 C 1.359360 1.320906 2.082233 8.013579 15.523964 12 C 1.321060 2.207843 1.346883 6.786525 14.299832 13 C 3.595892 2.433449 1.441899 4.661599 12.098151 14 C 4.352336 3.394860 2.484048 3.781477 11.377653 15 C 4.510346 3.316107 2.958622 4.656271 12.078093 16 C 4.499103 3.862913 3.573427 5.586676 12.928799 17 C 5.218550 4.489721 4.565747 6.624298 13.716328 18 C 5.918044 4.711233 5.055284 6.868744 13.699068 19 C 5.902521 4.252785 4.626993 6.162843 12.933994 20 C 5.222571 3.515301 3.598214 5.057650 12.138898 21 C 5.776115 4.608811 3.770167 2.379091 9.932584 22 C 6.737418 5.838397 4.841089 1.342934 8.902660 23 C 8.439196 7.956179 6.790182 2.305618 7.773197 24 C 8.857793 8.014090 6.986300 1.337174 6.857961 25 C 10.280389 9.324532 8.350891 2.437236 5.387038 26 C 11.263958 10.481244 9.427097 3.715812 4.831621 27 C 12.585014 11.706375 10.696840 4.858247 3.508460 28 C 13.003647 11.899795 11.006148 5.060331 2.592713 29 C 12.168951 10.900600 10.106172 4.217632 3.509839 30 C 10.800405 9.578400 8.755480 2.832840 4.831344 31 C 14.408028 13.252460 12.388978 6.458644 1.162788 32 H 2.152106 2.100067 3.124745 8.966290 16.445607 33 H 2.151478 3.234431 2.133878 6.570940 13.983217 34 H 4.315138 4.222443 3.699616 5.791289 13.152491 35 H 6.750346 5.608686 6.064326 7.796736 14.376463 36 H 6.286640 4.767291 4.184176 2.555115 9.731305 37 H 9.151190 8.850336 7.632606 3.342189 7.709760 38 H 11.101345 10.533198 9.394268 4.074684 5.630178 39 H 13.374808 12.605550 11.548165 5.820888 3.491332 40 H 12.675197 11.253495 10.564439 4.856536 3.492838 41 H 10.218508 8.842485 8.125455 2.472739 5.649573 42 H 4.206932 2.499692 2.052618 4.766951 11.973095 43 H 3.976573 3.231319 2.076932 4.540367 11.798466 11 12 13 14 15 11 C 0.000000 12 C 2.089453 0.000000 13 C 3.468963 2.518854 0.000000 14 C 4.329684 3.270094 1.550556 0.000000 15 C 4.198778 3.791111 2.563375 1.563726 0.000000 16 C 4.364869 3.996105 3.597851 2.565522 1.398686 17 C 4.873119 5.004355 4.740753 3.835776 2.398125 18 C 5.270151 5.757891 5.120807 4.365356 2.801646 19 C 5.106525 5.600449 4.452543 3.869097 2.433951 20 C 4.558297 4.675007 3.170806 2.590805 1.396228 21 C 5.681318 4.645342 2.491758 1.479086 2.432824 22 C 6.832372 5.510852 3.557986 2.568404 3.623739 23 C 8.805876 7.149608 5.607890 4.726597 5.850782 24 C 9.017118 7.587497 5.662021 4.790933 5.770582 25 C 10.382245 9.012396 6.982624 6.161970 7.048407 26 C 11.480212 9.969342 8.094344 7.292970 8.256650 27 C 12.748998 11.293933 9.332227 8.554539 9.454656 28 C 13.024213 11.743478 9.598675 8.841584 9.608996 29 C 12.074023 10.950234 8.687908 7.941213 8.599235 30 C 10.730406 9.581150 7.346924 6.567387 7.267372 31 C 14.398838 13.151597 10.971852 10.236804 10.963770 32 H 1.081837 3.133816 4.456799 5.287629 4.952368 33 H 3.149745 1.080264 2.848516 3.379786 4.186438 34 H 4.508686 3.769309 3.836474 2.794884 2.181094 35 H 6.058698 6.715874 6.195949 5.450858 3.887462 36 H 5.965313 5.257416 2.898196 2.195776 2.672191 37 H 9.626944 7.862215 6.517863 5.672214 6.813569 38 H 11.444455 9.796316 8.132225 7.336914 8.393791 39 H 13.609858 12.071662 10.208273 9.439855 10.385485 40 H 12.472427 11.497893 9.146216 8.437705 8.972091 41 H 10.036746 9.050377 6.721482 5.960650 6.533257 42 H 3.747095 3.333215 1.087798 2.178655 2.831091 43 H 4.105008 2.764342 1.092606 2.155114 3.495454 16 17 18 19 20 16 C 0.000000 17 C 1.387344 0.000000 18 C 2.434268 1.396218 0.000000 19 C 2.806338 2.397998 1.385694 0.000000 20 C 2.395435 2.722362 2.370489 1.369893 0.000000 21 C 3.551231 4.682347 4.984180 4.278848 3.001784 22 C 4.501144 5.670072 6.091676 5.496703 4.297920 23 C 6.445119 7.637530 8.237602 7.803100 6.666937 24 C 6.556046 7.639748 8.008758 7.405928 6.312458 25 C 7.863707 8.858683 9.108996 8.444799 7.429885 26 C 8.984340 10.017154 10.361542 9.766046 8.740489 27 C 10.211718 11.181794 11.436112 10.796240 9.827786 28 C 10.450960 11.318827 11.403184 10.669969 9.785312 29 C 9.511791 10.314075 10.283489 9.479836 8.639484 30 C 8.184922 9.044003 9.080713 8.295971 7.386992 31 C 11.811519 12.631667 12.655364 11.902173 11.070256 32 H 5.020956 5.271423 5.522644 5.429316 5.117636 33 H 4.326462 5.477824 6.377606 6.270266 5.259394 34 H 1.083546 2.130868 3.400321 3.888450 3.398304 35 H 3.398155 2.138419 1.090255 2.177760 3.378250 36 H 3.947903 4.858265 4.849272 3.905669 2.693394 37 H 7.303704 8.502720 9.181688 8.817777 7.695888 38 H 9.027305 10.129391 10.611288 10.104038 9.034009 39 H 11.092221 12.087367 12.402416 11.804697 10.823816 40 H 9.928679 10.632566 10.462085 9.594403 8.847202 41 H 7.520759 8.309949 8.232446 7.374900 6.507648 42 H 4.065167 5.019853 5.102267 4.185060 2.930868 43 H 4.462493 5.698328 6.162490 5.501775 4.184547 21 22 23 24 25 21 C 0.000000 22 C 1.381035 0.000000 23 C 3.788910 2.423589 0.000000 24 C 3.527061 2.224150 1.406630 0.000000 25 C 4.807075 3.606963 2.556665 1.471181 0.000000 26 C 6.023319 4.730220 3.020836 2.508009 1.401753 27 C 7.223121 5.988667 4.405983 3.777277 2.421685 28 C 7.419370 6.334569 5.219679 4.265287 2.794326 29 C 6.477104 5.553209 4.973777 3.757450 2.422228 30 C 5.110524 4.168937 3.798756 2.478755 1.402531 31 C 8.799798 7.748917 6.624188 5.695188 4.224251 32 H 6.611442 7.815100 9.846841 10.013462 11.359662 33 H 4.653698 5.270301 6.594134 7.205650 8.649546 34 H 3.880023 4.605219 6.252220 6.593273 7.964040 35 H 6.021048 7.087838 9.182938 8.921861 9.961683 36 H 1.085214 2.089097 4.457817 3.867615 4.927808 37 H 4.835577 3.486789 1.081758 2.241002 2.943920 38 H 6.205366 4.844765 2.715094 2.747832 2.168106 39 H 8.157131 6.876551 5.058968 4.653344 3.405145 40 H 6.959665 6.195922 5.919435 4.625487 3.406347 41 H 4.483367 3.782679 4.074276 2.669711 2.150351 42 H 2.694308 3.883744 6.082005 5.893501 7.089117 43 H 2.763750 3.469844 5.185526 5.363331 6.677614 26 27 28 29 30 26 C 0.000000 27 C 1.386199 0.000000 28 C 2.410776 1.401628 0.000000 29 C 2.793303 2.430434 1.402497 0.000000 30 C 2.418904 2.792039 2.409911 1.385100 0.000000 31 C 3.717281 2.450835 1.429925 2.452377 3.716981 32 H 12.489323 13.742127 13.969263 12.975354 11.645497 33 H 9.491958 10.844204 11.409718 10.727119 9.359633 34 H 8.969211 10.251352 10.630856 9.805476 8.459384 35 H 11.211145 12.240486 12.154220 11.017059 9.868358 36 H 6.254052 7.327685 7.318317 6.227679 4.927592 37 H 2.886730 4.220102 5.269028 5.309110 4.320333 38 H 1.084459 2.129295 3.385783 3.877630 3.409912 39 H 2.147580 1.084342 2.159132 3.412602 3.876368 40 H 3.877813 3.412422 2.159728 1.084523 2.147653 41 H 3.398131 3.876084 3.396071 2.145545 1.084102 42 H 8.286868 9.438919 9.554674 8.541662 7.254607 43 H 7.678862 8.930730 9.295912 8.494001 7.169757 31 32 33 34 35 31 C 0.000000 32 H 15.330296 0.000000 33 H 12.828078 4.165822 0.000000 34 H 12.017907 5.236886 3.876134 0.000000 35 H 13.363476 6.163487 7.359081 4.263420 0.000000 36 H 8.636323 6.801437 5.434882 4.513645 5.833803 37 H 6.600746 10.683302 7.200516 7.001507 10.111861 38 H 4.578207 12.483088 9.215292 8.883076 11.489519 39 H 2.673896 14.622098 11.555752 11.063416 13.208581 40 H 2.675571 13.323936 11.361561 10.322693 11.137260 41 H 4.594989 10.905971 8.941020 7.909919 9.005654 42 H 10.878587 4.589977 3.830822 4.537886 6.140324 43 H 10.670786 5.132858 2.757643 4.520872 7.245284 36 37 38 39 40 36 H 0.000000 37 H 5.536483 0.000000 38 H 6.608297 2.214902 0.000000 39 H 8.327891 4.661084 2.450696 0.000000 40 H 6.552764 6.334393 4.962103 4.307562 0.000000 41 H 4.121165 4.805641 4.304416 4.960423 2.477910 42 H 2.673993 7.055469 8.455041 10.368322 8.884367 43 H 3.311818 6.013550 7.635151 9.748156 9.031290 41 42 43 41 H 0.000000 42 H 6.523124 0.000000 43 H 6.667137 1.782123 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150137 0.0583531 0.0551805 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5879413362 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.002597 -0.001456 0.000835 Rot= 1.000000 0.000025 -0.000007 -0.000096 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 3.77D-15 for 2497. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2497 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1711 222. Error on total polarization charges = 0.01014 SCF Done: E(RAPF) = -1753.54762651 A.U. after 8 cycles NFock= 8 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 0.000002484 -0.000017349 -0.000003150 2 9 0.000001464 0.000005773 0.000010137 3 9 0.000019535 0.000021115 0.000017755 4 8 -0.000025302 -0.000009226 -0.000013029 5 1 0.000020243 0.000000685 0.000010531 6 7 -0.000004636 -0.000008293 0.000022404 7 7 0.000002356 -0.000001602 -0.000001867 8 7 -0.000015043 0.000002469 0.000016168 9 7 -0.000000016 -0.000011147 -0.000018405 10 7 0.000001211 0.000005500 0.000016857 11 6 -0.000000715 0.000006495 -0.000007038 12 6 0.000005698 -0.000010856 -0.000031548 13 6 0.000011656 -0.000011259 -0.000009976 14 6 0.000044511 0.000016931 -0.000005317 15 6 -0.000019596 0.000002075 -0.000013056 16 6 -0.000006950 0.000006202 -0.000002540 17 6 -0.000003380 -0.000032582 -0.000010359 18 6 0.000002011 0.000036894 0.000008524 19 6 0.000020669 -0.000011551 0.000013536 20 6 -0.000046672 -0.000009918 -0.000033447 21 6 -0.000019627 0.000003512 0.000018889 22 6 -0.000008044 0.000029995 0.000009224 23 6 -0.000003393 0.000019507 0.000015319 24 6 0.000007903 -0.000022727 -0.000016047 25 6 -0.000002141 -0.000010234 0.000011005 26 6 -0.000000255 -0.000004547 -0.000000203 27 6 0.000002089 -0.000013875 0.000007132 28 6 -0.000001572 0.000010203 0.000019842 29 6 0.000003640 0.000007256 -0.000009707 30 6 0.000001669 0.000011683 0.000008751 31 6 0.000007256 -0.000013367 -0.000031916 32 1 -0.000003405 0.000000797 0.000003214 33 1 -0.000001728 0.000004984 -0.000000857 34 1 0.000007554 0.000006230 0.000011618 35 1 0.000003381 -0.000005237 0.000002164 36 1 0.000003087 -0.000005237 -0.000009008 37 1 0.000002955 0.000003183 -0.000002845 38 1 -0.000002451 0.000007115 0.000003089 39 1 0.000002006 0.000002554 -0.000003720 40 1 0.000003604 -0.000003166 -0.000000893 41 1 0.000001413 -0.000002974 0.000001575 42 1 -0.000004132 -0.000010284 -0.000001073 43 1 -0.000009336 0.000004272 -0.000001735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046672 RMS 0.000013329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033084 RMS 0.000006931 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= -4.58D-08 DEPred=-4.10D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.56D-03 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00283 0.00814 0.00993 0.01177 Eigenvalues --- 0.01199 0.01481 0.01554 0.01709 0.01783 Eigenvalues --- 0.01799 0.01853 0.02020 0.02045 0.02063 Eigenvalues --- 0.02066 0.02122 0.02128 0.02132 0.02151 Eigenvalues --- 0.02170 0.02171 0.02187 0.02200 0.02206 Eigenvalues --- 0.02252 0.02293 0.02304 0.02368 0.02457 Eigenvalues --- 0.02480 0.02511 0.02617 0.03750 0.04587 Eigenvalues --- 0.05510 0.06293 0.06549 0.06968 0.07439 Eigenvalues --- 0.08201 0.08466 0.09429 0.11874 0.12943 Eigenvalues --- 0.15810 0.15875 0.15967 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16010 0.16070 0.16279 Eigenvalues --- 0.16812 0.17984 0.20169 0.22039 0.22243 Eigenvalues --- 0.22728 0.23021 0.23433 0.23587 0.23769 Eigenvalues --- 0.23844 0.24033 0.24706 0.24882 0.24977 Eigenvalues --- 0.25026 0.25081 0.25316 0.25844 0.27023 Eigenvalues --- 0.27462 0.28214 0.31226 0.32994 0.34324 Eigenvalues --- 0.34399 0.34581 0.34968 0.35199 0.35320 Eigenvalues --- 0.35359 0.35412 0.35441 0.35529 0.35744 Eigenvalues --- 0.35812 0.35890 0.36226 0.36733 0.38720 Eigenvalues --- 0.39835 0.41144 0.41627 0.41800 0.42361 Eigenvalues --- 0.43239 0.44462 0.45213 0.45426 0.46368 Eigenvalues --- 0.46595 0.46647 0.47019 0.47444 0.48505 Eigenvalues --- 0.49068 0.49611 0.51485 0.52077 0.53292 Eigenvalues --- 0.53808 0.54224 0.55350 0.56760 0.59713 Eigenvalues --- 0.65129 0.67335 1.27498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.14663607D-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: 1.72342 -0.41368 -0.30973 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00193108 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34941 0.00002 -0.00009 0.00006 -0.00003 3.34938 R2 3.18039 0.00000 0.00004 0.00001 0.00005 3.18044 R3 2.54890 -0.00001 0.00001 -0.00002 -0.00001 2.54889 R4 2.59839 0.00003 -0.00008 0.00004 -0.00003 2.59836 R5 1.82756 -0.00002 0.00002 -0.00003 -0.00000 1.82755 R6 2.66090 0.00001 -0.00008 0.00002 -0.00006 2.66084 R7 2.56882 0.00001 -0.00003 0.00002 -0.00001 2.56881 R8 2.49644 -0.00002 0.00002 -0.00003 -0.00001 2.49643 R9 2.55575 -0.00000 -0.00001 0.00000 -0.00001 2.55574 R10 2.49615 -0.00000 0.00001 -0.00001 0.00001 2.49616 R11 2.54524 0.00001 -0.00001 0.00001 0.00001 2.54525 R12 2.72479 -0.00001 0.00002 -0.00002 -0.00001 2.72479 R13 2.53778 -0.00002 0.00001 -0.00003 -0.00002 2.53776 R14 2.52689 0.00001 0.00001 0.00001 0.00002 2.52691 R15 2.19735 0.00002 -0.00001 0.00001 0.00000 2.19735 R16 2.04438 -0.00000 0.00000 -0.00001 -0.00000 2.04437 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.93013 -0.00001 0.00001 -0.00004 -0.00003 2.93009 R19 2.05564 -0.00001 0.00000 -0.00002 -0.00001 2.05563 R20 2.06473 -0.00001 0.00001 -0.00001 -0.00000 2.06472 R21 2.95501 0.00001 0.00010 0.00004 0.00013 2.95515 R22 2.79507 0.00001 -0.00005 0.00003 -0.00002 2.79505 R23 2.64313 -0.00002 0.00003 -0.00002 0.00001 2.64314 R24 2.63849 0.00000 -0.00001 -0.00001 -0.00002 2.63847 R25 2.62170 -0.00001 -0.00000 -0.00001 -0.00001 2.62169 R26 2.04761 -0.00001 0.00001 -0.00001 -0.00001 2.04760 R27 2.63847 0.00003 -0.00002 0.00004 0.00002 2.63849 R28 2.61858 -0.00000 -0.00002 -0.00001 -0.00003 2.61855 R29 2.06028 -0.00001 0.00000 -0.00001 -0.00001 2.06027 R30 2.58872 -0.00003 0.00004 -0.00004 -0.00000 2.58872 R31 2.60978 0.00000 0.00002 0.00001 0.00003 2.60981 R32 2.05076 -0.00001 0.00000 -0.00001 -0.00001 2.05075 R33 2.65815 -0.00002 0.00002 -0.00004 -0.00002 2.65812 R34 2.04423 -0.00000 0.00000 -0.00001 -0.00000 2.04422 R35 2.78013 0.00002 0.00001 0.00002 0.00003 2.78016 R36 2.64893 0.00000 0.00001 -0.00000 0.00000 2.64893 R37 2.65040 0.00001 0.00001 0.00001 0.00001 2.65041 R38 2.61954 -0.00000 -0.00001 0.00000 -0.00001 2.61953 R39 2.04933 -0.00001 -0.00001 -0.00001 -0.00002 2.04931 R40 2.64869 0.00001 -0.00001 0.00001 0.00000 2.64870 R41 2.04911 -0.00000 0.00001 -0.00001 -0.00000 2.04911 R42 2.65033 0.00001 -0.00001 0.00001 -0.00000 2.65033 R43 2.70217 -0.00002 0.00002 -0.00003 -0.00001 2.70216 R44 2.61746 -0.00001 0.00000 -0.00001 -0.00001 2.61745 R45 2.04945 -0.00000 0.00001 -0.00001 -0.00000 2.04945 R46 2.04866 -0.00000 -0.00000 -0.00000 -0.00001 2.04865 A1 1.55400 -0.00000 0.00002 -0.00002 0.00001 1.55401 A2 1.90743 0.00001 0.00000 0.00002 0.00002 1.90745 A3 1.78765 0.00000 -0.00001 0.00001 -0.00000 1.78765 A4 1.78566 0.00000 -0.00002 0.00000 -0.00002 1.78565 A5 1.91558 -0.00000 0.00001 -0.00000 0.00001 1.91559 A6 2.11327 -0.00001 0.00001 -0.00002 -0.00002 2.11326 A7 2.25382 0.00001 -0.00002 0.00003 0.00000 2.25383 A8 1.95776 0.00000 0.00001 -0.00000 0.00001 1.95777 A9 2.01045 -0.00000 0.00002 -0.00001 0.00001 2.01046 A10 2.15140 0.00000 -0.00001 0.00002 0.00001 2.15140 A11 2.12132 -0.00000 -0.00001 -0.00001 -0.00002 2.12130 A12 1.92542 0.00000 -0.00000 -0.00000 -0.00001 1.92542 A13 2.21613 0.00000 -0.00004 0.00002 -0.00002 2.21611 A14 2.14163 -0.00000 0.00004 -0.00002 0.00002 2.14166 A15 1.95770 0.00000 -0.00000 -0.00000 -0.00000 1.95770 A16 1.87875 -0.00000 0.00000 0.00000 0.00001 1.87876 A17 1.90744 0.00000 -0.00003 0.00003 0.00000 1.90744 A18 1.92152 -0.00000 -0.00000 -0.00001 -0.00001 1.92151 A19 1.88479 -0.00001 0.00001 -0.00003 -0.00001 1.88478 A20 1.91354 0.00000 0.00001 0.00000 0.00002 1.91356 A21 1.83586 -0.00001 0.00008 -0.00006 0.00001 1.83587 A22 1.95593 0.00000 0.00001 -0.00002 -0.00000 1.95593 A23 1.95672 -0.00000 0.00005 -0.00001 0.00004 1.95676 A24 1.93369 0.00001 -0.00003 0.00005 0.00002 1.93372 A25 1.93106 0.00002 0.00003 0.00010 0.00014 1.93120 A26 1.85245 -0.00001 -0.00014 -0.00005 -0.00020 1.85225 A27 2.09260 -0.00001 -0.00004 -0.00002 -0.00005 2.09254 A28 2.13028 0.00001 0.00001 0.00000 0.00001 2.13029 A29 2.05911 0.00000 0.00003 0.00001 0.00004 2.05915 A30 2.07354 0.00000 -0.00002 0.00001 -0.00001 2.07353 A31 2.13732 -0.00001 0.00010 -0.00008 0.00002 2.13734 A32 2.07095 0.00001 -0.00008 0.00007 -0.00001 2.07094 A33 2.06355 0.00000 -0.00001 0.00002 0.00001 2.06356 A34 2.08973 0.00001 -0.00002 0.00001 -0.00001 2.08972 A35 2.12887 -0.00001 0.00002 -0.00003 -0.00000 2.12886 A36 2.07838 0.00000 -0.00002 -0.00000 -0.00002 2.07836 A37 2.06152 -0.00000 0.00005 -0.00003 0.00002 2.06155 A38 2.14210 0.00000 -0.00003 0.00003 -0.00000 2.14210 A39 2.07149 -0.00000 0.00004 0.00002 0.00006 2.07155 A40 2.04602 0.00000 0.00004 0.00001 0.00005 2.04608 A41 2.08525 -0.00001 0.00001 -0.00001 0.00000 2.08525 A42 2.15132 0.00001 -0.00005 -0.00000 -0.00006 2.15126 A43 2.22985 -0.00001 0.00001 -0.00001 0.00001 2.22986 A44 2.04155 -0.00001 0.00004 -0.00004 -0.00000 2.04155 A45 2.01177 0.00001 -0.00005 0.00005 -0.00000 2.01177 A46 1.96703 -0.00001 0.00000 -0.00000 -0.00000 1.96703 A47 2.19072 -0.00001 0.00004 -0.00003 0.00001 2.19073 A48 2.12414 0.00001 -0.00003 0.00003 -0.00001 2.12413 A49 1.95068 0.00000 -0.00003 0.00001 -0.00002 1.95066 A50 2.09860 -0.00000 -0.00005 -0.00001 -0.00006 2.09854 A51 2.23388 0.00000 0.00008 -0.00000 0.00008 2.23396 A52 1.99526 0.00000 -0.00002 0.00001 -0.00000 1.99526 A53 2.10042 0.00000 -0.00005 -0.00000 -0.00006 2.10036 A54 2.18746 -0.00000 0.00007 -0.00001 0.00006 2.18752 A55 2.12222 0.00001 0.00003 0.00002 0.00006 2.12228 A56 2.08029 -0.00001 -0.00000 -0.00002 -0.00002 2.08027 A57 2.08067 -0.00000 -0.00003 -0.00000 -0.00003 2.08064 A58 2.10482 0.00000 0.00002 0.00000 0.00002 2.10484 A59 2.10949 0.00000 0.00002 0.00001 0.00002 2.10952 A60 2.06886 -0.00000 -0.00004 -0.00001 -0.00005 2.06881 A61 2.08929 -0.00000 0.00001 -0.00000 0.00000 2.08930 A62 2.09887 0.00000 -0.00000 0.00000 -0.00000 2.09887 A63 2.09502 0.00000 -0.00000 0.00000 -0.00000 2.09502 A64 2.09724 0.00000 -0.00002 -0.00000 -0.00002 2.09722 A65 2.09241 -0.00000 0.00001 -0.00001 0.00001 2.09242 A66 2.09353 0.00000 0.00000 0.00001 0.00001 2.09354 A67 2.08833 -0.00000 0.00001 -0.00000 0.00001 2.08834 A68 2.09447 0.00000 -0.00001 0.00000 -0.00000 2.09447 A69 2.10038 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A70 2.10601 0.00000 0.00001 0.00001 0.00002 2.10603 A71 2.07971 -0.00000 0.00001 -0.00002 -0.00001 2.07970 A72 2.09747 0.00000 -0.00001 0.00001 -0.00001 2.09746 A73 3.14195 -0.00000 -0.00000 -0.00001 -0.00001 3.14194 A74 3.14124 0.00000 -0.00004 0.00005 0.00001 3.14125 D1 -0.00684 -0.00000 0.00006 -0.00003 0.00003 -0.00681 D2 3.08045 -0.00000 0.00017 -0.00011 0.00006 3.08051 D3 0.00160 0.00000 0.00001 0.00003 0.00004 0.00164 D4 3.13570 0.00000 0.00020 0.00003 0.00023 3.13593 D5 -2.88334 -0.00000 0.00040 -0.00039 0.00001 -2.88334 D6 -0.78091 0.00000 0.00042 -0.00038 0.00004 -0.78087 D7 1.30017 -0.00001 0.00028 -0.00047 -0.00019 1.29998 D8 0.00208 0.00000 0.00000 -0.00002 -0.00002 0.00206 D9 3.13603 0.00000 -0.00000 0.00000 -0.00000 3.13603 D10 -0.00443 -0.00000 0.00000 0.00002 0.00002 -0.00440 D11 3.13907 0.00000 -0.00001 0.00002 0.00001 3.13908 D12 -0.00381 0.00000 0.00001 0.00001 0.00001 -0.00380 D13 -3.11428 -0.00000 0.00008 -0.00007 0.00001 -3.11427 D14 0.00106 -0.00000 -0.00000 0.00001 0.00000 0.00106 D15 -3.13304 -0.00000 0.00000 -0.00001 -0.00001 -3.13305 D16 0.00547 0.00000 -0.00000 -0.00002 -0.00002 0.00545 D17 -3.13793 -0.00000 0.00001 -0.00002 -0.00001 -3.13794 D18 3.11269 0.00000 -0.00008 0.00006 -0.00002 3.11267 D19 -0.03071 0.00000 -0.00007 0.00007 -0.00000 -0.03071 D20 1.78128 0.00000 0.00003 0.00005 0.00008 1.78135 D21 -0.33510 0.00000 0.00003 0.00006 0.00009 -0.33501 D22 -2.41220 -0.00000 0.00002 0.00004 0.00006 -2.41214 D23 -1.32254 -0.00000 0.00011 -0.00004 0.00007 -1.32247 D24 2.84427 0.00000 0.00011 -0.00003 0.00008 2.84435 D25 0.76717 -0.00000 0.00011 -0.00006 0.00005 0.76722 D26 0.01037 0.00000 -0.00012 0.00001 -0.00010 0.01027 D27 -3.07928 0.00000 -0.00022 0.00009 -0.00013 -3.07940 D28 -0.00929 -0.00000 0.00013 0.00001 0.00014 -0.00915 D29 -3.14106 0.00000 0.00002 0.00002 0.00004 -3.14102 D30 1.14105 0.00000 -0.00004 0.00002 -0.00002 1.14103 D31 -0.97598 0.00000 -0.00008 0.00005 -0.00003 -0.97601 D32 -3.02560 0.00000 0.00009 0.00002 0.00011 -3.02549 D33 -3.05052 0.00000 -0.00003 0.00001 -0.00002 -3.05054 D34 1.11563 0.00000 -0.00008 0.00004 -0.00004 1.11560 D35 -0.93399 0.00000 0.00009 0.00002 0.00011 -0.93388 D36 -0.96183 -0.00000 -0.00001 -0.00000 -0.00001 -0.96184 D37 -3.07886 -0.00000 -0.00006 0.00003 -0.00003 -3.07888 D38 1.15471 -0.00000 0.00012 -0.00000 0.00012 1.15482 D39 -0.04256 0.00000 0.00004 0.00003 0.00007 -0.04250 D40 -3.13033 -0.00000 -0.00002 0.00008 0.00006 -3.13027 D41 2.00206 -0.00001 0.00012 -0.00003 0.00009 2.00216 D42 -1.08571 -0.00001 0.00007 0.00002 0.00009 -1.08562 D43 -2.18394 0.00001 0.00006 0.00009 0.00015 -2.18378 D44 1.01148 0.00001 0.00001 0.00014 0.00015 1.01162 D45 0.11238 0.00000 -0.00057 0.00014 -0.00043 0.11195 D46 -3.02608 0.00000 -0.00034 0.00015 -0.00019 -3.02627 D47 -1.93104 0.00001 -0.00072 0.00016 -0.00056 -1.93159 D48 1.21369 0.00001 -0.00049 0.00017 -0.00032 1.21337 D49 2.25325 -0.00001 -0.00062 0.00008 -0.00054 2.25271 D50 -0.88521 -0.00000 -0.00039 0.00008 -0.00030 -0.88551 D51 -3.11166 0.00000 -0.00005 0.00010 0.00005 -3.11161 D52 -0.02717 0.00000 -0.00013 0.00008 -0.00005 -0.02722 D53 -0.02172 0.00000 0.00000 0.00005 0.00006 -0.02166 D54 3.06278 0.00000 -0.00008 0.00003 -0.00004 3.06273 D55 0.05272 -0.00000 0.00008 -0.00003 0.00004 0.05277 D56 -3.12629 -0.00000 0.00010 -0.00020 -0.00009 -3.12638 D57 -3.03604 -0.00000 0.00002 0.00002 0.00004 -3.03599 D58 0.06814 -0.00000 0.00005 -0.00015 -0.00010 0.06804 D59 3.13890 0.00000 0.00000 0.00001 0.00001 3.13891 D60 -0.05185 0.00000 -0.00006 0.00004 -0.00001 -0.05186 D61 0.05221 0.00000 0.00008 0.00003 0.00011 0.05231 D62 -3.13853 0.00000 0.00002 0.00006 0.00008 -3.13845 D63 -3.10954 -0.00000 -0.00001 -0.00001 -0.00002 -3.10956 D64 0.08274 -0.00000 0.00006 -0.00005 0.00002 0.08276 D65 0.08192 -0.00000 0.00004 -0.00004 0.00000 0.08192 D66 -3.00899 -0.00000 0.00012 -0.00008 0.00004 -3.00894 D67 -0.03600 -0.00000 0.00002 -0.00005 -0.00004 -0.03604 D68 3.05245 -0.00000 -0.00006 -0.00002 -0.00008 3.05237 D69 3.06460 0.00000 -0.00003 -0.00002 -0.00005 3.06454 D70 -0.03878 0.00000 -0.00006 0.00015 0.00009 -0.03869 D71 0.07612 0.00000 0.00034 0.00012 0.00046 0.07658 D72 -3.12436 0.00000 0.00045 0.00003 0.00049 -3.12387 D73 -3.06856 0.00000 0.00011 0.00012 0.00023 -3.06833 D74 0.01415 0.00000 0.00023 0.00003 0.00025 0.01440 D75 0.00398 -0.00000 -0.00008 -0.00003 -0.00011 0.00387 D76 3.13518 -0.00000 0.00003 -0.00004 -0.00001 3.13517 D77 -3.12941 -0.00000 -0.00028 -0.00003 -0.00032 -3.12972 D78 0.00179 -0.00000 -0.00017 -0.00004 -0.00021 0.00158 D79 -3.07302 -0.00000 -0.00278 -0.00007 -0.00286 -3.07587 D80 0.06855 -0.00000 -0.00268 -0.00008 -0.00276 0.06579 D81 0.07955 -0.00000 -0.00290 -0.00007 -0.00297 0.07659 D82 -3.06206 -0.00000 -0.00280 -0.00008 -0.00287 -3.06494 D83 -3.13885 -0.00000 0.00003 -0.00002 0.00001 -3.13884 D84 0.00850 -0.00000 -0.00017 -0.00003 -0.00020 0.00830 D85 0.00276 -0.00000 -0.00007 -0.00001 -0.00008 0.00268 D86 -3.13307 -0.00000 -0.00027 -0.00002 -0.00029 -3.13336 D87 3.13909 0.00000 -0.00003 0.00002 -0.00001 3.13908 D88 -0.00112 0.00000 -0.00005 0.00001 -0.00004 -0.00116 D89 -0.00252 0.00000 0.00007 0.00001 0.00008 -0.00245 D90 3.14045 0.00000 0.00005 0.00000 0.00005 3.14050 D91 -0.00094 0.00000 0.00003 -0.00000 0.00003 -0.00091 D92 -3.14074 -0.00000 -0.00003 -0.00000 -0.00004 -3.14078 D93 3.13502 0.00000 0.00023 0.00001 0.00024 3.13526 D94 -0.00478 0.00000 0.00016 0.00001 0.00017 -0.00461 D95 -0.00114 0.00000 0.00001 0.00001 0.00002 -0.00113 D96 3.14101 -0.00000 -0.00003 0.00001 -0.00002 3.14099 D97 3.13866 0.00000 0.00008 0.00001 0.00009 3.13875 D98 -0.00237 0.00000 0.00004 0.00001 0.00005 -0.00232 D99 0.00138 -0.00000 -0.00001 -0.00001 -0.00002 0.00136 D100 -3.14101 0.00000 0.00001 -0.00000 0.00001 -3.14100 D101 -3.14078 0.00000 0.00003 -0.00001 0.00002 -3.14076 D102 0.00002 0.00000 0.00005 -0.00000 0.00005 0.00007 D103 0.00047 -0.00000 -0.00003 -0.00000 -0.00003 0.00044 D104 3.14067 0.00000 -0.00001 0.00001 -0.00000 3.14067 D105 -3.14033 -0.00000 -0.00005 -0.00001 -0.00005 -3.14038 D106 -0.00013 -0.00000 -0.00003 0.00000 -0.00003 -0.00016 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.012021 0.000006 NO RMS Displacement 0.001931 0.000004 NO Predicted change in Energy=-3.464803D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185725 5.354715 7.721110 2 9 0 -0.341810 7.432747 1.431757 3 9 0 2.935250 10.161291 4.812698 4 8 0 2.702444 5.928995 5.036958 5 1 0 1.756043 5.738696 4.978709 6 7 0 5.192988 6.069812 1.653180 7 7 0 4.920220 8.137324 2.531910 8 7 0 4.745931 7.189721 3.480995 9 7 0 1.869964 7.727416 8.747146 10 7 0 -0.081227 9.143784 15.959075 11 6 0 5.186051 7.415113 1.458342 12 6 0 4.908021 5.967372 2.939058 13 6 0 4.397531 7.546461 4.833924 14 6 0 2.892131 7.321166 5.129187 15 6 0 2.002958 8.104130 4.108500 16 6 0 1.188930 7.403721 3.212332 17 6 0 0.436720 8.119909 2.292570 18 6 0 0.422357 9.515968 2.276140 19 6 0 1.255838 10.208300 3.139904 20 6 0 2.036135 9.496645 4.012422 21 6 0 2.539089 7.843787 6.467057 22 6 0 2.188917 7.122378 7.591447 23 6 0 1.762345 5.502798 9.343259 24 6 0 1.636937 6.849750 9.728705 25 6 0 1.271249 7.319269 11.074160 26 6 0 1.097277 6.427143 12.141289 27 6 0 0.749416 6.891973 13.400043 28 6 0 0.571051 8.266553 13.608090 29 6 0 0.745000 9.168125 12.547947 30 6 0 1.092333 8.692839 11.294170 31 6 0 0.211482 8.750166 14.904816 32 1 0 5.388747 7.877184 0.501382 33 1 0 4.811279 5.057062 3.512594 34 1 0 1.162678 6.321153 3.174609 35 1 0 -0.284495 10.014771 1.612664 36 1 0 2.549841 8.921610 6.593013 37 1 0 1.614558 4.619829 9.950485 38 1 0 1.236287 5.360554 12.003103 39 1 0 0.616990 6.196982 14.221776 40 1 0 0.606878 10.231244 12.711926 41 1 0 1.228102 9.382106 10.468489 42 1 0 4.653295 8.594317 4.974903 43 1 0 4.973547 6.931120 5.529155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089613 0.000000 3 F 5.667788 5.441951 0.000000 4 O 2.793111 4.952396 4.244623 0.000000 5 H 2.802290 4.455521 4.580113 0.967099 0.000000 6 N 6.809902 5.704438 5.640934 4.203878 4.793889 7 N 6.492162 5.421782 3.638481 4.008804 4.663931 8 N 5.282090 5.490314 3.725886 2.861169 3.645278 9 N 2.604259 7.648117 4.747470 4.206285 4.262523 10 N 9.346667 14.630056 11.592074 11.720765 11.642106 11 C 7.243580 5.527954 4.884598 4.602536 5.193102 12 C 5.536629 5.655087 4.999130 3.044212 3.761307 13 C 4.246373 5.835155 2.996006 2.351753 3.204129 14 C 3.329264 4.913433 2.858031 1.408058 1.953855 15 C 4.543526 3.621277 2.365793 2.466277 2.532490 16 C 5.051842 2.348288 3.635244 2.791917 2.492792 17 C 6.338325 1.348814 4.094012 4.179147 3.824412 18 C 7.076241 2.374182 3.628387 5.068262 4.832223 19 C 6.738652 3.629591 2.370838 4.899381 4.858885 20 C 5.561684 4.071134 1.374991 3.771175 3.890288 21 C 2.809448 5.815735 2.874835 2.395474 2.694392 22 C 1.772415 6.666535 4.184908 2.865883 2.988035 23 C 1.683018 8.410948 6.603276 4.428280 4.370925 24 C 2.562565 8.549543 6.067871 4.898529 4.879661 25 C 3.992328 9.777054 7.074737 6.358380 6.315676 26 C 4.676837 10.852478 8.427945 7.300427 7.225682 27 C 6.056106 12.030090 9.445041 8.641923 8.559334 28 C 6.763321 12.238939 9.302601 9.136264 9.069756 29 C 6.317923 11.303202 8.100473 8.410619 8.371174 30 C 5.010523 10.045486 6.896534 7.027375 7.003750 31 C 8.187329 13.548618 10.548034 10.561179 10.487240 32 H 8.291361 5.822577 5.461157 5.619885 6.149482 33 H 4.969279 6.043848 5.591325 2.744292 3.456673 34 H 4.759337 2.556690 4.535637 2.448062 1.986482 35 H 8.070392 2.588988 4.541854 6.110741 5.811959 36 H 3.758713 6.100568 2.203378 3.376439 3.656096 37 H 2.415865 9.181972 7.671303 5.200015 5.098081 38 H 4.385993 10.887504 8.811100 7.141423 7.053740 39 H 6.740104 12.885302 10.469997 9.422411 9.324257 40 H 7.154128 11.660781 8.235534 9.044661 9.016996 41 H 4.968402 9.376948 5.958981 6.602968 6.609905 42 H 4.911779 6.233314 2.330965 3.303576 4.068004 43 H 3.880936 6.730031 3.886125 2.530696 3.475226 6 7 8 9 10 6 N 0.000000 7 N 2.263001 0.000000 8 N 2.189741 1.352438 0.000000 9 N 8.007153 6.935506 6.024338 0.000000 10 N 15.553947 14.363711 13.521179 7.604286 0.000000 11 C 1.359354 1.320910 2.082218 8.013777 15.524296 12 C 1.321054 2.207851 1.346887 6.786857 14.300455 13 C 3.595884 2.433432 1.441895 4.662043 12.098748 14 C 4.352293 3.394864 2.484026 3.781467 11.377577 15 C 4.510359 3.316196 2.958683 4.655817 12.077285 16 C 4.499195 3.863117 3.573546 5.585942 12.927512 17 C 5.218601 4.489917 4.565840 6.623428 13.714589 18 C 5.918023 4.711353 5.055333 6.867926 13.697256 19 C 5.902421 4.252798 4.626976 6.162232 12.932598 20 C 5.222540 3.515340 3.598236 5.057212 12.137967 21 C 5.776121 4.608832 3.770214 2.379092 9.932495 22 C 6.737607 5.838582 4.841350 1.342923 8.902631 23 C 8.439676 7.956593 6.790702 2.305614 7.773323 24 C 8.858212 8.014465 6.986795 1.337182 6.858001 25 C 10.280858 9.324925 8.351428 2.437219 5.387062 26 C 11.265122 10.482355 9.428408 3.715906 4.831615 27 C 12.586106 11.707382 10.698050 4.858296 3.508457 28 C 13.004147 11.900157 11.006690 5.060298 2.592707 29 C 12.168816 10.900276 10.105995 4.217496 3.509848 30 C 10.800200 9.578022 8.755218 2.832681 4.831349 31 C 14.408523 13.252795 12.389507 6.458597 1.162788 32 H 2.152104 2.100056 3.124726 8.966431 16.445825 33 H 2.151461 3.234443 2.133894 6.571351 13.984019 34 H 4.315242 4.222636 3.699727 5.790595 13.151316 35 H 6.750345 5.608821 6.064384 7.795801 14.374263 36 H 6.286568 4.767218 4.184126 2.555117 9.731135 37 H 9.151660 8.850730 7.633095 3.342207 7.710059 38 H 11.103128 10.534957 9.396264 4.074904 5.630132 39 H 13.376305 12.606969 11.549807 5.820974 3.491326 40 H 12.674612 11.252651 10.563745 4.856339 3.492855 41 H 10.217695 8.841408 8.124453 2.472450 5.649573 42 H 4.206927 2.499661 2.052616 4.767417 11.973706 43 H 3.976580 3.231292 2.076931 4.541121 11.799570 11 12 13 14 15 11 C 0.000000 12 C 2.089443 0.000000 13 C 3.468943 2.518857 0.000000 14 C 4.329665 3.270050 1.550538 0.000000 15 C 4.198829 3.791136 2.563438 1.563798 0.000000 16 C 4.365042 3.996175 3.597925 2.565550 1.398689 17 C 4.873276 5.004387 4.740817 3.835809 2.398115 18 C 5.270215 5.757879 5.120862 4.365412 2.801630 19 C 5.106478 5.600379 4.452564 3.869141 2.433906 20 C 4.558297 4.674997 3.170847 2.590869 1.396220 21 C 5.681320 4.645379 2.491853 1.479077 2.432694 22 C 6.832531 5.511105 3.558336 2.568414 3.623442 23 C 8.806283 7.150167 5.608464 4.726656 5.850429 24 C 9.017469 7.588009 5.662612 4.790962 5.770108 25 C 10.382620 9.012969 6.983251 6.161977 7.047823 26 C 11.481268 9.970667 8.095810 7.293171 8.255800 27 C 12.749965 11.295179 9.333567 8.554676 9.453753 28 C 13.024574 11.744095 9.599295 8.841547 9.608274 29 C 12.073745 10.950174 8.687746 7.940997 8.598768 30 C 10.730080 9.580998 7.346652 6.567174 7.267025 31 C 14.399179 13.152215 10.972455 10.236739 10.962991 32 H 1.081836 3.133807 4.456771 5.287611 4.952411 33 H 3.149731 1.080262 2.848545 3.379743 4.186453 34 H 4.508864 3.769381 3.836532 2.794889 2.181107 35 H 6.058788 6.715875 6.196002 5.450908 3.887440 36 H 5.965232 5.257368 2.898170 2.195763 2.672108 37 H 9.627339 7.862752 6.518382 5.672241 6.813221 38 H 11.446127 9.798304 8.134420 7.337339 8.392839 39 H 13.611223 12.073334 10.210061 9.440086 10.384434 40 H 12.471671 11.497364 9.145492 8.437350 8.971766 41 H 10.035794 9.049560 6.720357 5.960253 6.533229 42 H 3.747072 3.333225 1.087792 2.178627 2.831117 43 H 4.104988 2.764364 1.092604 2.155087 3.495513 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434271 1.396230 0.000000 19 C 2.806311 2.397980 1.385677 0.000000 20 C 2.395461 2.722393 2.370513 1.369893 0.000000 21 C 3.551031 4.682151 4.984027 4.278738 3.001688 22 C 4.500641 5.669511 6.091182 5.496343 4.297662 23 C 6.444422 7.636673 8.236824 7.802558 6.666603 24 C 6.555205 7.638713 8.007787 7.405228 6.311997 25 C 7.862712 8.857414 9.107758 8.443883 7.429277 26 C 8.982671 10.014942 10.359417 9.764590 8.739666 27 C 10.210020 11.179515 11.433876 10.794672 9.826870 28 C 10.449786 11.317267 11.401589 10.668750 9.784499 29 C 9.511251 10.313417 10.282758 9.479146 8.638874 30 C 8.184574 9.043610 9.080268 8.295505 7.386522 31 C 11.810270 12.629992 12.653631 11.900840 11.069364 32 H 5.021143 5.271606 5.522717 5.429257 5.117623 33 H 4.326475 5.477796 6.377562 6.270192 5.259387 34 H 1.083543 2.130852 3.400318 3.888418 3.398324 35 H 3.398161 2.138440 1.090250 2.177737 3.378257 36 H 3.947793 4.858170 4.849211 3.905634 2.693326 37 H 7.303007 8.501854 9.180909 8.817238 7.695560 38 H 9.025211 10.126589 10.608665 10.102343 9.033160 39 H 11.090139 12.084540 12.399668 11.802826 10.822784 40 H 9.928543 10.632482 10.461898 9.594024 8.846682 41 H 7.521127 8.310540 8.232965 7.375061 6.507444 42 H 4.065219 5.019908 5.102313 4.185078 2.930886 43 H 4.462550 5.698377 6.162538 5.501799 4.184589 21 22 23 24 25 21 C 0.000000 22 C 1.381052 0.000000 23 C 3.788944 2.423602 0.000000 24 C 3.527086 2.224159 1.406619 0.000000 25 C 4.807071 3.606962 2.556709 1.471198 0.000000 26 C 6.023505 4.730338 3.020877 2.508065 1.401756 27 C 7.223238 5.988742 4.406055 3.777326 2.421698 28 C 7.419316 6.334558 5.219799 4.265333 2.794356 29 C 6.476871 5.553096 4.973895 3.757464 2.422242 30 C 5.110285 4.168813 3.798859 2.478760 1.402537 31 C 8.799719 7.748891 6.624310 5.695228 4.224274 32 H 6.611425 7.815220 9.847197 10.013750 11.359960 33 H 4.653766 5.270612 6.594796 7.206263 8.650241 34 H 3.879836 4.604734 6.251523 6.592459 7.963097 35 H 6.020874 7.087281 9.182023 8.920728 9.960220 36 H 1.085211 2.089108 4.457833 3.867630 4.927775 37 H 4.835590 3.486789 1.081757 2.241034 2.944059 38 H 6.205767 4.845022 2.715095 2.747929 2.168115 39 H 8.157334 6.876669 5.059017 4.653395 3.405154 40 H 6.959295 6.195741 5.919563 4.625487 3.406357 41 H 4.482920 3.782447 4.074382 2.669691 2.150348 42 H 2.694380 3.884078 6.082566 5.894113 7.089775 43 H 2.763911 3.470416 5.186454 5.364309 6.678678 26 27 28 29 30 26 C 0.000000 27 C 1.386194 0.000000 28 C 2.410777 1.401631 0.000000 29 C 2.793287 2.430423 1.402495 0.000000 30 C 2.418887 2.792026 2.409913 1.385097 0.000000 31 C 3.717277 2.450835 1.429919 2.452378 3.716981 32 H 12.490267 13.742979 13.969524 12.975001 11.645116 33 H 9.493435 10.845610 11.410495 10.727212 9.359613 34 H 8.967544 10.249688 10.629775 9.805058 8.459143 35 H 11.208582 12.237775 12.152303 11.016219 9.867862 36 H 6.254252 7.327796 7.318197 6.227315 4.927224 37 H 2.886795 4.220255 5.269305 5.309419 4.320604 38 H 1.084450 2.129255 3.385758 3.877605 3.409903 39 H 2.147575 1.084341 2.159131 3.412591 3.876356 40 H 3.877796 3.412412 2.159723 1.084523 2.147648 41 H 3.398115 3.876069 3.396067 2.145536 1.084099 42 H 8.288485 9.440403 9.555316 8.541371 7.254191 43 H 7.681131 8.932843 9.297017 8.494012 7.169579 31 32 33 34 35 31 C 0.000000 32 H 15.330527 0.000000 33 H 12.828868 4.165808 0.000000 34 H 12.016764 5.237082 3.876138 0.000000 35 H 13.361381 6.163594 7.359044 4.263426 0.000000 36 H 8.636166 6.801337 5.434871 4.513544 5.833724 37 H 6.601037 10.683651 7.201155 7.000799 10.110937 38 H 4.578169 12.484628 9.217452 8.880905 11.486328 39 H 2.673897 14.623336 11.557597 11.061333 13.205222 40 H 2.675574 13.323110 11.361200 10.322700 11.137101 41 H 4.594982 10.904998 8.940338 7.910397 9.006322 42 H 10.879207 4.589942 3.830859 4.537922 6.140367 43 H 10.671888 5.132829 2.757706 4.520914 7.245330 36 37 38 39 40 36 H 0.000000 37 H 5.536487 0.000000 38 H 6.608753 2.214724 0.000000 39 H 8.328117 4.661167 2.450643 0.000000 40 H 6.552201 6.334742 4.962078 4.307554 0.000000 41 H 4.120480 4.805929 4.304416 4.960407 2.477896 42 H 2.673934 7.055982 8.457468 10.370324 8.883386 43 H 3.311827 6.014402 7.638442 9.750908 9.030549 41 42 43 41 H 0.000000 42 H 6.521659 0.000000 43 H 6.665786 1.782128 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149882 0.0583555 0.0551849 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5984672618 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.002774 -0.001524 0.000869 Rot= 1.000000 0.000026 -0.000007 -0.000101 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2904 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1373. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2848 1373. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762655 A.U. after 8 cycles NFock= 8 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 -0.000000644 -0.000019573 0.000004842 2 9 0.000002339 0.000004860 0.000008970 3 9 0.000022476 0.000019057 0.000023426 4 8 -0.000026607 -0.000021761 -0.000013775 5 1 0.000018394 0.000000332 0.000008641 6 7 -0.000000433 -0.000007786 0.000017404 7 7 0.000002435 -0.000009679 -0.000007169 8 7 -0.000013521 -0.000000825 0.000021580 9 7 0.000002483 -0.000012209 -0.000022174 10 7 0.000001074 0.000005337 0.000015417 11 6 -0.000001376 0.000015989 -0.000012605 12 6 0.000001867 -0.000007754 -0.000026897 13 6 0.000005782 -0.000012321 -0.000004337 14 6 0.000033995 0.000038956 -0.000010646 15 6 -0.000006933 -0.000015852 0.000001551 16 6 -0.000006221 0.000011722 -0.000005651 17 6 -0.000006114 -0.000027817 -0.000014471 18 6 0.000001840 0.000028120 0.000010440 19 6 0.000021268 -0.000002807 0.000019184 20 6 -0.000045858 -0.000009403 -0.000048137 21 6 -0.000018133 -0.000003354 0.000017752 22 6 -0.000003986 0.000035625 0.000010378 23 6 -0.000000728 0.000017288 0.000002550 24 6 0.000004340 -0.000019030 -0.000004256 25 6 -0.000002180 -0.000007635 0.000010702 26 6 0.000002035 -0.000005637 -0.000005375 27 6 0.000000714 -0.000008787 0.000010152 28 6 -0.000000712 0.000006461 0.000015388 29 6 0.000003074 0.000009383 -0.000007615 30 6 0.000001766 0.000007613 0.000006128 31 6 0.000006921 -0.000012335 -0.000027508 32 1 -0.000002690 -0.000000127 0.000001290 33 1 -0.000002524 0.000006011 0.000001828 34 1 0.000006093 0.000004184 0.000014494 35 1 0.000000470 -0.000005764 0.000000483 36 1 0.000000931 -0.000003026 -0.000009091 37 1 0.000002661 0.000001799 -0.000002021 38 1 -0.000002243 0.000005965 0.000003229 39 1 0.000002020 0.000001970 -0.000003655 40 1 0.000003307 -0.000003114 -0.000001003 41 1 0.000001159 -0.000002010 0.000001475 42 1 -0.000000613 -0.000007103 -0.000000750 43 1 -0.000007929 0.000005037 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048137 RMS 0.000013390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037367 RMS 0.000006471 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= -4.77D-08 DEPred=-3.46D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.94D-03 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00280 0.00714 0.00951 0.01175 Eigenvalues --- 0.01231 0.01491 0.01559 0.01709 0.01783 Eigenvalues --- 0.01800 0.01849 0.02012 0.02041 0.02063 Eigenvalues --- 0.02065 0.02116 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02172 0.02187 0.02200 0.02206 Eigenvalues --- 0.02263 0.02294 0.02315 0.02375 0.02446 Eigenvalues --- 0.02487 0.02509 0.02620 0.03726 0.04586 Eigenvalues --- 0.05516 0.06299 0.06555 0.06997 0.07416 Eigenvalues --- 0.08084 0.08465 0.09402 0.12139 0.13093 Eigenvalues --- 0.15800 0.15864 0.15969 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16070 0.16307 Eigenvalues --- 0.16955 0.17825 0.20022 0.22041 0.22300 Eigenvalues --- 0.22978 0.23134 0.23533 0.23658 0.23786 Eigenvalues --- 0.23853 0.24030 0.24774 0.24877 0.24972 Eigenvalues --- 0.25010 0.25091 0.25327 0.25844 0.27183 Eigenvalues --- 0.27283 0.28108 0.31249 0.33468 0.34384 Eigenvalues --- 0.34577 0.34817 0.34995 0.35207 0.35321 Eigenvalues --- 0.35360 0.35441 0.35466 0.35532 0.35753 Eigenvalues --- 0.35827 0.36051 0.36260 0.36765 0.38625 Eigenvalues --- 0.39739 0.41187 0.41657 0.42012 0.42366 Eigenvalues --- 0.43381 0.44597 0.45293 0.45434 0.46370 Eigenvalues --- 0.46595 0.46633 0.46935 0.47643 0.48475 Eigenvalues --- 0.48957 0.50023 0.51518 0.52074 0.53064 Eigenvalues --- 0.53868 0.54191 0.55401 0.56664 0.59245 Eigenvalues --- 0.62540 0.69754 1.27411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.26699900D-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: 2.49252 -1.49252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00281771 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34938 0.00002 -0.00005 0.00004 -0.00000 3.34938 R2 3.18044 -0.00000 0.00007 -0.00003 0.00004 3.18049 R3 2.54889 -0.00001 -0.00001 -0.00001 -0.00002 2.54887 R4 2.59836 0.00004 -0.00005 0.00006 0.00001 2.59837 R5 1.82755 -0.00002 -0.00001 -0.00001 -0.00001 1.82754 R6 2.66084 0.00002 -0.00009 0.00006 -0.00003 2.66082 R7 2.56881 0.00001 -0.00002 0.00001 -0.00000 2.56880 R8 2.49643 -0.00001 -0.00002 -0.00000 -0.00002 2.49641 R9 2.55574 0.00001 -0.00001 0.00001 -0.00000 2.55573 R10 2.49616 -0.00000 0.00001 -0.00001 0.00000 2.49616 R11 2.54525 0.00001 0.00001 0.00000 0.00001 2.54526 R12 2.72479 -0.00000 -0.00001 0.00000 -0.00001 2.72478 R13 2.53776 -0.00002 -0.00003 -0.00001 -0.00005 2.53771 R14 2.52691 0.00001 0.00002 0.00000 0.00003 2.52694 R15 2.19735 0.00002 0.00000 0.00000 0.00000 2.19736 R16 2.04437 -0.00000 -0.00000 -0.00000 -0.00000 2.04437 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00001 2.04139 R18 2.93009 -0.00001 -0.00005 -0.00001 -0.00006 2.93003 R19 2.05563 -0.00001 -0.00002 0.00000 -0.00001 2.05562 R20 2.06472 -0.00001 -0.00000 -0.00000 -0.00001 2.06472 R21 2.95515 -0.00000 0.00020 -0.00008 0.00012 2.95527 R22 2.79505 0.00001 -0.00003 0.00002 -0.00001 2.79504 R23 2.64314 -0.00002 0.00001 -0.00001 0.00000 2.64314 R24 2.63847 0.00000 -0.00002 0.00002 -0.00001 2.63847 R25 2.62169 -0.00000 -0.00002 0.00000 -0.00001 2.62167 R26 2.04760 -0.00000 -0.00001 0.00000 -0.00001 2.04759 R27 2.63849 0.00002 0.00003 0.00001 0.00004 2.63854 R28 2.61855 0.00000 -0.00005 0.00002 -0.00003 2.61852 R29 2.06027 -0.00000 -0.00001 0.00001 -0.00001 2.06027 R30 2.58872 -0.00003 -0.00000 -0.00002 -0.00002 2.58870 R31 2.60981 0.00000 0.00005 -0.00001 0.00003 2.60984 R32 2.05075 -0.00000 -0.00001 0.00000 -0.00001 2.05075 R33 2.65812 -0.00002 -0.00003 0.00000 -0.00003 2.65810 R34 2.04422 -0.00000 -0.00000 0.00000 -0.00000 2.04422 R35 2.78016 0.00001 0.00005 0.00000 0.00005 2.78021 R36 2.64893 0.00000 0.00001 -0.00001 0.00000 2.64894 R37 2.65041 0.00001 0.00002 0.00000 0.00002 2.65043 R38 2.61953 0.00000 -0.00001 0.00001 -0.00001 2.61952 R39 2.04931 -0.00001 -0.00003 -0.00000 -0.00003 2.04929 R40 2.64870 0.00001 0.00001 -0.00000 0.00001 2.64870 R41 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R42 2.65033 0.00001 -0.00000 0.00001 0.00000 2.65033 R43 2.70216 -0.00002 -0.00002 -0.00001 -0.00002 2.70213 R44 2.61745 -0.00001 -0.00001 -0.00000 -0.00001 2.61744 R45 2.04945 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R46 2.04865 -0.00000 -0.00001 -0.00000 -0.00001 2.04864 A1 1.55401 -0.00000 0.00001 -0.00001 0.00000 1.55401 A2 1.90745 0.00001 0.00003 0.00001 0.00005 1.90750 A3 1.78765 0.00000 -0.00000 -0.00001 -0.00001 1.78764 A4 1.78565 0.00001 -0.00003 0.00002 -0.00001 1.78564 A5 1.91559 -0.00001 0.00002 -0.00002 -0.00001 1.91559 A6 2.11326 -0.00000 -0.00002 -0.00000 -0.00002 2.11324 A7 2.25383 0.00001 0.00001 0.00002 0.00003 2.25386 A8 1.95777 0.00001 0.00002 0.00001 0.00003 1.95781 A9 2.01046 -0.00001 0.00002 -0.00001 0.00001 2.01047 A10 2.15140 0.00001 0.00001 -0.00000 0.00001 2.15141 A11 2.12130 0.00000 -0.00003 0.00001 -0.00002 2.12128 A12 1.92542 0.00000 -0.00001 0.00002 0.00001 1.92543 A13 2.21611 0.00000 -0.00003 0.00002 -0.00001 2.21610 A14 2.14166 -0.00001 0.00004 -0.00004 -0.00000 2.14166 A15 1.95770 0.00000 -0.00001 -0.00000 -0.00001 1.95769 A16 1.87876 -0.00000 0.00001 -0.00001 0.00000 1.87877 A17 1.90744 0.00001 0.00001 0.00002 0.00002 1.90747 A18 1.92151 0.00000 -0.00002 0.00002 0.00001 1.92151 A19 1.88478 -0.00000 -0.00002 -0.00001 -0.00003 1.88474 A20 1.91356 -0.00000 0.00003 -0.00002 0.00001 1.91357 A21 1.83587 -0.00001 0.00002 -0.00001 0.00001 1.83588 A22 1.95593 0.00000 -0.00001 -0.00001 -0.00001 1.95592 A23 1.95676 -0.00000 0.00006 -0.00001 0.00005 1.95681 A24 1.93372 0.00001 0.00003 0.00003 0.00006 1.93378 A25 1.93120 0.00001 0.00020 0.00000 0.00021 1.93140 A26 1.85225 -0.00001 -0.00029 -0.00001 -0.00030 1.85195 A27 2.09254 -0.00001 -0.00008 0.00005 -0.00003 2.09251 A28 2.13029 0.00000 0.00002 -0.00002 -0.00000 2.13029 A29 2.05915 0.00000 0.00006 -0.00003 0.00003 2.05918 A30 2.07353 0.00000 -0.00002 0.00000 -0.00001 2.07352 A31 2.13734 -0.00002 0.00003 -0.00004 -0.00001 2.13733 A32 2.07094 0.00001 -0.00002 0.00004 0.00002 2.07096 A33 2.06356 0.00000 0.00001 0.00000 0.00002 2.06358 A34 2.08972 0.00001 -0.00001 0.00000 -0.00001 2.08971 A35 2.12886 -0.00001 -0.00000 -0.00001 -0.00001 2.12885 A36 2.07836 0.00000 -0.00003 0.00003 0.00000 2.07836 A37 2.06155 -0.00001 0.00003 -0.00004 -0.00001 2.06154 A38 2.14210 0.00000 -0.00001 0.00001 0.00001 2.14210 A39 2.07155 -0.00001 0.00008 -0.00006 0.00002 2.07157 A40 2.04608 -0.00000 0.00008 -0.00005 0.00003 2.04611 A41 2.08525 -0.00001 0.00000 -0.00001 -0.00000 2.08524 A42 2.15126 0.00001 -0.00008 0.00006 -0.00003 2.15123 A43 2.22986 0.00000 0.00001 0.00002 0.00003 2.22988 A44 2.04155 -0.00001 -0.00001 -0.00003 -0.00004 2.04151 A45 2.01177 0.00001 -0.00000 0.00002 0.00002 2.01179 A46 1.96703 -0.00001 -0.00000 -0.00001 -0.00001 1.96702 A47 2.19073 -0.00001 0.00001 -0.00001 0.00000 2.19073 A48 2.12413 0.00001 -0.00001 0.00002 0.00001 2.12414 A49 1.95066 0.00000 -0.00002 0.00002 -0.00001 1.95066 A50 2.09854 -0.00000 -0.00009 -0.00001 -0.00010 2.09843 A51 2.23396 -0.00000 0.00012 -0.00001 0.00011 2.23407 A52 1.99526 -0.00000 -0.00000 -0.00001 -0.00002 1.99524 A53 2.10036 0.00000 -0.00008 0.00001 -0.00007 2.10029 A54 2.18752 -0.00000 0.00009 0.00001 0.00009 2.18761 A55 2.12228 0.00001 0.00008 -0.00000 0.00008 2.12236 A56 2.08027 -0.00001 -0.00003 -0.00001 -0.00004 2.08023 A57 2.08064 0.00000 -0.00005 0.00001 -0.00004 2.08059 A58 2.10484 -0.00000 0.00003 -0.00001 0.00003 2.10487 A59 2.10952 0.00000 0.00004 0.00001 0.00005 2.10957 A60 2.06881 -0.00000 -0.00007 -0.00001 -0.00007 2.06874 A61 2.08930 -0.00000 0.00001 0.00000 0.00001 2.08930 A62 2.09887 0.00000 -0.00000 -0.00001 -0.00001 2.09886 A63 2.09502 0.00000 -0.00001 0.00000 -0.00000 2.09502 A64 2.09722 0.00000 -0.00003 0.00001 -0.00002 2.09720 A65 2.09242 -0.00000 0.00001 -0.00001 0.00000 2.09242 A66 2.09354 0.00000 0.00002 0.00000 0.00002 2.09357 A67 2.08834 -0.00000 0.00001 -0.00001 0.00000 2.08835 A68 2.09447 0.00000 -0.00001 0.00001 -0.00000 2.09446 A69 2.10038 0.00000 -0.00001 0.00000 -0.00000 2.10037 A70 2.10603 0.00000 0.00002 0.00000 0.00003 2.10605 A71 2.07970 -0.00000 -0.00001 -0.00000 -0.00001 2.07968 A72 2.09746 -0.00000 -0.00001 -0.00000 -0.00001 2.09745 A73 3.14194 -0.00000 -0.00002 0.00000 -0.00001 3.14193 A74 3.14125 0.00000 0.00002 0.00002 0.00003 3.14128 D1 -0.00681 -0.00000 0.00005 0.00006 0.00011 -0.00669 D2 3.08051 -0.00000 0.00009 0.00003 0.00011 3.08062 D3 0.00164 0.00000 0.00006 -0.00007 -0.00001 0.00163 D4 3.13593 0.00000 0.00034 0.00001 0.00035 3.13629 D5 -2.88334 -0.00000 0.00001 -0.00009 -0.00008 -2.88341 D6 -0.78087 -0.00000 0.00006 -0.00006 -0.00000 -0.78087 D7 1.29998 -0.00001 -0.00028 -0.00008 -0.00036 1.29962 D8 0.00206 0.00000 -0.00002 0.00011 0.00008 0.00214 D9 3.13603 0.00000 -0.00000 0.00002 0.00002 3.13605 D10 -0.00440 -0.00000 0.00003 -0.00009 -0.00006 -0.00446 D11 3.13908 0.00000 0.00001 -0.00003 -0.00002 3.13906 D12 -0.00380 -0.00000 0.00002 0.00001 0.00003 -0.00377 D13 -3.11427 -0.00000 0.00001 -0.00002 -0.00001 -3.11428 D14 0.00106 -0.00000 0.00000 -0.00007 -0.00007 0.00099 D15 -3.13305 -0.00000 -0.00002 0.00001 -0.00001 -3.13306 D16 0.00545 0.00000 -0.00004 0.00006 0.00002 0.00547 D17 -3.13794 -0.00000 -0.00001 -0.00001 -0.00002 -3.13796 D18 3.11267 0.00000 -0.00003 0.00009 0.00006 3.11274 D19 -0.03071 0.00000 -0.00000 0.00003 0.00002 -0.03069 D20 1.78135 0.00000 0.00012 -0.00000 0.00011 1.78147 D21 -0.33501 0.00000 0.00013 -0.00002 0.00011 -0.33490 D22 -2.41214 -0.00000 0.00009 -0.00001 0.00008 -2.41206 D23 -1.32247 -0.00000 0.00010 -0.00004 0.00007 -1.32241 D24 2.84435 -0.00000 0.00012 -0.00006 0.00006 2.84441 D25 0.76722 -0.00000 0.00008 -0.00004 0.00003 0.76725 D26 0.01027 0.00000 -0.00015 -0.00003 -0.00019 0.01008 D27 -3.07940 0.00000 -0.00019 0.00000 -0.00019 -3.07959 D28 -0.00915 -0.00000 0.00021 -0.00002 0.00018 -0.00897 D29 -3.14102 -0.00000 0.00006 -0.00001 0.00005 -3.14097 D30 1.14103 0.00000 -0.00003 0.00010 0.00007 1.14110 D31 -0.97601 0.00000 -0.00005 0.00010 0.00004 -0.97597 D32 -3.02549 0.00000 0.00016 0.00008 0.00025 -3.02524 D33 -3.05054 0.00000 -0.00003 0.00010 0.00007 -3.05047 D34 1.11560 0.00000 -0.00005 0.00010 0.00005 1.11564 D35 -0.93388 0.00000 0.00016 0.00009 0.00025 -0.93363 D36 -0.96184 -0.00000 -0.00002 0.00009 0.00007 -0.96177 D37 -3.07888 -0.00000 -0.00004 0.00009 0.00004 -3.07884 D38 1.15482 -0.00000 0.00017 0.00007 0.00025 1.15507 D39 -0.04250 0.00000 0.00010 0.00018 0.00028 -0.04222 D40 -3.13027 0.00000 0.00009 0.00017 0.00026 -3.13001 D41 2.00216 -0.00000 0.00014 0.00018 0.00032 2.00248 D42 -1.08562 -0.00000 0.00013 0.00017 0.00030 -1.08532 D43 -2.18378 0.00001 0.00023 0.00019 0.00042 -2.18336 D44 1.01162 0.00001 0.00022 0.00019 0.00041 1.01203 D45 0.11195 0.00000 -0.00064 0.00023 -0.00041 0.11154 D46 -3.02627 0.00000 -0.00028 0.00017 -0.00011 -3.02638 D47 -1.93159 0.00001 -0.00083 0.00025 -0.00058 -1.93218 D48 1.21337 0.00001 -0.00048 0.00019 -0.00028 1.21309 D49 2.25271 -0.00000 -0.00081 0.00022 -0.00059 2.25212 D50 -0.88551 -0.00000 -0.00045 0.00016 -0.00029 -0.88580 D51 -3.11161 0.00000 0.00008 -0.00002 0.00006 -3.11155 D52 -0.02722 0.00000 -0.00007 0.00006 -0.00001 -0.02722 D53 -0.02166 0.00000 0.00008 -0.00001 0.00007 -0.02159 D54 3.06273 0.00000 -0.00007 0.00007 0.00001 3.06274 D55 0.05277 -0.00000 0.00007 -0.00015 -0.00008 0.05268 D56 -3.12638 -0.00000 -0.00014 0.00008 -0.00006 -3.12644 D57 -3.03599 -0.00000 0.00006 -0.00016 -0.00010 -3.03609 D58 0.06804 -0.00000 -0.00014 0.00007 -0.00007 0.06797 D59 3.13891 0.00000 0.00002 0.00004 0.00005 3.13896 D60 -0.05186 -0.00000 -0.00002 -0.00005 -0.00007 -0.05193 D61 0.05231 0.00000 0.00016 -0.00004 0.00012 0.05244 D62 -3.13845 -0.00000 0.00012 -0.00012 -0.00000 -3.13846 D63 -3.10956 -0.00000 -0.00004 -0.00003 -0.00007 -3.10963 D64 0.08276 -0.00000 0.00003 -0.00003 -0.00001 0.08275 D65 0.08192 0.00000 0.00000 0.00005 0.00006 0.08198 D66 -3.00894 -0.00000 0.00007 0.00006 0.00012 -3.00882 D67 -0.03604 -0.00000 -0.00005 0.00001 -0.00005 -0.03608 D68 3.05237 -0.00000 -0.00012 0.00000 -0.00012 3.05225 D69 3.06454 0.00000 -0.00008 0.00017 0.00009 3.06463 D70 -0.03869 0.00000 0.00013 -0.00007 0.00006 -0.03863 D71 0.07658 0.00000 0.00069 -0.00002 0.00067 0.07726 D72 -3.12387 0.00000 0.00073 -0.00006 0.00067 -3.12320 D73 -3.06833 0.00000 0.00034 0.00004 0.00038 -3.06795 D74 0.01440 0.00000 0.00038 0.00000 0.00038 0.01478 D75 0.00387 -0.00000 -0.00017 0.00007 -0.00009 0.00377 D76 3.13517 -0.00000 -0.00001 0.00006 0.00004 3.13521 D77 -3.12972 -0.00000 -0.00047 -0.00002 -0.00049 -3.13022 D78 0.00158 -0.00000 -0.00032 -0.00004 -0.00035 0.00122 D79 -3.07587 -0.00000 -0.00426 -0.00005 -0.00432 -3.08019 D80 0.06579 -0.00000 -0.00413 -0.00005 -0.00417 0.06161 D81 0.07659 -0.00000 -0.00443 -0.00003 -0.00446 0.07213 D82 -3.06494 -0.00000 -0.00429 -0.00003 -0.00432 -3.06926 D83 -3.13884 -0.00000 0.00002 -0.00001 0.00001 -3.13883 D84 0.00830 -0.00000 -0.00029 -0.00002 -0.00031 0.00799 D85 0.00268 -0.00000 -0.00012 -0.00001 -0.00013 0.00255 D86 -3.13336 -0.00000 -0.00043 -0.00002 -0.00046 -3.13382 D87 3.13908 0.00000 -0.00002 0.00001 -0.00001 3.13907 D88 -0.00116 0.00000 -0.00006 0.00001 -0.00005 -0.00121 D89 -0.00245 0.00000 0.00011 0.00001 0.00013 -0.00232 D90 3.14050 0.00000 0.00008 0.00001 0.00009 3.14059 D91 -0.00091 0.00000 0.00005 0.00000 0.00005 -0.00086 D92 -3.14078 -0.00000 -0.00006 0.00000 -0.00005 -3.14083 D93 3.13526 0.00000 0.00035 0.00001 0.00037 3.13563 D94 -0.00461 0.00000 0.00025 0.00001 0.00026 -0.00435 D95 -0.00113 0.00000 0.00003 0.00001 0.00003 -0.00109 D96 3.14099 0.00000 -0.00003 0.00001 -0.00002 3.14097 D97 3.13875 0.00000 0.00013 0.00001 0.00014 3.13889 D98 -0.00232 0.00000 0.00007 0.00001 0.00008 -0.00224 D99 0.00136 -0.00000 -0.00003 -0.00001 -0.00004 0.00132 D100 -3.14100 -0.00000 0.00001 -0.00001 0.00000 -3.14100 D101 -3.14076 -0.00000 0.00003 -0.00001 0.00002 -3.14074 D102 0.00007 -0.00000 0.00007 -0.00001 0.00006 0.00013 D103 0.00044 -0.00000 -0.00004 -0.00000 -0.00004 0.00040 D104 3.14067 0.00000 -0.00000 -0.00000 -0.00000 3.14066 D105 -3.14038 -0.00000 -0.00008 -0.00000 -0.00008 -3.14046 D106 -0.00016 -0.00000 -0.00005 0.00000 -0.00004 -0.00020 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.017575 0.000006 NO RMS Displacement 0.002818 0.000004 NO Predicted change in Energy=-3.633561D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188212 5.354508 7.721639 2 9 0 -0.343475 7.431037 1.434239 3 9 0 2.935114 10.161201 4.812419 4 8 0 2.704201 5.928782 5.037160 5 1 0 1.757873 5.737982 4.979482 6 7 0 5.192801 6.071071 1.651937 7 7 0 4.919625 8.138373 2.531051 8 7 0 4.746185 7.190587 3.480106 9 7 0 1.870743 7.727165 8.747174 10 7 0 -0.083335 9.144568 15.958043 11 6 0 5.185171 7.416389 1.457257 12 6 0 4.908493 5.968365 2.937928 13 6 0 4.398366 7.547057 4.833249 14 6 0 2.893266 7.321030 5.129304 15 6 0 2.003050 8.103600 4.109125 16 6 0 1.188588 7.402769 3.213680 17 6 0 0.435521 8.118560 2.294322 18 6 0 0.420694 9.514636 2.277703 19 6 0 1.254575 10.207354 3.140745 20 6 0 2.035707 9.496110 4.012835 21 6 0 2.540335 7.843591 6.467223 22 6 0 2.190339 7.122149 7.591669 23 6 0 1.764167 5.502605 9.343638 24 6 0 1.637796 6.849533 9.728802 25 6 0 1.271400 7.319199 11.074041 26 6 0 1.092453 6.426875 12.140182 27 6 0 0.744017 6.891927 13.398690 28 6 0 0.570010 8.266952 13.607508 29 6 0 0.748849 9.168721 12.548346 30 6 0 1.096719 8.693203 11.294812 31 6 0 0.209838 8.750780 14.903973 32 1 0 5.387187 7.878670 0.500257 33 1 0 4.812418 5.057947 3.511400 34 1 0 1.162685 6.320189 3.176162 35 1 0 -0.286850 10.013104 1.614720 36 1 0 2.550751 8.921426 6.593082 37 1 0 1.617065 4.619588 9.950958 38 1 0 1.227679 5.359891 12.001406 39 1 0 0.607690 6.196748 14.219625 40 1 0 0.614099 10.232183 12.712900 41 1 0 1.236244 9.382634 10.469900 42 1 0 4.653716 8.595014 4.974173 43 1 0 4.975018 6.931925 5.528132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088922 0.000000 3 F 5.667955 5.441971 0.000000 4 O 2.793288 4.952387 4.244667 0.000000 5 H 2.802083 4.455429 4.580248 0.967092 0.000000 6 N 6.810455 5.705021 5.640476 4.203941 4.793980 7 N 6.492513 5.422504 3.637961 4.008862 4.664050 8 N 5.282520 5.490722 3.725531 2.861166 3.645298 9 N 2.604229 7.646533 4.747601 4.206309 4.262052 10 N 9.346808 14.626849 11.591786 11.720806 11.641463 11 C 7.244004 5.528713 4.884041 4.602596 5.193216 12 C 5.537205 5.655410 4.998781 3.044215 3.761306 13 C 4.246746 5.835391 2.995878 2.351721 3.204113 14 C 3.329340 4.913461 2.858101 1.408044 1.953868 15 C 4.543352 3.621262 2.365816 2.466312 2.532545 16 C 5.051368 2.348281 3.635281 2.791917 2.492721 17 C 6.337798 1.348802 4.094040 4.179138 3.824376 18 C 7.075820 2.374188 3.628380 5.068269 4.832264 19 C 6.738426 3.629582 2.370830 4.899386 4.858966 20 C 5.561596 4.071141 1.374996 3.771200 3.890388 21 C 2.809463 5.815281 2.874985 2.395501 2.694292 22 C 1.772413 6.665551 4.185064 2.865954 2.987718 23 C 1.683041 8.409494 6.603451 4.428435 4.370503 24 C 2.562569 8.547711 6.068031 4.898623 4.879140 25 C 3.992387 9.774769 7.074802 6.358467 6.315104 26 C 4.676985 10.848385 8.428327 7.300599 7.224471 27 C 6.056258 12.025862 9.445269 8.642057 8.558186 28 C 6.763458 12.236081 9.302445 9.136338 9.069153 29 C 6.317997 11.302039 8.099959 8.410619 8.371128 30 C 5.010570 10.044806 6.896095 7.027391 7.003845 31 C 8.187462 13.545538 10.547789 10.561226 10.486604 32 H 8.291754 5.823503 5.460527 5.619961 6.149628 33 H 4.969961 6.043954 5.591075 2.744244 3.456582 34 H 4.758740 2.556716 4.535661 2.448017 1.986247 35 H 8.069877 2.588986 4.541835 6.110742 5.811986 36 H 3.758720 6.100120 2.203528 3.376442 3.656046 37 H 2.415818 9.180548 7.671460 5.200121 5.097666 38 H 4.386235 10.882242 8.811892 7.141742 7.052055 39 H 6.740270 12.879995 10.470401 9.422569 9.322747 40 H 7.154175 11.660684 8.234667 9.044598 9.017305 41 H 4.968398 9.378028 5.958139 6.602927 6.610618 42 H 4.912042 6.233610 2.330815 3.303539 4.067993 43 H 3.881495 6.730189 3.886087 2.530604 3.475131 6 7 8 9 10 6 N 0.000000 7 N 2.263008 0.000000 8 N 2.189745 1.352436 0.000000 9 N 8.007566 6.935774 6.024790 0.000000 10 N 15.554699 14.364057 13.521879 7.604214 0.000000 11 C 1.359353 1.320912 2.082213 8.014044 15.524707 12 C 1.321043 2.207851 1.346895 6.787388 14.301398 13 C 3.595888 2.433409 1.441890 4.662631 12.099534 14 C 4.352281 3.394864 2.483985 3.781466 11.377479 15 C 4.510373 3.316314 2.958724 4.655181 12.076152 16 C 4.499577 3.863643 3.573864 5.584812 12.925573 17 C 5.218868 4.490392 4.566075 6.622111 13.712008 18 C 5.918001 4.711547 5.055378 6.866713 13.694622 19 C 5.902120 4.252646 4.626812 6.161416 12.930686 20 C 5.222258 3.515127 3.598045 5.056713 12.136799 21 C 5.776192 4.608836 3.770286 2.379094 9.932363 22 C 6.737949 5.838798 4.841692 1.342899 8.902583 23 C 8.440436 7.957105 6.791371 2.305600 7.773513 24 C 8.858884 8.014932 6.987461 1.337197 6.858054 25 C 10.281598 9.325410 8.352157 2.437203 5.387091 26 C 11.266888 10.483887 9.430268 3.716045 4.831603 27 C 12.587760 11.708754 10.699760 4.858367 3.508445 28 C 13.004914 11.900571 11.007419 5.060249 2.592698 29 C 12.168643 10.899687 10.105676 4.217302 3.509864 30 C 10.799932 9.577367 8.754776 2.832455 4.831353 31 C 14.409275 13.253163 12.390213 6.458526 1.162791 32 H 2.152107 2.100044 3.124714 8.966603 16.446040 33 H 2.151445 3.234439 2.133897 6.572024 13.985270 34 H 4.315920 4.223336 3.700196 5.789396 13.149379 35 H 6.750377 5.609070 6.064463 7.794397 14.371036 36 H 6.286484 4.767057 4.184060 2.555149 9.730914 37 H 9.152401 8.851201 7.633699 3.342226 7.710504 38 H 11.105831 10.537459 9.399143 4.075235 5.630054 39 H 13.378558 12.608943 11.552148 5.821099 3.491311 40 H 12.673763 11.251295 10.562667 4.856053 3.492889 41 H 10.216520 8.839729 8.122929 2.472034 5.649573 42 H 4.206917 2.499614 2.052608 4.767982 11.974434 43 H 3.976605 3.231265 2.076940 4.542155 11.801092 11 12 13 14 15 11 C 0.000000 12 C 2.089428 0.000000 13 C 3.468927 2.518877 0.000000 14 C 4.329648 3.270011 1.550505 0.000000 15 C 4.198875 3.791112 2.563520 1.563862 0.000000 16 C 4.365533 3.996404 3.598125 2.565585 1.398691 17 C 4.873694 5.004502 4.740982 3.835842 2.398100 18 C 5.270295 5.757801 5.120943 4.365449 2.801603 19 C 5.106192 5.600114 4.452546 3.869178 2.433877 20 C 4.557997 4.674752 3.170811 2.590923 1.396217 21 C 5.681321 4.645489 2.492004 1.479073 2.432469 22 C 6.832759 5.511522 3.558765 2.568443 3.623042 23 C 8.806863 7.151002 5.609135 4.726747 5.849988 24 C 9.017963 7.588800 5.663368 4.791023 5.769477 25 C 10.383139 9.013852 6.984076 6.162008 7.047031 26 C 11.482786 9.972657 8.097848 7.293480 8.254603 27 C 12.751342 11.297051 9.335430 8.554890 9.452478 28 C 13.025043 11.745036 9.600113 8.841506 9.607266 29 C 12.073270 10.950116 8.687433 7.940697 8.598136 30 C 10.729547 9.580808 7.346177 6.566881 7.266579 31 C 14.399607 13.153152 10.973249 10.236655 10.961897 32 H 1.081833 3.133792 4.456742 5.287597 4.952464 33 H 3.149713 1.080259 2.848577 3.379689 4.186385 34 H 4.509621 3.769829 3.836767 2.794881 2.181099 35 H 6.058939 6.715831 6.196093 5.450936 3.887404 36 H 5.965065 5.257344 2.898204 2.195730 2.671864 37 H 9.627898 7.863541 6.518946 5.672285 6.812807 38 H 11.448581 9.801289 8.137532 7.337985 8.391498 39 H 13.613188 12.075833 10.212571 9.440434 10.382934 40 H 12.470480 11.496609 9.144368 8.436844 8.971342 41 H 10.034334 9.048383 6.718645 5.959689 6.533251 42 H 3.747038 3.333240 1.087785 2.178598 2.831223 43 H 4.104983 2.764422 1.092601 2.155031 3.495568 16 17 18 19 20 16 C 0.000000 17 C 1.387330 0.000000 18 C 2.434275 1.396253 0.000000 19 C 2.806309 2.397987 1.385662 0.000000 20 C 2.395482 2.722412 2.370505 1.369882 0.000000 21 C 3.550646 4.681768 4.983708 4.278552 3.001581 22 C 4.499894 5.668696 6.090474 5.495896 4.297401 23 C 6.443469 7.635534 8.235821 7.801937 6.666279 24 C 6.553982 7.637237 8.006434 7.404345 6.311496 25 C 7.861242 8.855571 9.105998 8.442684 7.428576 26 C 8.980204 10.011709 10.356352 9.762591 8.738633 27 C 10.207499 11.176171 11.430638 10.792505 9.825707 28 C 10.448020 11.314958 11.399276 10.667095 9.783499 29 C 9.510413 10.312421 10.281705 9.478263 8.638179 30 C 8.184031 9.043021 9.079649 8.294961 7.386037 31 C 11.808388 12.627507 12.651111 11.899017 11.068251 32 H 5.021691 5.272117 5.522840 5.428944 5.117298 33 H 4.326542 5.477760 6.377407 6.269930 5.259168 34 H 1.083540 2.130856 3.400334 3.888413 3.398333 35 H 3.398152 2.138452 1.090246 2.177723 3.378241 36 H 3.947426 4.857791 4.848870 3.905421 2.693178 37 H 7.302096 8.500760 9.179958 8.816662 7.695260 38 H 9.022140 10.122512 10.604883 10.099997 9.032081 39 H 11.087053 12.080391 12.395678 11.800212 10.821441 40 H 9.928283 10.632312 10.461625 9.593590 8.846123 41 H 7.521626 8.311385 8.233750 7.375433 6.507358 42 H 4.065452 5.020137 5.102464 4.185123 2.930890 43 H 4.462671 5.698479 6.162593 5.501794 4.184581 21 22 23 24 25 21 C 0.000000 22 C 1.381070 0.000000 23 C 3.788986 2.423621 0.000000 24 C 3.527128 2.224177 1.406604 0.000000 25 C 4.807073 3.606964 2.556780 1.471223 0.000000 26 C 6.023779 4.730511 3.020950 2.508145 1.401756 27 C 7.223411 5.988852 4.406174 3.777395 2.421712 28 C 7.419237 6.334537 5.219982 4.265396 2.794394 29 C 6.476530 5.552927 4.974075 3.757484 2.422265 30 C 5.109940 4.168632 3.799011 2.478764 1.402549 31 C 8.799599 7.748846 6.624492 5.695278 4.224301 32 H 6.611390 7.815387 9.847707 10.014145 11.360353 33 H 4.653930 5.271131 6.595798 7.207225 8.651335 34 H 3.879402 4.603902 6.250439 6.591133 7.961554 35 H 6.020511 7.086467 9.180819 8.919124 9.958113 36 H 1.085208 2.089132 4.457870 3.867683 4.927764 37 H 4.835600 3.486789 1.081756 2.241079 2.944265 38 H 6.206369 4.845415 2.715128 2.748082 2.168134 39 H 8.157631 6.876841 5.059103 4.653464 3.405158 40 H 6.958752 6.195470 5.919754 4.625485 3.406373 41 H 4.482268 3.782103 4.074529 2.669657 2.150346 42 H 2.694479 3.884436 6.083150 5.894827 7.090569 43 H 2.764183 3.471139 5.187544 5.365583 6.680110 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410783 1.401634 0.000000 29 C 2.793274 2.430412 1.402496 0.000000 30 C 2.418866 2.792006 2.409912 1.385091 0.000000 31 C 3.717268 2.450828 1.429907 2.452383 3.716976 32 H 12.491610 13.744172 13.969824 12.974392 11.644484 33 H 9.495683 10.847759 11.411710 10.727415 9.359648 34 H 8.964931 10.247061 10.627988 9.804246 8.458607 35 H 11.204859 12.233821 12.149494 11.014982 9.867147 36 H 6.254577 7.327991 7.318049 6.226811 4.926719 37 H 2.886903 4.220497 5.269720 5.309881 4.321001 38 H 1.084435 2.129193 3.385719 3.877577 3.409897 39 H 2.147565 1.084339 2.159132 3.412583 3.876334 40 H 3.877782 3.412404 2.159722 1.084521 2.147638 41 H 3.398092 3.876045 3.396056 2.145519 1.084095 42 H 8.290665 9.442391 9.556085 8.540798 7.253438 43 H 7.684309 8.935808 9.298533 8.493949 7.169234 31 32 33 34 35 31 C 0.000000 32 H 15.330771 0.000000 33 H 12.830100 4.165791 0.000000 34 H 12.014876 5.237915 3.876363 0.000000 35 H 13.358308 6.163809 7.358907 4.263435 0.000000 36 H 8.635965 6.801120 5.434921 4.513149 5.833338 37 H 6.601469 10.684155 7.202107 6.999740 10.109786 38 H 4.578102 12.486880 9.220723 8.877575 11.481700 39 H 2.673892 14.625098 11.560393 11.058089 13.200318 40 H 2.675590 13.321788 11.360730 10.322500 11.136844 41 H 4.594970 10.903486 8.939388 7.910916 9.007303 42 H 10.879947 4.589885 3.830891 4.538169 6.140529 43 H 10.673405 5.132809 2.757796 4.521047 7.245392 36 37 38 39 40 36 H 0.000000 37 H 5.536507 0.000000 38 H 6.609464 2.214500 0.000000 39 H 8.328476 4.661308 2.450553 0.000000 40 H 6.551402 6.335257 4.962049 4.307551 0.000000 41 H 4.119509 4.806343 4.304421 4.960381 2.477871 42 H 2.673925 7.056462 8.460837 10.373061 8.881820 43 H 3.311994 6.015326 7.643110 9.754798 9.029408 41 42 43 41 H 0.000000 42 H 6.519393 0.000000 43 H 6.663744 1.782125 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149415 0.0583590 0.0551911 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6110200863 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.004131 -0.002260 0.001290 Rot= 1.000000 0.000039 -0.000011 -0.000150 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 939 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2554 1766. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762660 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 -0.000011708 -0.000015500 0.000006734 2 9 0.000002190 0.000002089 0.000003808 3 9 0.000020647 0.000010839 0.000017642 4 8 -0.000017368 -0.000025228 -0.000010921 5 1 0.000013825 0.000002124 0.000008289 6 7 -0.000010146 -0.000003949 0.000007495 7 7 -0.000003938 -0.000014150 -0.000013641 8 7 -0.000009066 -0.000005735 0.000016660 9 7 0.000002979 -0.000010268 -0.000020081 10 7 0.000001092 0.000003866 0.000010662 11 6 0.000010385 0.000023542 -0.000013083 12 6 0.000005031 -0.000005673 -0.000009708 13 6 -0.000001267 -0.000013250 0.000003078 14 6 0.000010871 0.000048713 -0.000013815 15 6 0.000008542 -0.000027938 0.000012221 16 6 -0.000001902 0.000014811 -0.000008332 17 6 -0.000010109 -0.000014758 -0.000010359 18 6 0.000002254 0.000012218 0.000007030 19 6 0.000017594 0.000005616 0.000016964 20 6 -0.000040185 -0.000005410 -0.000037908 21 6 -0.000009848 -0.000009688 0.000010720 22 6 0.000004927 0.000030841 0.000011883 23 6 0.000009671 0.000010455 -0.000007282 24 6 -0.000004417 -0.000010544 0.000007096 25 6 -0.000002235 -0.000002223 0.000006061 26 6 0.000004037 -0.000005951 -0.000008819 27 6 -0.000000796 -0.000001169 0.000011749 28 6 0.000000656 0.000000649 0.000007298 29 6 0.000002101 0.000008846 -0.000002682 30 6 0.000002616 0.000000935 0.000001531 31 6 0.000005965 -0.000008026 -0.000016670 32 1 -0.000001983 -0.000000882 -0.000001223 33 1 -0.000002819 0.000004832 0.000003748 34 1 0.000002502 0.000002670 0.000012416 35 1 -0.000001855 -0.000004727 -0.000000490 36 1 -0.000002012 -0.000000463 -0.000006970 37 1 0.000002389 0.000000281 -0.000001039 38 1 -0.000001502 0.000004118 0.000002427 39 1 0.000001860 0.000001281 -0.000002700 40 1 0.000002739 -0.000002664 -0.000000768 41 1 0.000001052 -0.000000749 0.000000935 42 1 0.000001968 -0.000004047 -0.000001193 43 1 -0.000004736 0.000004264 0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048713 RMS 0.000011433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028909 RMS 0.000005337 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= -4.92D-08 DEPred=-3.63D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 8.92D-03 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00281 0.00630 0.00942 0.01178 Eigenvalues --- 0.01210 0.01485 0.01558 0.01704 0.01784 Eigenvalues --- 0.01804 0.01849 0.02007 0.02049 0.02064 Eigenvalues --- 0.02066 0.02127 0.02132 0.02163 0.02169 Eigenvalues --- 0.02171 0.02188 0.02199 0.02206 0.02261 Eigenvalues --- 0.02288 0.02311 0.02349 0.02435 0.02488 Eigenvalues --- 0.02506 0.02524 0.02646 0.03742 0.04603 Eigenvalues --- 0.05518 0.06342 0.06561 0.07031 0.07462 Eigenvalues --- 0.08003 0.08464 0.09404 0.12161 0.13111 Eigenvalues --- 0.15751 0.15852 0.15967 0.16000 0.16002 Eigenvalues --- 0.16004 0.16006 0.16010 0.16071 0.16317 Eigenvalues --- 0.16659 0.17630 0.19947 0.22040 0.22285 Eigenvalues --- 0.22976 0.23106 0.23593 0.23793 0.23800 Eigenvalues --- 0.23910 0.24062 0.24522 0.24910 0.24949 Eigenvalues --- 0.25037 0.25089 0.25456 0.25840 0.26596 Eigenvalues --- 0.27354 0.28079 0.31271 0.33260 0.34373 Eigenvalues --- 0.34545 0.34941 0.35039 0.35200 0.35321 Eigenvalues --- 0.35362 0.35441 0.35515 0.35548 0.35723 Eigenvalues --- 0.35807 0.35963 0.36446 0.36663 0.38725 Eigenvalues --- 0.39760 0.41173 0.41666 0.42032 0.42362 Eigenvalues --- 0.43623 0.44746 0.45164 0.45485 0.46176 Eigenvalues --- 0.46482 0.46673 0.46841 0.47115 0.48327 Eigenvalues --- 0.48920 0.49859 0.51555 0.52089 0.52692 Eigenvalues --- 0.53893 0.54091 0.55457 0.56042 0.57488 Eigenvalues --- 0.60714 0.68056 1.26865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.87803416D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86650 -0.86650 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00230481 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34938 0.00001 -0.00000 0.00002 0.00002 3.34940 R2 3.18049 -0.00001 0.00004 -0.00002 0.00001 3.18050 R3 2.54887 -0.00000 -0.00002 -0.00000 -0.00002 2.54885 R4 2.59837 0.00003 0.00001 0.00004 0.00005 2.59842 R5 1.82754 -0.00002 -0.00001 -0.00001 -0.00002 1.82752 R6 2.66082 0.00002 -0.00002 0.00003 0.00001 2.66083 R7 2.56880 0.00001 -0.00000 0.00001 0.00001 2.56882 R8 2.49641 0.00000 -0.00002 0.00000 -0.00002 2.49639 R9 2.55573 0.00001 -0.00000 0.00001 0.00001 2.55574 R10 2.49616 -0.00001 0.00000 -0.00001 -0.00000 2.49616 R11 2.54526 -0.00000 0.00001 -0.00000 0.00001 2.54527 R12 2.72478 0.00000 -0.00001 0.00001 -0.00000 2.72477 R13 2.53771 -0.00001 -0.00004 -0.00001 -0.00005 2.53766 R14 2.52694 0.00001 0.00002 0.00000 0.00003 2.52696 R15 2.19736 0.00001 0.00000 0.00000 0.00001 2.19736 R16 2.04437 0.00000 -0.00000 0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.93003 -0.00001 -0.00005 -0.00001 -0.00006 2.92997 R19 2.05562 -0.00000 -0.00001 -0.00000 -0.00001 2.05560 R20 2.06472 -0.00000 -0.00001 -0.00000 -0.00001 2.06471 R21 2.95527 -0.00002 0.00011 -0.00006 0.00004 2.95531 R22 2.79504 0.00001 -0.00001 0.00001 0.00000 2.79505 R23 2.64314 -0.00001 0.00000 -0.00001 -0.00000 2.64314 R24 2.63847 0.00000 -0.00001 0.00001 0.00000 2.63847 R25 2.62167 -0.00000 -0.00001 0.00000 -0.00001 2.62166 R26 2.04759 -0.00000 -0.00000 -0.00000 -0.00001 2.04759 R27 2.63854 0.00001 0.00004 0.00000 0.00004 2.63858 R28 2.61852 0.00001 -0.00002 0.00002 -0.00000 2.61852 R29 2.06027 -0.00000 -0.00001 0.00000 -0.00000 2.06026 R30 2.58870 -0.00002 -0.00002 -0.00001 -0.00003 2.58867 R31 2.60984 -0.00000 0.00003 -0.00001 0.00002 2.60986 R32 2.05075 -0.00000 -0.00000 0.00000 -0.00000 2.05074 R33 2.65810 -0.00001 -0.00002 0.00001 -0.00001 2.65808 R34 2.04422 -0.00000 -0.00000 0.00000 -0.00000 2.04422 R35 2.78021 0.00000 0.00004 -0.00000 0.00004 2.78025 R36 2.64894 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65043 0.00000 0.00002 -0.00000 0.00002 2.65045 R38 2.61952 0.00001 -0.00001 0.00001 0.00000 2.61952 R39 2.04929 -0.00000 -0.00002 -0.00000 -0.00003 2.04926 R40 2.64870 0.00000 0.00001 -0.00000 0.00000 2.64871 R41 2.04910 -0.00000 -0.00000 -0.00000 -0.00001 2.04910 R42 2.65033 0.00000 0.00000 0.00000 0.00001 2.65034 R43 2.70213 -0.00001 -0.00002 -0.00000 -0.00002 2.70211 R44 2.61744 -0.00000 -0.00001 -0.00000 -0.00001 2.61743 R45 2.04945 -0.00000 -0.00000 -0.00000 -0.00001 2.04944 R46 2.04864 -0.00000 -0.00001 -0.00000 -0.00001 2.04863 A1 1.55401 -0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90750 0.00000 0.00004 -0.00002 0.00002 1.90752 A3 1.78764 0.00001 -0.00001 0.00002 0.00001 1.78765 A4 1.78564 0.00001 -0.00001 0.00002 0.00002 1.78565 A5 1.91559 -0.00001 -0.00001 -0.00001 -0.00001 1.91557 A6 2.11324 0.00000 -0.00002 0.00001 -0.00001 2.11322 A7 2.25386 0.00001 0.00003 0.00000 0.00003 2.25389 A8 1.95781 0.00000 0.00003 0.00001 0.00004 1.95785 A9 2.01047 -0.00001 0.00001 -0.00002 -0.00002 2.01045 A10 2.15141 0.00001 0.00001 0.00001 0.00002 2.15143 A11 2.12128 0.00001 -0.00002 0.00002 0.00000 2.12128 A12 1.92543 0.00000 0.00001 -0.00000 0.00000 1.92543 A13 2.21610 0.00001 -0.00001 0.00003 0.00002 2.21612 A14 2.14166 -0.00001 -0.00000 -0.00002 -0.00002 2.14163 A15 1.95769 0.00000 -0.00001 0.00000 -0.00000 1.95768 A16 1.87877 -0.00000 0.00000 -0.00001 -0.00001 1.87876 A17 1.90747 0.00000 0.00002 0.00001 0.00004 1.90750 A18 1.92151 0.00000 0.00001 0.00001 0.00002 1.92153 A19 1.88474 -0.00000 -0.00003 -0.00001 -0.00004 1.88471 A20 1.91357 -0.00000 0.00001 -0.00001 -0.00000 1.91356 A21 1.83588 -0.00001 0.00000 -0.00004 -0.00004 1.83584 A22 1.95592 0.00000 -0.00001 0.00002 0.00001 1.95593 A23 1.95681 -0.00000 0.00004 -0.00004 0.00000 1.95681 A24 1.93378 0.00000 0.00005 0.00003 0.00009 1.93387 A25 1.93140 0.00001 0.00018 0.00000 0.00018 1.93159 A26 1.85195 -0.00000 -0.00026 0.00002 -0.00024 1.85171 A27 2.09251 0.00000 -0.00003 0.00004 0.00001 2.09252 A28 2.13029 -0.00000 -0.00000 -0.00001 -0.00001 2.13028 A29 2.05918 -0.00000 0.00003 -0.00003 0.00000 2.05918 A30 2.07352 0.00000 -0.00001 0.00001 -0.00000 2.07352 A31 2.13733 -0.00001 -0.00001 -0.00003 -0.00004 2.13729 A32 2.07096 0.00001 0.00002 0.00002 0.00004 2.07100 A33 2.06358 0.00000 0.00001 0.00000 0.00001 2.06359 A34 2.08971 0.00001 -0.00001 0.00001 0.00000 2.08972 A35 2.12885 -0.00001 -0.00001 -0.00001 -0.00002 2.12883 A36 2.07836 0.00000 0.00000 0.00003 0.00003 2.07839 A37 2.06154 -0.00001 -0.00001 -0.00003 -0.00004 2.06149 A38 2.14210 0.00000 0.00001 0.00001 0.00001 2.14212 A39 2.07157 -0.00001 0.00002 -0.00005 -0.00003 2.07154 A40 2.04611 -0.00001 0.00003 -0.00004 -0.00002 2.04609 A41 2.08524 -0.00000 -0.00000 -0.00001 -0.00002 2.08523 A42 2.15123 0.00001 -0.00002 0.00005 0.00003 2.15126 A43 2.22988 0.00000 0.00002 -0.00001 0.00001 2.22989 A44 2.04151 -0.00001 -0.00004 -0.00001 -0.00005 2.04146 A45 2.01179 0.00001 0.00001 0.00002 0.00004 2.01182 A46 1.96702 -0.00000 -0.00001 -0.00001 -0.00002 1.96700 A47 2.19073 -0.00001 0.00000 -0.00002 -0.00002 2.19071 A48 2.12414 0.00001 0.00001 0.00003 0.00004 2.12418 A49 1.95066 0.00000 -0.00000 0.00001 0.00001 1.95067 A50 2.09843 -0.00000 -0.00009 -0.00001 -0.00010 2.09834 A51 2.23407 -0.00000 0.00010 -0.00001 0.00009 2.23416 A52 1.99524 -0.00000 -0.00002 -0.00001 -0.00003 1.99521 A53 2.10029 0.00000 -0.00006 0.00001 -0.00005 2.10023 A54 2.18761 0.00000 0.00008 0.00001 0.00009 2.18770 A55 2.12236 0.00000 0.00007 -0.00000 0.00007 2.12243 A56 2.08023 -0.00000 -0.00003 -0.00000 -0.00004 2.08019 A57 2.08059 0.00000 -0.00004 0.00000 -0.00003 2.08056 A58 2.10487 -0.00000 0.00002 -0.00000 0.00002 2.10489 A59 2.10957 0.00000 0.00004 0.00001 0.00005 2.10962 A60 2.06874 -0.00000 -0.00006 -0.00000 -0.00007 2.06867 A61 2.08930 -0.00000 0.00001 -0.00000 0.00001 2.08931 A62 2.09886 -0.00000 -0.00001 -0.00000 -0.00001 2.09886 A63 2.09502 0.00000 -0.00000 0.00000 0.00000 2.09502 A64 2.09720 0.00000 -0.00002 0.00001 -0.00001 2.09719 A65 2.09242 -0.00000 0.00000 -0.00001 -0.00001 2.09241 A66 2.09357 0.00000 0.00002 0.00000 0.00002 2.09358 A67 2.08835 -0.00000 0.00000 -0.00001 -0.00000 2.08835 A68 2.09446 0.00000 -0.00000 0.00000 0.00000 2.09447 A69 2.10037 0.00000 -0.00000 0.00000 -0.00000 2.10037 A70 2.10605 0.00000 0.00002 0.00000 0.00002 2.10608 A71 2.07968 -0.00000 -0.00001 0.00000 -0.00001 2.07967 A72 2.09745 -0.00000 -0.00001 -0.00000 -0.00001 2.09744 A73 3.14193 0.00000 -0.00001 -0.00000 -0.00001 3.14192 A74 3.14128 0.00000 0.00003 0.00000 0.00003 3.14131 D1 -0.00669 -0.00000 0.00010 -0.00031 -0.00022 -0.00691 D2 3.08062 -0.00000 0.00010 -0.00021 -0.00011 3.08051 D3 0.00163 0.00000 -0.00001 0.00032 0.00031 0.00194 D4 3.13629 0.00000 0.00031 0.00012 0.00043 3.13671 D5 -2.88341 -0.00000 -0.00007 -0.00021 -0.00028 -2.88369 D6 -0.78087 -0.00000 -0.00000 -0.00018 -0.00018 -0.78106 D7 1.29962 -0.00001 -0.00031 -0.00016 -0.00048 1.29914 D8 0.00214 -0.00000 0.00007 -0.00028 -0.00020 0.00194 D9 3.13605 0.00000 0.00001 -0.00001 0.00000 3.13605 D10 -0.00446 0.00000 -0.00005 0.00022 0.00016 -0.00430 D11 3.13906 0.00000 -0.00001 0.00007 0.00005 3.13912 D12 -0.00377 -0.00000 0.00003 -0.00006 -0.00004 -0.00381 D13 -3.11428 -0.00000 -0.00001 -0.00009 -0.00010 -3.11438 D14 0.00099 0.00000 -0.00006 0.00021 0.00015 0.00114 D15 -3.13306 -0.00000 -0.00001 -0.00004 -0.00005 -3.13311 D16 0.00547 -0.00000 0.00002 -0.00010 -0.00009 0.00538 D17 -3.13796 0.00000 -0.00002 0.00004 0.00002 -3.13794 D18 3.11274 0.00000 0.00005 -0.00008 -0.00002 3.11271 D19 -0.03069 0.00000 0.00002 0.00006 0.00008 -0.03061 D20 1.78147 0.00000 0.00010 -0.00000 0.00010 1.78156 D21 -0.33490 -0.00000 0.00009 -0.00001 0.00008 -0.33482 D22 -2.41206 0.00000 0.00007 -0.00000 0.00007 -2.41199 D23 -1.32241 -0.00000 0.00006 -0.00003 0.00003 -1.32238 D24 2.84441 -0.00000 0.00005 -0.00004 0.00001 2.84442 D25 0.76725 -0.00000 0.00003 -0.00003 0.00000 0.76725 D26 0.01008 0.00000 -0.00016 0.00022 0.00005 0.01013 D27 -3.07959 0.00000 -0.00016 0.00012 -0.00004 -3.07963 D28 -0.00897 0.00000 0.00016 0.00003 0.00019 -0.00878 D29 -3.14097 -0.00000 0.00004 -0.00006 -0.00002 -3.14099 D30 1.14110 0.00000 0.00006 -0.00005 0.00001 1.14112 D31 -0.97597 0.00000 0.00004 -0.00007 -0.00003 -0.97599 D32 -3.02524 0.00000 0.00021 -0.00012 0.00009 -3.02515 D33 -3.05047 0.00000 0.00006 -0.00005 0.00001 -3.05046 D34 1.11564 0.00000 0.00004 -0.00007 -0.00003 1.11561 D35 -0.93363 -0.00000 0.00022 -0.00012 0.00009 -0.93354 D36 -0.96177 -0.00000 0.00006 -0.00006 -0.00000 -0.96177 D37 -3.07884 -0.00000 0.00004 -0.00008 -0.00004 -3.07889 D38 1.15507 -0.00000 0.00021 -0.00013 0.00008 1.15515 D39 -0.04222 0.00000 0.00024 -0.00002 0.00022 -0.04200 D40 -3.13001 0.00000 0.00023 -0.00003 0.00020 -3.12981 D41 2.00248 -0.00000 0.00028 -0.00004 0.00024 2.00271 D42 -1.08532 -0.00000 0.00026 -0.00004 0.00022 -1.08509 D43 -2.18336 0.00001 0.00037 -0.00000 0.00036 -2.18300 D44 1.01203 0.00001 0.00035 -0.00000 0.00035 1.01238 D45 0.11154 0.00000 -0.00035 0.00003 -0.00032 0.11122 D46 -3.02638 0.00000 -0.00009 0.00003 -0.00007 -3.02645 D47 -1.93218 0.00000 -0.00051 0.00011 -0.00039 -1.93257 D48 1.21309 0.00000 -0.00025 0.00010 -0.00014 1.21294 D49 2.25212 0.00000 -0.00051 0.00005 -0.00046 2.25166 D50 -0.88580 -0.00000 -0.00025 0.00004 -0.00021 -0.88601 D51 -3.11155 0.00000 0.00005 0.00001 0.00006 -3.11148 D52 -0.02722 0.00000 -0.00001 0.00007 0.00006 -0.02716 D53 -0.02159 0.00000 0.00006 0.00001 0.00008 -0.02151 D54 3.06274 0.00000 0.00000 0.00007 0.00007 3.06281 D55 0.05268 0.00000 -0.00007 0.00009 0.00002 0.05270 D56 -3.12644 0.00000 -0.00005 -0.00004 -0.00009 -3.12653 D57 -3.03609 0.00000 -0.00008 0.00009 0.00001 -3.03609 D58 0.06797 0.00000 -0.00006 -0.00005 -0.00011 0.06786 D59 3.13896 0.00000 0.00005 -0.00001 0.00004 3.13900 D60 -0.05193 -0.00000 -0.00006 0.00003 -0.00004 -0.05197 D61 0.05244 -0.00000 0.00011 -0.00007 0.00004 0.05248 D62 -3.13846 -0.00000 -0.00000 -0.00003 -0.00003 -3.13849 D63 -3.10963 0.00000 -0.00006 0.00001 -0.00005 -3.10968 D64 0.08275 -0.00000 -0.00000 0.00001 0.00001 0.08276 D65 0.08198 0.00000 0.00005 -0.00002 0.00003 0.08201 D66 -3.00882 -0.00000 0.00011 -0.00003 0.00008 -3.00874 D67 -0.03608 -0.00000 -0.00004 -0.00001 -0.00005 -0.03614 D68 3.05225 -0.00000 -0.00010 -0.00001 -0.00011 3.05214 D69 3.06463 -0.00000 0.00008 -0.00009 -0.00002 3.06461 D70 -0.03863 0.00000 0.00005 0.00005 0.00010 -0.03853 D71 0.07726 -0.00000 0.00058 -0.00017 0.00041 0.07767 D72 -3.12320 -0.00000 0.00058 -0.00006 0.00053 -3.12267 D73 -3.06795 -0.00000 0.00033 -0.00016 0.00017 -3.06779 D74 0.01478 -0.00000 0.00033 -0.00005 0.00028 0.01505 D75 0.00377 -0.00000 -0.00008 -0.00028 -0.00036 0.00341 D76 3.13521 -0.00000 0.00004 -0.00018 -0.00014 3.13507 D77 -3.13022 -0.00000 -0.00043 -0.00006 -0.00049 -3.13070 D78 0.00122 -0.00000 -0.00031 0.00004 -0.00027 0.00095 D79 -3.08019 -0.00000 -0.00374 0.00003 -0.00371 -3.08390 D80 0.06161 -0.00000 -0.00362 0.00001 -0.00361 0.05800 D81 0.07213 -0.00000 -0.00386 -0.00008 -0.00394 0.06818 D82 -3.06926 -0.00000 -0.00374 -0.00010 -0.00384 -3.07310 D83 -3.13883 -0.00000 0.00001 -0.00002 -0.00001 -3.13885 D84 0.00799 -0.00000 -0.00027 -0.00003 -0.00030 0.00768 D85 0.00255 -0.00000 -0.00011 -0.00000 -0.00012 0.00243 D86 -3.13382 -0.00000 -0.00039 -0.00001 -0.00040 -3.13422 D87 3.13907 0.00000 -0.00001 0.00002 0.00001 3.13908 D88 -0.00121 0.00000 -0.00004 0.00002 -0.00002 -0.00123 D89 -0.00232 0.00000 0.00011 0.00000 0.00011 -0.00221 D90 3.14059 0.00000 0.00008 0.00000 0.00008 3.14067 D91 -0.00086 0.00000 0.00004 -0.00000 0.00004 -0.00082 D92 -3.14083 -0.00000 -0.00005 -0.00000 -0.00005 -3.14088 D93 3.13563 0.00000 0.00032 0.00001 0.00032 3.13595 D94 -0.00435 0.00000 0.00023 0.00001 0.00023 -0.00411 D95 -0.00109 0.00000 0.00003 0.00001 0.00004 -0.00105 D96 3.14097 0.00000 -0.00002 0.00001 -0.00001 3.14096 D97 3.13889 0.00000 0.00012 0.00000 0.00013 3.13901 D98 -0.00224 0.00000 0.00007 0.00001 0.00008 -0.00216 D99 0.00132 -0.00000 -0.00003 -0.00001 -0.00004 0.00128 D100 -3.14100 -0.00000 0.00000 -0.00001 -0.00000 -3.14100 D101 -3.14074 -0.00000 0.00002 -0.00001 0.00000 -3.14074 D102 0.00013 -0.00000 0.00005 -0.00001 0.00004 0.00017 D103 0.00040 -0.00000 -0.00004 0.00000 -0.00004 0.00037 D104 3.14066 0.00000 -0.00000 0.00000 -0.00000 3.14066 D105 -3.14046 -0.00000 -0.00007 0.00000 -0.00007 -3.14053 D106 -0.00020 0.00000 -0.00004 0.00000 -0.00004 -0.00024 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.014434 0.000006 NO RMS Displacement 0.002305 0.000004 NO Predicted change in Energy=-2.439047D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190026 5.354447 7.721937 2 9 0 -0.344796 7.429613 1.436102 3 9 0 2.934925 10.161184 4.812059 4 8 0 2.705594 5.928712 5.037360 5 1 0 1.759333 5.737457 4.980297 6 7 0 5.192715 6.071906 1.651145 7 7 0 4.919192 8.139114 2.530349 8 7 0 4.746390 7.191277 3.479475 9 7 0 1.871147 7.727028 8.747142 10 7 0 -0.084804 9.145039 15.957322 11 6 0 5.184698 7.417230 1.456481 12 6 0 4.908961 5.969109 2.937243 13 6 0 4.398948 7.547667 4.832735 14 6 0 2.894082 7.321053 5.129364 15 6 0 2.003038 8.103218 4.109564 16 6 0 1.188267 7.402023 3.214686 17 6 0 0.434527 8.117460 2.295613 18 6 0 0.419326 9.513549 2.278801 19 6 0 1.253487 10.206640 3.141272 20 6 0 2.035224 9.495726 4.013067 21 6 0 2.541163 7.843568 6.467306 22 6 0 2.191332 7.122086 7.591791 23 6 0 1.765842 5.502508 9.343910 24 6 0 1.638429 6.849395 9.728844 25 6 0 1.271496 7.319129 11.073934 26 6 0 1.088443 6.426615 12.139218 27 6 0 0.739600 6.891811 13.397559 28 6 0 0.569262 8.267189 13.607085 29 6 0 0.752129 9.169151 12.548771 30 6 0 1.100371 8.693479 11.295406 31 6 0 0.208679 8.751149 14.903372 32 1 0 5.386212 7.879582 0.499411 33 1 0 4.813373 5.058672 3.510761 34 1 0 1.162643 6.319432 3.177406 35 1 0 -0.288762 10.011697 1.616161 36 1 0 2.551220 8.921418 6.593048 37 1 0 1.619537 4.619428 9.951330 38 1 0 1.220472 5.359316 11.999899 39 1 0 0.600052 6.196457 14.217799 40 1 0 0.620212 10.232883 12.713854 41 1 0 1.242992 9.383064 10.471158 42 1 0 4.653949 8.595721 4.973510 43 1 0 4.976073 6.932798 5.527450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088255 0.000000 3 F 5.668067 5.441979 0.000000 4 O 2.793304 4.952438 4.244664 0.000000 5 H 2.801568 4.455566 4.580358 0.967081 0.000000 6 N 6.810683 5.705580 5.640140 4.203894 4.794082 7 N 6.492711 5.423130 3.637620 4.008864 4.664215 8 N 5.282748 5.491116 3.725256 2.861105 3.645349 9 N 2.604203 7.645271 4.747802 4.206273 4.261458 10 N 9.346925 14.624504 11.591730 11.720779 11.640770 11 C 7.244244 5.529545 4.883714 4.602644 5.193461 12 C 5.537482 5.655834 4.998524 3.044166 3.761368 13 C 4.247004 5.835594 2.995706 2.351667 3.204091 14 C 3.329364 4.913482 2.858093 1.408051 1.953881 15 C 4.543121 3.621252 2.365827 2.466347 2.532665 16 C 5.050881 2.348277 3.635297 2.791965 2.492845 17 C 6.337272 1.348791 4.094057 4.179179 3.824533 18 C 7.075397 2.374198 3.628370 5.068306 4.832450 19 C 6.738203 3.629599 2.370829 4.899432 4.859165 20 C 5.561463 4.071126 1.375022 3.771229 3.890531 21 C 2.809470 5.814906 2.875106 2.395508 2.694097 22 C 1.772424 6.664760 4.185207 2.865960 2.987260 23 C 1.683048 8.408446 6.603612 4.428449 4.369939 24 C 2.562578 8.546309 6.068246 4.898624 4.878496 25 C 3.992438 9.773046 7.074981 6.358469 6.314435 26 C 4.677114 10.845131 8.428746 7.300649 7.223239 27 C 6.056395 12.022546 9.445584 8.642085 8.557026 28 C 6.763573 12.233964 9.302476 9.136333 9.068478 29 C 6.318057 11.301357 8.099719 8.410576 8.370949 30 C 5.010606 10.044489 6.895907 7.027363 7.003778 31 C 8.187572 13.543270 10.547759 10.561200 10.485909 32 H 8.291971 5.824458 5.460169 5.620016 6.149901 33 H 4.970255 6.044194 5.590847 2.744122 3.456508 34 H 4.758096 2.556758 4.535652 2.448017 1.986240 35 H 8.069378 2.588961 4.541836 6.110772 5.812162 36 H 3.758741 6.099712 2.203672 3.376431 3.655907 37 H 2.415762 9.179589 7.671598 5.200082 5.097127 38 H 4.386458 10.877959 8.812623 7.141901 7.050403 39 H 6.740418 12.875760 10.470847 9.422604 9.321270 40 H 7.154208 11.660929 8.234161 9.044517 9.017448 41 H 4.968385 9.379194 5.957643 6.602873 6.611098 42 H 4.912294 6.233821 2.330618 3.303499 4.067988 43 H 3.881884 6.730349 3.885941 2.530505 3.475001 6 7 8 9 10 6 N 0.000000 7 N 2.262998 0.000000 8 N 2.189746 1.352440 0.000000 9 N 8.007835 6.936059 6.025145 0.000000 10 N 15.555161 14.364382 13.522362 7.604156 0.000000 11 C 1.359358 1.320909 2.082227 8.014320 15.525055 12 C 1.321035 2.207847 1.346900 6.787748 14.301981 13 C 3.595894 2.433402 1.441889 4.663103 12.100085 14 C 4.352251 3.394875 2.483953 3.781472 11.377405 15 C 4.510442 3.316498 2.958822 4.654681 12.075340 16 C 4.499942 3.864120 3.574181 5.583908 12.924147 17 C 5.219193 4.490856 4.566345 6.621069 13.710139 18 C 5.918116 4.711809 5.055497 6.865776 13.692767 19 C 5.902035 4.252679 4.626787 6.160825 12.929391 20 C 5.222162 3.515128 3.598003 5.056351 12.136009 21 C 5.776238 4.608905 3.770364 2.379108 9.932267 22 C 6.738134 5.838986 4.841927 1.342874 8.902541 23 C 8.440753 7.957382 6.791702 2.305582 7.773682 24 C 8.859269 8.015304 6.987912 1.337211 6.858094 25 C 10.282047 9.325820 8.352667 2.437196 5.387111 26 C 11.268120 10.485115 9.431672 3.716164 4.831590 27 C 12.588913 11.709868 10.701049 4.858432 3.508427 28 C 13.005387 11.900940 11.007928 5.060210 2.592689 29 C 12.168402 10.899274 10.105358 4.217144 3.509879 30 C 10.799616 9.576896 8.754362 2.832273 4.831356 31 C 14.409736 13.253499 12.390701 6.458467 1.162794 32 H 2.152120 2.100041 3.124726 8.966829 16.446288 33 H 2.151445 3.234428 2.133886 6.572405 13.985972 34 H 4.316506 4.223930 3.700622 5.788374 13.147868 35 H 6.750538 5.609375 6.064607 7.793319 14.368771 36 H 6.286463 4.767055 4.184077 2.555228 9.730789 37 H 9.152615 8.851377 7.633907 3.342238 7.710893 38 H 11.107799 10.539458 9.401373 4.075520 5.629977 39 H 13.380167 12.610527 11.553935 5.821204 3.491290 40 H 12.673005 11.250284 10.561746 4.855816 3.492926 41 H 10.215514 8.838457 8.121661 2.471693 5.649574 42 H 4.206902 2.499576 2.052596 4.768534 11.975043 43 H 3.976658 3.231261 2.076961 4.542883 11.802064 11 12 13 14 15 11 C 0.000000 12 C 2.089436 0.000000 13 C 3.468934 2.518898 0.000000 14 C 4.329693 3.269998 1.550472 0.000000 15 C 4.199093 3.791193 2.563590 1.563885 0.000000 16 C 4.366117 3.996722 3.598301 2.565610 1.398690 17 C 4.874278 5.004764 4.741127 3.835860 2.398092 18 C 5.270629 5.757901 5.121002 4.365452 2.801584 19 C 5.106245 5.600070 4.452539 3.869196 2.433886 20 C 4.558011 4.674697 3.170801 2.590938 1.396219 21 C 5.681409 4.645580 2.492137 1.479075 2.432272 22 C 6.832962 5.511777 3.559084 2.568461 3.622704 23 C 8.807172 7.151384 5.609512 4.726778 5.849644 24 C 9.018339 7.589277 5.663914 4.791068 5.768996 25 C 10.383553 9.014402 6.984680 6.162037 7.046446 26 C 11.483966 9.974066 8.099438 7.293723 8.253655 27 C 12.752423 11.298370 9.336873 8.555062 9.451489 28 C 13.025431 11.745624 9.600699 8.841477 9.606535 29 C 12.072936 10.949932 8.687101 7.940468 8.597745 30 C 10.729165 9.580524 7.345721 6.566660 7.266330 31 C 14.399965 13.153731 10.973808 10.236591 10.961106 32 H 1.081832 3.133799 4.456742 5.287639 4.952684 33 H 3.149721 1.080257 2.848589 3.379633 4.186384 34 H 4.510396 3.770319 3.836971 2.794865 2.181072 35 H 6.059332 6.715958 6.196161 5.450932 3.887376 36 H 5.965073 5.257374 2.898274 2.195699 2.671638 37 H 9.628111 7.863801 6.519182 5.672266 6.812496 38 H 11.450491 9.803496 8.140014 7.338503 8.390399 39 H 13.614716 12.077638 10.214539 9.440707 10.381741 40 H 12.469598 11.495880 9.143373 8.436453 8.971148 41 H 10.033242 9.047337 6.717184 5.959258 6.533419 42 H 3.747002 3.333243 1.087778 2.178578 2.831306 43 H 4.104995 2.764484 1.092596 2.154971 3.495600 16 17 18 19 20 16 C 0.000000 17 C 1.387324 0.000000 18 C 2.434275 1.396274 0.000000 19 C 2.806335 2.398021 1.385660 0.000000 20 C 2.395483 2.722406 2.370468 1.369868 0.000000 21 C 3.550328 4.681448 4.983433 4.278402 3.001481 22 C 4.499284 5.668036 6.089907 5.495557 4.297186 23 C 6.442759 7.634715 8.235127 7.801544 6.666052 24 C 6.553037 7.636117 8.005439 7.403741 6.311150 25 C 7.860126 8.854195 9.104726 8.441871 7.428102 26 C 8.978232 10.009152 10.353970 9.761089 8.737858 27 C 10.205515 11.173563 11.428161 10.790904 9.824852 28 C 10.446705 11.313266 11.397627 10.665969 9.782818 29 C 9.509895 10.311847 10.281131 9.477806 8.637779 30 C 8.183742 9.042756 9.079400 8.294758 7.385798 31 C 11.806995 12.625695 12.649325 11.897777 11.067493 32 H 5.022303 5.272771 5.523227 5.429000 5.117306 33 H 4.326702 5.477870 6.377406 6.269839 5.259075 34 H 1.083536 2.130872 3.400353 3.888437 3.398319 35 H 3.398130 2.138442 1.090244 2.177727 3.378208 36 H 3.947091 4.857436 4.848537 3.905210 2.693025 37 H 7.301453 8.500029 9.179359 8.816339 7.695067 38 H 9.019626 10.119201 10.601850 10.098164 9.031234 39 H 11.084579 12.077093 12.392556 11.798221 10.820419 40 H 9.928276 10.632462 10.461746 9.593543 8.845867 41 H 7.522228 8.312335 8.234693 7.376017 6.507478 42 H 4.065628 5.020298 5.102538 4.185128 2.930902 43 H 4.462793 5.698582 6.162624 5.501775 4.184561 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 3.789002 2.423633 0.000000 24 C 3.527171 2.224198 1.406596 0.000000 25 C 4.807090 3.606972 2.556849 1.471244 0.000000 26 C 6.024013 4.730659 3.021024 2.508213 1.401756 27 C 7.223564 5.988948 4.406292 3.777455 2.421724 28 C 7.419184 6.334519 5.220146 4.265444 2.794423 29 C 6.476267 5.552786 4.974236 3.757498 2.422285 30 C 5.109675 4.168482 3.799143 2.478764 1.402559 31 C 8.799511 7.748805 6.624654 5.695314 4.224317 32 H 6.611458 7.815556 9.847980 10.014468 11.360701 33 H 4.654003 5.271393 6.596216 7.207740 8.651945 34 H 3.879014 4.603178 6.249559 6.590036 7.960302 35 H 6.020205 7.085822 9.179994 8.917950 9.956596 36 H 1.085206 2.089164 4.457915 3.867774 4.927816 37 H 4.835587 3.486785 1.081755 2.241118 2.944446 38 H 6.206876 4.845755 2.715181 2.748221 2.168152 39 H 8.157882 6.876987 5.059192 4.653524 3.405161 40 H 6.958322 6.195241 5.919919 4.625478 3.406386 41 H 4.481755 3.781816 4.074651 2.669622 2.150344 42 H 2.694630 3.884776 6.083546 5.895440 7.091252 43 H 2.764348 3.471617 5.188130 5.366427 6.681066 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410788 1.401635 0.000000 29 C 2.793268 2.430407 1.402499 0.000000 30 C 2.418850 2.791991 2.409909 1.385085 0.000000 31 C 3.717257 2.450814 1.429894 2.452388 3.716969 32 H 12.492679 13.745141 13.970124 12.974005 11.644070 33 H 9.497191 10.849185 11.412398 10.727319 9.359429 34 H 8.962760 10.244907 10.626574 9.803669 8.458245 35 H 11.201974 12.230804 12.147501 11.014323 9.866873 36 H 6.254899 7.328209 7.317984 6.226455 4.926367 37 H 2.887012 4.220724 5.270084 5.310281 4.321339 38 H 1.084420 2.129139 3.385683 3.877557 3.409894 39 H 2.147557 1.084336 2.159132 3.412579 3.876316 40 H 3.877773 3.412399 2.159724 1.084518 2.147629 41 H 3.398073 3.876025 3.396046 2.145503 1.084091 42 H 8.292480 9.444048 9.556737 8.540352 7.252851 43 H 7.686701 8.938009 9.299521 8.493641 7.168709 31 32 33 34 35 31 C 0.000000 32 H 15.331033 0.000000 33 H 12.830791 4.165801 0.000000 34 H 12.013392 5.238727 3.876657 0.000000 35 H 13.356138 6.164282 7.358922 4.263435 0.000000 36 H 8.635855 6.801104 5.434946 4.512770 5.832976 37 H 6.601845 10.684344 7.202393 6.998915 10.109066 38 H 4.578036 12.488648 9.223057 8.874770 11.477998 39 H 2.673880 14.626497 11.562323 11.055402 13.196490 40 H 2.675609 13.320864 11.360105 10.322460 11.137053 41 H 4.594958 10.902407 8.938407 7.911455 9.008464 42 H 10.880568 4.589839 3.830896 4.538359 6.140616 43 H 10.674380 5.132814 2.757871 4.521192 7.245432 36 37 38 39 40 36 H 0.000000 37 H 5.536534 0.000000 38 H 6.610106 2.214344 0.000000 39 H 8.328824 4.661451 2.450471 0.000000 40 H 6.550802 6.335698 4.962026 4.307551 0.000000 41 H 4.118776 4.806687 4.304428 4.960359 2.477848 42 H 2.674033 7.056718 8.463641 10.375328 8.880556 43 H 3.312102 6.015708 7.646763 9.757763 9.028206 41 42 43 41 H 0.000000 42 H 6.517567 0.000000 43 H 6.661828 1.782113 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149009 0.0583616 0.0551960 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6188680840 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.003182 -0.001757 0.000978 Rot= 1.000000 0.000030 -0.000009 -0.000117 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2908 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2997 857. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762662 A.U. after 8 cycles NFock= 8 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 0.000009545 -0.000010179 0.000015627 2 9 0.000001314 0.000000599 0.000000076 3 9 0.000009229 0.000002178 0.000011198 4 8 -0.000009338 -0.000018915 -0.000011525 5 1 0.000002677 0.000001580 0.000001397 6 7 0.000019067 -0.000002258 0.000004295 7 7 0.000009859 -0.000008838 -0.000007539 8 7 -0.000001951 -0.000005378 0.000007182 9 7 0.000007805 -0.000004522 -0.000011024 10 7 0.000001755 0.000001669 0.000004122 11 6 -0.000020439 0.000015814 -0.000011195 12 6 -0.000014198 -0.000001488 -0.000004282 13 6 -0.000003975 -0.000009099 0.000007123 14 6 -0.000004098 0.000039456 -0.000007912 15 6 0.000013317 -0.000028594 0.000013899 16 6 -0.000000493 0.000010818 -0.000006208 17 6 -0.000007267 -0.000001738 -0.000005026 18 6 -0.000000609 0.000000456 0.000004442 19 6 0.000007708 0.000004962 0.000011306 20 6 -0.000014258 0.000002035 -0.000025570 21 6 -0.000005693 -0.000008203 0.000001178 22 6 -0.000007006 0.000019286 0.000006780 23 6 -0.000009594 0.000003374 -0.000015429 24 6 0.000004897 -0.000002883 0.000014200 25 6 0.000000548 0.000001995 0.000001044 26 6 0.000003754 -0.000003627 -0.000008171 27 6 -0.000000524 0.000004084 0.000008287 28 6 0.000002098 -0.000002757 -0.000000238 29 6 0.000000978 0.000005134 0.000001609 30 6 0.000002549 -0.000003965 -0.000002009 31 6 0.000003815 -0.000002361 -0.000003621 32 1 -0.000000384 -0.000001524 -0.000001935 33 1 -0.000002989 0.000002122 0.000002762 34 1 -0.000000352 0.000000314 0.000008787 35 1 -0.000002679 -0.000001896 -0.000000776 36 1 -0.000002105 0.000001466 -0.000002414 37 1 0.000000305 -0.000001022 -0.000000202 38 1 -0.000000418 0.000001076 0.000000513 39 1 0.000001588 0.000000352 -0.000001025 40 1 0.000002227 -0.000001238 -0.000000052 41 1 0.000001290 0.000000445 0.000000172 42 1 0.000002515 -0.000000344 -0.000000477 43 1 -0.000000471 0.000001610 0.000000635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039456 RMS 0.000008389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020861 RMS 0.000004058 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= -1.94D-08 DEPred=-2.44D-08 R= 7.95D-01 Trust test= 7.95D-01 RLast= 7.79D-03 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00024 0.00286 0.00543 0.00926 0.01178 Eigenvalues --- 0.01234 0.01488 0.01562 0.01704 0.01785 Eigenvalues --- 0.01806 0.01856 0.02006 0.02053 0.02064 Eigenvalues --- 0.02069 0.02127 0.02132 0.02169 0.02171 Eigenvalues --- 0.02176 0.02199 0.02200 0.02206 0.02261 Eigenvalues --- 0.02290 0.02350 0.02372 0.02437 0.02487 Eigenvalues --- 0.02512 0.02617 0.03444 0.04039 0.04583 Eigenvalues --- 0.05516 0.06553 0.06636 0.07011 0.07470 Eigenvalues --- 0.07949 0.08463 0.09434 0.11953 0.12973 Eigenvalues --- 0.15565 0.15845 0.15968 0.15998 0.16002 Eigenvalues --- 0.16004 0.16005 0.16013 0.16073 0.16126 Eigenvalues --- 0.16442 0.17757 0.19952 0.22041 0.22256 Eigenvalues --- 0.22776 0.23005 0.23601 0.23724 0.23806 Eigenvalues --- 0.23906 0.23979 0.24218 0.24914 0.24938 Eigenvalues --- 0.25035 0.25087 0.25523 0.25837 0.26271 Eigenvalues --- 0.27422 0.28122 0.31599 0.32953 0.34358 Eigenvalues --- 0.34688 0.34855 0.34968 0.35216 0.35318 Eigenvalues --- 0.35362 0.35437 0.35452 0.35528 0.35715 Eigenvalues --- 0.35806 0.35915 0.36455 0.37339 0.38735 Eigenvalues --- 0.39769 0.41053 0.41570 0.41679 0.42361 Eigenvalues --- 0.43600 0.44291 0.45019 0.45496 0.46049 Eigenvalues --- 0.46429 0.46674 0.46756 0.46974 0.48482 Eigenvalues --- 0.48910 0.50125 0.51531 0.52011 0.52223 Eigenvalues --- 0.53788 0.54224 0.54908 0.55566 0.56973 Eigenvalues --- 0.60291 0.66411 1.26596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.15801121D-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=T Rises=F RFO-DIIS coefs: 0.74276 0.57178 -0.31454 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023256 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34940 0.00001 -0.00001 0.00004 0.00004 3.34943 R2 3.18050 -0.00001 0.00001 -0.00002 -0.00001 3.18049 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00001 2.54884 R4 2.59842 0.00001 -0.00001 0.00005 0.00004 2.59846 R5 1.82752 -0.00000 0.00000 -0.00001 -0.00001 1.82751 R6 2.66083 0.00002 -0.00001 0.00004 0.00003 2.66086 R7 2.56882 0.00001 -0.00000 0.00001 0.00001 2.56883 R8 2.49639 0.00001 -0.00000 -0.00000 -0.00001 2.49639 R9 2.55574 0.00001 -0.00000 0.00001 0.00001 2.55575 R10 2.49616 -0.00000 0.00000 -0.00001 -0.00001 2.49615 R11 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72477 0.00000 -0.00000 0.00000 -0.00000 2.72477 R13 2.53766 -0.00001 -0.00000 -0.00002 -0.00002 2.53765 R14 2.52696 0.00001 0.00000 0.00000 0.00000 2.52697 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 -0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92997 -0.00000 -0.00000 -0.00002 -0.00002 2.92995 R19 2.05560 0.00000 -0.00000 -0.00000 -0.00000 2.05560 R20 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95531 -0.00002 0.00003 -0.00006 -0.00004 2.95528 R22 2.79505 0.00000 -0.00000 0.00002 0.00002 2.79506 R23 2.64314 -0.00001 0.00000 -0.00001 -0.00001 2.64313 R24 2.63847 0.00000 -0.00000 0.00001 0.00000 2.63847 R25 2.62166 0.00000 -0.00000 -0.00000 -0.00000 2.62166 R26 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63858 0.00000 0.00000 0.00001 0.00001 2.63859 R28 2.61852 0.00001 -0.00001 0.00002 0.00001 2.61853 R29 2.06026 0.00000 -0.00000 0.00000 -0.00000 2.06026 R30 2.58867 -0.00001 0.00000 -0.00002 -0.00002 2.58866 R31 2.60986 0.00000 0.00001 -0.00001 -0.00000 2.60986 R32 2.05074 0.00000 -0.00000 0.00000 -0.00000 2.05074 R33 2.65808 -0.00000 -0.00000 0.00000 -0.00000 2.65808 R34 2.04422 0.00000 -0.00000 -0.00000 -0.00000 2.04422 R35 2.78025 -0.00000 0.00000 -0.00000 0.00000 2.78025 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 0.00000 0.00000 0.00000 2.65046 R38 2.61952 0.00001 -0.00000 0.00001 0.00000 2.61952 R39 2.04926 -0.00000 -0.00000 -0.00001 -0.00001 2.04925 R40 2.64871 -0.00000 0.00000 -0.00000 0.00000 2.64871 R41 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65034 0.00000 -0.00000 0.00001 0.00001 2.65034 R43 2.70211 -0.00000 -0.00000 -0.00001 -0.00001 2.70210 R44 2.61743 0.00000 -0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 -0.00000 -0.00000 -0.00000 2.04863 A1 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90752 -0.00000 0.00001 -0.00000 0.00000 1.90752 A3 1.78765 0.00000 -0.00000 0.00001 0.00001 1.78766 A4 1.78565 0.00001 -0.00001 0.00002 0.00001 1.78567 A5 1.91557 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A6 2.11322 0.00000 -0.00000 -0.00000 -0.00001 2.11322 A7 2.25389 0.00000 0.00000 0.00001 0.00002 2.25391 A8 1.95785 0.00000 0.00000 0.00001 0.00001 1.95786 A9 2.01045 -0.00001 0.00001 -0.00002 -0.00001 2.01044 A10 2.15143 0.00000 -0.00000 0.00001 0.00001 2.15144 A11 2.12128 0.00001 -0.00001 0.00001 0.00001 2.12128 A12 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A13 2.21612 0.00000 -0.00001 0.00003 0.00002 2.21614 A14 2.14163 -0.00000 0.00001 -0.00003 -0.00002 2.14161 A15 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87876 -0.00000 0.00000 -0.00001 -0.00001 1.87875 A17 1.90750 0.00000 -0.00000 0.00003 0.00002 1.90752 A18 1.92153 0.00000 -0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 -0.00000 -0.00000 -0.00001 1.88470 A20 1.91356 -0.00000 0.00000 -0.00001 -0.00001 1.91356 A21 1.83584 0.00000 0.00001 -0.00003 -0.00002 1.83582 A22 1.95593 -0.00000 -0.00001 -0.00000 -0.00001 1.95592 A23 1.95681 0.00000 0.00002 0.00000 0.00002 1.95683 A24 1.93387 0.00000 -0.00000 0.00003 0.00002 1.93389 A25 1.93159 -0.00000 0.00002 0.00001 0.00002 1.93161 A26 1.85171 0.00000 -0.00003 0.00000 -0.00003 1.85168 A27 2.09252 0.00001 -0.00001 0.00004 0.00002 2.09254 A28 2.13028 -0.00000 0.00000 -0.00001 -0.00001 2.13027 A29 2.05918 -0.00000 0.00001 -0.00002 -0.00001 2.05917 A30 2.07352 0.00000 -0.00000 0.00000 0.00000 2.07352 A31 2.13729 -0.00001 0.00001 -0.00005 -0.00004 2.13724 A32 2.07100 0.00001 -0.00000 0.00005 0.00004 2.07104 A33 2.06359 0.00000 0.00000 0.00000 0.00001 2.06360 A34 2.08972 0.00000 -0.00000 0.00001 0.00000 2.08972 A35 2.12883 -0.00000 0.00000 -0.00001 -0.00001 2.12882 A36 2.07839 0.00000 -0.00001 0.00003 0.00002 2.07841 A37 2.06149 -0.00001 0.00001 -0.00004 -0.00003 2.06147 A38 2.14212 0.00000 -0.00000 0.00001 0.00001 2.14213 A39 2.07154 -0.00001 0.00001 -0.00005 -0.00004 2.07150 A40 2.04609 -0.00001 0.00001 -0.00005 -0.00003 2.04606 A41 2.08523 0.00000 0.00000 -0.00001 -0.00000 2.08522 A42 2.15126 0.00001 -0.00002 0.00005 0.00004 2.15130 A43 2.22989 0.00001 0.00001 0.00002 0.00003 2.22992 A44 2.04146 -0.00001 -0.00000 -0.00004 -0.00004 2.04142 A45 2.01182 -0.00001 -0.00000 0.00002 0.00001 2.01184 A46 1.96700 -0.00000 0.00000 -0.00001 -0.00001 1.96699 A47 2.19071 0.00000 0.00001 -0.00001 -0.00001 2.19070 A48 2.12418 -0.00000 -0.00001 0.00002 0.00001 2.12419 A49 1.95067 0.00000 -0.00000 0.00001 0.00001 1.95068 A50 2.09834 -0.00000 -0.00001 -0.00001 -0.00001 2.09832 A51 2.23416 -0.00000 0.00001 -0.00001 0.00001 2.23416 A52 1.99521 -0.00000 0.00000 -0.00001 -0.00001 1.99520 A53 2.10023 0.00000 -0.00001 0.00001 -0.00000 2.10023 A54 2.18770 0.00000 0.00001 0.00000 0.00001 2.18771 A55 2.12243 -0.00000 0.00001 0.00000 0.00001 2.12244 A56 2.08019 -0.00000 -0.00000 -0.00001 -0.00001 2.08018 A57 2.08056 0.00000 -0.00001 0.00001 0.00000 2.08056 A58 2.10489 -0.00000 0.00000 -0.00001 -0.00000 2.10489 A59 2.10962 0.00000 0.00000 0.00001 0.00001 2.10963 A60 2.06867 0.00000 -0.00001 -0.00000 -0.00001 2.06866 A61 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09886 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A63 2.09502 0.00000 -0.00000 0.00001 0.00000 2.09502 A64 2.09719 0.00000 -0.00000 0.00001 0.00000 2.09719 A65 2.09241 -0.00000 0.00000 -0.00001 -0.00001 2.09241 A66 2.09358 0.00000 0.00000 0.00000 0.00000 2.09359 A67 2.08835 -0.00000 0.00000 -0.00001 -0.00001 2.08834 A68 2.09447 0.00000 -0.00000 0.00001 0.00000 2.09447 A69 2.10037 0.00000 -0.00000 0.00000 0.00000 2.10037 A70 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 0.00000 -0.00000 -0.00000 -0.00000 2.07967 A72 2.09744 -0.00000 -0.00000 0.00000 -0.00000 2.09744 A73 3.14192 0.00000 -0.00000 0.00000 0.00000 3.14192 A74 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00691 0.00001 0.00009 0.00007 0.00016 -0.00675 D2 3.08051 0.00000 0.00006 -0.00000 0.00006 3.08057 D3 0.00194 -0.00001 -0.00008 -0.00008 -0.00016 0.00178 D4 3.13671 -0.00000 0.00000 0.00001 0.00001 3.13672 D5 -2.88369 -0.00000 0.00005 -0.00026 -0.00021 -2.88390 D6 -0.78106 -0.00000 0.00005 -0.00025 -0.00020 -0.78126 D7 1.29914 0.00000 0.00001 -0.00025 -0.00024 1.29890 D8 0.00194 0.00001 0.00008 0.00009 0.00017 0.00211 D9 3.13605 0.00000 0.00001 0.00001 0.00001 3.13606 D10 -0.00430 -0.00001 -0.00006 -0.00007 -0.00013 -0.00443 D11 3.13912 -0.00000 -0.00002 -0.00002 -0.00004 3.13908 D12 -0.00381 0.00000 0.00002 0.00002 0.00004 -0.00377 D13 -3.11438 0.00000 0.00002 -0.00003 -0.00000 -3.11438 D14 0.00114 -0.00001 -0.00006 -0.00007 -0.00013 0.00101 D15 -3.13311 0.00000 0.00001 0.00001 0.00002 -3.13309 D16 0.00538 0.00000 0.00003 0.00004 0.00006 0.00544 D17 -3.13794 -0.00000 -0.00001 -0.00001 -0.00002 -3.13797 D18 3.11271 0.00001 0.00003 0.00008 0.00011 3.11282 D19 -0.03061 -0.00000 -0.00001 0.00004 0.00002 -0.03059 D20 1.78156 -0.00000 0.00001 -0.00001 -0.00000 1.78156 D21 -0.33482 -0.00000 0.00001 -0.00001 0.00001 -0.33481 D22 -2.41199 0.00000 0.00001 -0.00000 0.00001 -2.41198 D23 -1.32238 -0.00000 0.00001 -0.00006 -0.00005 -1.32243 D24 2.84442 -0.00000 0.00002 -0.00006 -0.00004 2.84438 D25 0.76725 0.00000 0.00001 -0.00005 -0.00004 0.76721 D26 0.01013 -0.00000 -0.00007 -0.00005 -0.00012 0.01001 D27 -3.07963 -0.00000 -0.00005 0.00002 -0.00002 -3.07966 D28 -0.00878 -0.00000 0.00001 -0.00001 -0.00000 -0.00879 D29 -3.14099 0.00000 0.00002 0.00001 0.00003 -3.14095 D30 1.14112 -0.00000 0.00002 0.00009 0.00011 1.14123 D31 -0.97599 0.00000 0.00002 0.00010 0.00012 -0.97587 D32 -3.02515 0.00000 0.00005 0.00008 0.00013 -3.02502 D33 -3.05046 -0.00000 0.00002 0.00007 0.00009 -3.05036 D34 1.11561 0.00000 0.00002 0.00008 0.00011 1.11572 D35 -0.93354 0.00000 0.00005 0.00006 0.00012 -0.93342 D36 -0.96177 -0.00000 0.00002 0.00006 0.00008 -0.96169 D37 -3.07889 0.00000 0.00003 0.00007 0.00010 -3.07879 D38 1.15515 0.00000 0.00006 0.00005 0.00011 1.15525 D39 -0.04200 0.00000 0.00003 0.00007 0.00010 -0.04190 D40 -3.12981 0.00000 0.00003 0.00008 0.00011 -3.12970 D41 2.00271 0.00000 0.00004 0.00004 0.00008 2.00280 D42 -1.08509 0.00000 0.00004 0.00005 0.00009 -1.08500 D43 -2.18300 -0.00000 0.00004 0.00007 0.00011 -2.18289 D44 1.01238 -0.00000 0.00004 0.00008 0.00011 1.01249 D45 0.11122 0.00001 -0.00005 0.00027 0.00023 0.11145 D46 -3.02645 0.00000 -0.00002 0.00021 0.00019 -3.02626 D47 -1.93257 0.00000 -0.00008 0.00031 0.00023 -1.93234 D48 1.21294 0.00000 -0.00005 0.00024 0.00019 1.21314 D49 2.25166 0.00000 -0.00007 0.00027 0.00020 2.25186 D50 -0.88601 0.00000 -0.00004 0.00021 0.00017 -0.88584 D51 -3.11148 -0.00000 0.00000 0.00002 0.00002 -3.11146 D52 -0.02716 0.00000 -0.00002 0.00008 0.00007 -0.02710 D53 -0.02151 -0.00000 0.00000 0.00001 0.00002 -0.02149 D54 3.06281 0.00000 -0.00002 0.00007 0.00006 3.06287 D55 0.05270 -0.00000 -0.00003 -0.00002 -0.00005 0.05265 D56 -3.12653 0.00000 0.00001 -0.00004 -0.00003 -3.12656 D57 -3.03609 -0.00000 -0.00003 -0.00001 -0.00005 -3.03613 D58 0.06786 0.00000 0.00001 -0.00003 -0.00003 0.06784 D59 3.13900 -0.00000 0.00001 -0.00001 0.00000 3.13900 D60 -0.05197 -0.00000 -0.00001 0.00001 -0.00000 -0.05197 D61 0.05248 -0.00000 0.00003 -0.00006 -0.00003 0.05244 D62 -3.13849 -0.00000 0.00001 -0.00005 -0.00004 -3.13853 D63 -3.10968 0.00000 -0.00001 0.00001 -0.00000 -3.10968 D64 0.08276 0.00000 -0.00000 -0.00001 -0.00002 0.08274 D65 0.08201 0.00000 0.00001 -0.00001 0.00000 0.08201 D66 -3.00874 0.00000 0.00002 -0.00003 -0.00001 -3.00875 D67 -0.03614 -0.00000 -0.00000 -0.00001 -0.00001 -0.03615 D68 3.05214 0.00000 -0.00001 0.00001 -0.00000 3.05214 D69 3.06461 0.00000 0.00003 0.00001 0.00005 3.06466 D70 -0.03853 -0.00000 -0.00001 0.00003 0.00003 -0.03851 D71 0.07767 0.00000 0.00011 0.00000 0.00011 0.07778 D72 -3.12267 -0.00000 0.00008 -0.00008 -0.00000 -3.12267 D73 -3.06779 0.00000 0.00008 0.00007 0.00014 -3.06765 D74 0.01505 -0.00000 0.00005 -0.00002 0.00003 0.01509 D75 0.00341 0.00001 0.00006 0.00007 0.00013 0.00355 D76 3.13507 0.00000 0.00005 0.00004 0.00009 3.13517 D77 -3.13070 -0.00000 -0.00003 -0.00003 -0.00006 -3.13076 D78 0.00095 -0.00000 -0.00004 -0.00005 -0.00009 0.00086 D79 -3.08390 -0.00000 -0.00040 -0.00002 -0.00042 -3.08432 D80 0.05800 -0.00000 -0.00038 -0.00003 -0.00041 0.05759 D81 0.06818 0.00000 -0.00039 0.00001 -0.00038 0.06780 D82 -3.07310 0.00000 -0.00037 -0.00000 -0.00037 -3.07347 D83 -3.13885 -0.00000 0.00001 -0.00002 -0.00001 -3.13886 D84 0.00768 -0.00000 -0.00002 -0.00003 -0.00005 0.00764 D85 0.00243 -0.00000 -0.00001 -0.00001 -0.00002 0.00241 D86 -3.13422 -0.00000 -0.00004 -0.00002 -0.00006 -3.13428 D87 3.13908 0.00000 -0.00001 0.00002 0.00001 3.13909 D88 -0.00123 0.00000 -0.00001 0.00001 0.00000 -0.00122 D89 -0.00221 0.00000 0.00001 0.00001 0.00002 -0.00219 D90 3.14067 0.00000 0.00001 0.00001 0.00001 3.14068 D91 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00081 D92 -3.14088 0.00000 -0.00000 0.00000 -0.00000 -3.14089 D93 3.13595 0.00000 0.00003 0.00001 0.00004 3.13599 D94 -0.00411 0.00000 0.00002 0.00001 0.00003 -0.00408 D95 -0.00105 0.00000 0.00000 0.00001 0.00001 -0.00105 D96 3.14096 0.00000 -0.00001 0.00001 0.00001 3.14097 D97 3.13901 0.00000 0.00001 0.00001 0.00002 3.13904 D98 -0.00216 0.00000 0.00000 0.00001 0.00002 -0.00214 D99 0.00128 -0.00000 -0.00000 -0.00001 -0.00001 0.00127 D100 -3.14100 -0.00000 0.00000 -0.00001 -0.00001 -3.14101 D101 -3.14074 -0.00000 0.00000 -0.00001 -0.00001 -3.14074 D102 0.00017 -0.00000 0.00001 -0.00001 -0.00000 0.00016 D103 0.00037 0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14066 0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14053 0.00000 -0.00001 0.00000 -0.00001 -3.14054 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001100 0.000006 NO RMS Displacement 0.000233 0.000004 NO Predicted change in Energy=-1.467144D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190578 5.354362 7.722142 2 9 0 -0.344950 7.429631 1.436173 3 9 0 2.935044 10.161025 4.812020 4 8 0 2.705544 5.928603 5.037294 5 1 0 1.759282 5.737332 4.980393 6 7 0 5.192781 6.072181 1.651007 7 7 0 4.919169 8.139268 2.530448 8 7 0 4.746328 7.191313 3.479452 9 7 0 1.871122 7.726956 8.747141 10 7 0 -0.084994 9.145182 15.957222 11 6 0 5.184659 7.417531 1.456482 12 6 0 4.908908 5.969215 2.937062 13 6 0 4.398894 7.547549 4.832755 14 6 0 2.894026 7.320958 5.129341 15 6 0 2.003001 8.103123 4.109554 16 6 0 1.188152 7.401969 3.214722 17 6 0 0.434454 8.117435 2.295640 18 6 0 0.419375 9.513533 2.278790 19 6 0 1.253613 10.206602 3.141214 20 6 0 2.035280 9.495627 4.013007 21 6 0 2.541041 7.843473 6.467275 22 6 0 2.191385 7.122008 7.591825 23 6 0 1.766211 5.502463 9.344056 24 6 0 1.638576 6.849350 9.728909 25 6 0 1.271551 7.319114 11.073966 26 6 0 1.088185 6.426613 12.139205 27 6 0 0.739276 6.891853 13.397514 28 6 0 0.569178 8.267261 13.607044 29 6 0 0.752339 9.169211 12.548768 30 6 0 1.100648 8.693493 11.295441 31 6 0 0.208538 8.751257 14.903297 32 1 0 5.386214 7.880005 0.499481 33 1 0 4.813311 5.058715 3.510477 34 1 0 1.162437 6.319378 3.177541 35 1 0 -0.288687 10.011695 1.616134 36 1 0 2.550929 8.921334 6.592932 37 1 0 1.620119 4.619393 9.951542 38 1 0 1.219983 5.359290 11.999882 39 1 0 0.599482 6.196508 14.217718 40 1 0 0.620602 10.232963 12.713851 41 1 0 1.243499 9.383064 10.471221 42 1 0 4.653933 8.595575 4.973648 43 1 0 4.975983 6.932588 5.527414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088656 0.000000 3 F 5.668073 5.441986 0.000000 4 O 2.793448 4.952441 4.244622 0.000000 5 H 2.801762 4.455689 4.580375 0.967076 0.000000 6 N 6.810813 5.705725 5.639860 4.204034 4.794357 7 N 6.492657 5.423281 3.637283 4.008922 4.664378 8 N 5.282675 5.491166 3.725007 2.861137 3.645453 9 N 2.604203 7.645236 4.747821 4.206340 4.261397 10 N 9.346929 14.624347 11.591725 11.720849 11.640685 11 C 7.244286 5.529660 4.883356 4.602731 5.193672 12 C 5.537540 5.655839 4.998288 3.044247 3.761532 13 C 4.246797 5.835643 2.995588 2.351649 3.204097 14 C 3.329408 4.913478 2.858034 1.408066 1.953894 15 C 4.543310 3.621247 2.365824 2.466335 2.532732 16 C 5.051177 2.348277 3.635297 2.791963 2.492950 17 C 6.337623 1.348788 4.094066 4.179175 3.824652 18 C 7.075729 2.374204 3.628373 5.068297 4.832567 19 C 6.738474 3.629619 2.370840 4.899439 4.859286 20 C 5.561643 4.071107 1.375046 3.771217 3.890603 21 C 2.809482 5.814825 2.875092 2.395545 2.694030 22 C 1.772443 6.664809 4.185208 2.866043 2.987242 23 C 1.683041 8.408662 6.603615 4.428560 4.369985 24 C 2.562578 8.546378 6.068264 4.898719 4.878479 25 C 3.992441 9.773042 7.075001 6.358559 6.314392 26 C 4.677118 10.845036 8.428782 7.300753 7.223161 27 C 6.056402 12.022414 9.445613 8.642184 8.556942 28 C 6.763578 12.233861 9.302479 9.136411 9.068407 29 C 6.318063 11.301325 8.099702 8.410636 8.370904 30 C 5.010609 10.044514 6.895898 7.027426 7.003750 31 C 8.187574 13.543133 10.547756 10.561270 10.485827 32 H 8.292032 5.824644 5.459788 5.620117 6.150144 33 H 4.970338 6.044141 5.590659 2.744186 3.456627 34 H 4.758333 2.556803 4.535627 2.447972 1.986272 35 H 8.069749 2.588939 4.541853 6.110761 5.812280 36 H 3.758757 6.099463 2.203639 3.376441 3.655798 37 H 2.415746 9.179893 7.671597 5.200193 5.097202 38 H 4.386472 10.877834 8.812688 7.142033 7.050318 39 H 6.740423 12.875575 10.470883 9.422709 9.321166 40 H 7.154211 11.660917 8.234121 9.044558 9.017409 41 H 4.968383 9.379294 5.957610 6.602912 6.611096 42 H 4.912005 6.233939 2.330523 3.303485 4.067998 43 H 3.881508 6.730352 3.885876 2.530434 3.474916 6 7 8 9 10 6 N 0.000000 7 N 2.262991 0.000000 8 N 2.189746 1.352444 0.000000 9 N 8.007922 6.935984 6.025136 0.000000 10 N 15.555257 14.364253 13.522352 7.604145 0.000000 11 C 1.359364 1.320906 2.082239 8.014298 15.524995 12 C 1.321031 2.207844 1.346901 6.787843 14.302111 13 C 3.595898 2.433400 1.441888 4.663071 12.100060 14 C 4.352301 3.394861 2.483940 3.781487 11.377406 15 C 4.510418 3.316462 2.958761 4.654687 12.075299 16 C 4.500066 3.864238 3.574224 5.583881 12.924047 17 C 5.219224 4.490912 4.566331 6.621054 13.710029 18 C 5.917974 4.711696 5.055375 6.865784 13.692683 19 C 5.901796 4.252436 4.626601 6.160875 12.929367 20 C 5.221958 3.514898 3.597823 5.056399 12.136005 21 C 5.776300 4.608861 3.770370 2.379108 9.932250 22 C 6.738236 5.838935 4.841915 1.342865 8.902528 23 C 8.440910 7.957333 6.791678 2.305577 7.773694 24 C 8.859394 8.015237 6.987902 1.337213 6.858091 25 C 10.282172 9.325743 8.352667 2.437199 5.387107 26 C 11.268346 10.485125 9.431759 3.716178 4.831586 27 C 12.589122 11.709854 10.701126 4.858440 3.508420 28 C 13.005495 11.900832 11.007923 5.060202 2.592686 29 C 12.168414 10.899082 10.105272 4.217125 3.509880 30 C 10.799626 9.576710 8.754268 2.832253 4.831353 31 C 14.409834 13.253376 12.390690 6.458454 1.162796 32 H 2.152128 2.100042 3.124737 8.966783 16.446171 33 H 2.151451 3.234420 2.133875 6.572567 13.986209 34 H 4.316838 4.224189 3.700770 5.788260 13.147680 35 H 6.750369 5.609253 6.064478 7.793335 14.368686 36 H 6.286468 4.766966 4.184078 2.555248 9.730782 37 H 9.152780 8.851322 7.633865 3.342235 7.710925 38 H 11.108130 10.539566 9.401550 4.075555 5.629963 39 H 13.380436 12.610563 11.554060 5.821215 3.491283 40 H 12.672942 11.250020 10.561599 4.855787 3.492934 41 H 10.215427 8.838182 8.121479 2.471651 5.649573 42 H 4.206878 2.499559 2.052587 4.768415 11.974906 43 H 3.976661 3.231271 2.076976 4.542887 11.802116 11 12 13 14 15 11 C 0.000000 12 C 2.089444 0.000000 13 C 3.468941 2.518909 0.000000 14 C 4.329690 3.270022 1.550462 0.000000 15 C 4.199020 3.791121 2.563588 1.563865 0.000000 16 C 4.366202 3.996737 3.598345 2.565606 1.398685 17 C 4.874270 5.004700 4.741150 3.835848 2.398088 18 C 5.270422 5.757727 5.120976 4.365424 2.801575 19 C 5.105915 5.599849 4.452490 3.869179 2.433904 20 C 4.557729 4.674504 3.170752 2.590914 1.396220 21 C 5.681390 4.645648 2.492157 1.479084 2.432232 22 C 6.832968 5.511867 3.559023 2.568485 3.622746 23 C 8.807219 7.151502 5.609388 4.726809 5.849745 24 C 9.018347 7.589394 5.663847 4.791096 5.769048 25 C 10.383550 9.014533 6.984639 6.162062 7.046470 26 C 11.484057 9.974295 8.099475 7.293772 8.253658 27 C 12.752491 11.298591 9.336908 8.555102 9.451475 28 C 13.025393 11.745756 9.600670 8.841486 9.606515 29 C 12.072806 10.949974 8.687002 7.940451 8.597734 30 C 10.729042 9.580555 7.345606 6.566647 7.266344 31 C 14.399911 13.153859 10.973779 10.236592 10.961071 32 H 1.081831 3.133807 4.456747 5.287640 4.952630 33 H 3.149731 1.080256 2.848588 3.379662 4.186306 34 H 4.510682 3.770476 3.837029 2.794832 2.181042 35 H 6.059100 6.715765 6.196134 5.450904 3.887367 36 H 5.964987 5.257420 2.898359 2.195682 2.671490 37 H 9.628165 7.863910 6.519023 5.672294 6.812621 38 H 11.450690 9.803820 8.140127 7.338590 8.390413 39 H 13.614840 12.077914 10.214616 9.440758 10.381716 40 H 12.469388 11.495857 9.143228 8.436411 8.971130 41 H 10.033025 9.047273 6.716989 5.959212 6.533445 42 H 3.746988 3.333237 1.087776 2.178569 2.831362 43 H 4.105022 2.764509 1.092594 2.154957 3.495584 16 17 18 19 20 16 C 0.000000 17 C 1.387323 0.000000 18 C 2.434274 1.396281 0.000000 19 C 2.806360 2.398048 1.385666 0.000000 20 C 2.395473 2.722390 2.370438 1.369859 0.000000 21 C 3.550258 4.681378 4.983369 4.278379 3.001472 22 C 4.499320 5.668091 6.089971 5.495641 4.297251 23 C 6.442904 7.634908 8.235329 7.801726 6.666171 24 C 6.553083 7.636192 8.005535 7.403855 6.311235 25 C 7.860123 8.854211 9.104768 8.441947 7.428165 26 C 8.978179 10.009096 10.353944 9.761123 8.737901 27 C 10.205438 11.173476 11.428104 10.790913 9.824878 28 C 10.446637 11.313199 11.397587 10.665979 9.782836 29 C 9.509863 10.311834 10.281142 9.477844 8.637806 30 C 8.183746 9.042791 9.079460 8.294836 7.385851 31 C 11.806905 12.625600 12.649257 11.897765 11.067496 32 H 5.022428 5.272807 5.523029 5.428647 5.117017 33 H 4.326671 5.477772 6.377235 6.269653 5.258915 34 H 1.083534 2.130896 3.400371 3.888463 3.398296 35 H 3.398119 2.138430 1.090243 2.177739 3.378188 36 H 3.946889 4.857204 4.848302 3.905035 2.692901 37 H 7.301648 8.500290 9.179625 8.816564 7.695207 38 H 9.019567 10.119127 10.601809 10.098196 9.031288 39 H 11.084475 12.076967 12.392461 11.798206 10.820435 40 H 9.928247 10.632461 10.461767 9.593580 8.845884 41 H 7.522272 8.312430 8.234812 7.376132 6.507543 42 H 4.065730 5.020394 5.102586 4.185141 2.930916 43 H 4.462794 5.698571 6.162590 5.501742 4.184535 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 3.789005 2.423637 0.000000 24 C 3.527178 2.224201 1.406594 0.000000 25 C 4.807095 3.606973 2.556854 1.471246 0.000000 26 C 6.024041 4.730675 3.021031 2.508219 1.401754 27 C 7.223583 5.988958 4.406305 3.777461 2.421723 28 C 7.419174 6.334511 5.220160 4.265445 2.794422 29 C 6.476233 5.552763 4.974250 3.757496 2.422288 30 C 5.109643 4.168458 3.799152 2.478761 1.402561 31 C 8.799495 7.748791 6.624664 5.695309 4.224311 32 H 6.611423 7.815551 9.848028 10.014459 11.360669 33 H 4.654110 5.271534 6.596391 7.207927 8.652158 34 H 3.878887 4.603135 6.249624 6.589993 7.960208 35 H 6.020142 7.085897 9.180227 8.918065 9.956652 36 H 1.085206 2.089171 4.457931 3.867798 4.927838 37 H 4.835588 3.486788 1.081755 2.241119 2.944458 38 H 6.206940 4.845799 2.715193 2.748239 2.168154 39 H 8.157911 6.877002 5.059203 4.653528 3.405157 40 H 6.958266 6.195204 5.919930 4.625472 3.406387 41 H 4.481690 3.781770 4.074653 2.669611 2.150343 42 H 2.694604 3.884635 6.083317 5.895268 7.091103 43 H 2.764416 3.471550 5.187934 5.366356 6.681053 26 27 28 29 30 26 C 0.000000 27 C 1.386193 0.000000 28 C 2.410790 1.401635 0.000000 29 C 2.793274 2.430411 1.402502 0.000000 30 C 2.418851 2.791990 2.409906 1.385083 0.000000 31 C 3.717251 2.450805 1.429890 2.452389 3.716964 32 H 12.492741 13.745172 13.970041 12.973827 11.643908 33 H 9.497507 10.849501 11.412629 10.727459 9.359548 34 H 8.962613 10.244738 10.626418 9.803552 8.458164 35 H 11.201947 12.230742 12.147466 11.014354 9.866959 36 H 6.254950 7.328248 7.317986 6.226424 4.926339 37 H 2.887017 4.220745 5.270116 5.310318 4.321367 38 H 1.084417 2.129133 3.385678 3.877560 3.409896 39 H 2.147556 1.084334 2.159133 3.412583 3.876313 40 H 3.877778 3.412403 2.159728 1.084517 2.147627 41 H 3.398072 3.876024 3.396043 2.145500 1.084090 42 H 8.292415 9.443978 9.556597 8.540136 7.252619 43 H 7.686791 8.938111 9.299554 8.493589 7.168622 31 32 33 34 35 31 C 0.000000 32 H 15.330927 0.000000 33 H 12.831023 4.165812 0.000000 34 H 12.013214 5.239070 3.876725 0.000000 35 H 13.356071 6.164051 7.358732 4.263445 0.000000 36 H 8.635849 6.800982 5.435046 4.512536 5.832737 37 H 6.601874 10.684406 7.202555 6.999036 10.109376 38 H 4.578022 12.488824 9.223467 8.874615 11.477944 39 H 2.673873 14.626585 11.562696 11.055203 13.196379 40 H 2.675616 13.320598 11.360183 10.322352 11.137104 41 H 4.594956 10.902151 8.938429 7.911417 9.008626 42 H 10.880427 4.589821 3.830882 4.538460 6.140667 43 H 10.674421 5.132836 2.757880 4.521180 7.245396 36 37 38 39 40 36 H 0.000000 37 H 5.536549 0.000000 38 H 6.610196 2.214330 0.000000 39 H 8.328877 4.661464 2.450459 0.000000 40 H 6.550739 6.335737 4.962026 4.307555 0.000000 41 H 4.118701 4.806711 4.304430 4.960356 2.477845 42 H 2.674103 7.056449 8.463659 10.375303 8.880289 43 H 3.312300 6.015447 7.646937 9.757917 9.028106 41 42 43 41 H 0.000000 42 H 6.517247 0.000000 43 H 6.661644 1.782105 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148976 0.0583616 0.0551958 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6174519208 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000434 -0.000205 0.000114 Rot= 1.000000 0.000004 -0.000001 -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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2032 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2841 2596. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762664 A.U. after 6 cycles NFock= 6 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 -0.000006266 -0.000003866 0.000004140 2 9 -0.000000003 0.000000433 -0.000000845 3 9 0.000001473 -0.000000904 0.000003272 4 8 -0.000000804 -0.000011898 -0.000005686 5 1 -0.000001513 0.000001377 0.000003164 6 7 -0.000002817 -0.000002574 -0.000004839 7 7 -0.000002417 -0.000004838 -0.000006608 8 7 0.000000233 -0.000004422 0.000000990 9 7 0.000002062 -0.000001837 -0.000006910 10 7 0.000002829 0.000000182 0.000000639 11 6 0.000001127 0.000008789 -0.000000476 12 6 -0.000000995 0.000001449 0.000002120 13 6 -0.000004385 -0.000004700 0.000005756 14 6 -0.000012462 0.000027118 -0.000005627 15 6 0.000012152 -0.000022321 0.000010975 16 6 0.000000348 0.000007783 -0.000003870 17 6 -0.000004541 0.000004020 -0.000002038 18 6 -0.000000908 -0.000003927 0.000001619 19 6 0.000001877 0.000002365 0.000005957 20 6 -0.000002131 0.000006632 -0.000010800 21 6 0.000000900 -0.000007811 -0.000001909 22 6 0.000005159 0.000008597 0.000007283 23 6 0.000005648 0.000000577 -0.000009744 24 6 -0.000004385 0.000000092 0.000011635 25 6 0.000000993 0.000003312 -0.000001467 26 6 0.000002745 -0.000001350 -0.000005499 27 6 -0.000000038 0.000005171 0.000004673 28 6 0.000002914 -0.000003649 -0.000002767 29 6 0.000001084 0.000002100 0.000003113 30 6 0.000002896 -0.000004910 -0.000002480 31 6 0.000001574 0.000000952 0.000002739 32 1 -0.000001128 -0.000001624 -0.000002139 33 1 -0.000002337 0.000000121 0.000001730 34 1 -0.000002074 -0.000000493 0.000004333 35 1 -0.000002713 -0.000000008 -0.000000263 36 1 -0.000002815 0.000001250 -0.000000251 37 1 0.000000050 -0.000001297 0.000000309 38 1 0.000000437 -0.000000395 -0.000000102 39 1 0.000001442 -0.000000059 0.000000136 40 1 0.000002079 -0.000000311 0.000000515 41 1 0.000001296 0.000000714 -0.000000037 42 1 0.000002775 0.000000512 -0.000000842 43 1 0.000000636 -0.000000350 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027118 RMS 0.000005164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014730 RMS 0.000002173 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.39D-08 DEPred=-1.47D-08 R= 9.49D-01 Trust test= 9.49D-01 RLast= 1.21D-03 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00289 0.00496 0.00898 0.01134 Eigenvalues --- 0.01178 0.01488 0.01549 0.01710 0.01785 Eigenvalues --- 0.01806 0.01856 0.02014 0.02062 0.02064 Eigenvalues --- 0.02081 0.02127 0.02132 0.02164 0.02170 Eigenvalues --- 0.02171 0.02196 0.02200 0.02206 0.02261 Eigenvalues --- 0.02291 0.02337 0.02375 0.02459 0.02485 Eigenvalues --- 0.02517 0.02605 0.03819 0.04586 0.04768 Eigenvalues --- 0.05504 0.06530 0.06623 0.07208 0.07467 Eigenvalues --- 0.08012 0.08463 0.09483 0.11723 0.12839 Eigenvalues --- 0.15298 0.15834 0.15935 0.15970 0.16001 Eigenvalues --- 0.16003 0.16005 0.16012 0.16024 0.16079 Eigenvalues --- 0.16451 0.17887 0.20040 0.21420 0.22042 Eigenvalues --- 0.22349 0.22997 0.23483 0.23612 0.23807 Eigenvalues --- 0.23847 0.23976 0.24254 0.24883 0.24967 Eigenvalues --- 0.25030 0.25079 0.25414 0.25849 0.26521 Eigenvalues --- 0.27469 0.28224 0.31633 0.32688 0.34309 Eigenvalues --- 0.34529 0.34735 0.34965 0.35213 0.35316 Eigenvalues --- 0.35359 0.35389 0.35443 0.35528 0.35743 Eigenvalues --- 0.35826 0.35894 0.36503 0.37118 0.39038 Eigenvalues --- 0.39965 0.40246 0.41293 0.41678 0.42363 Eigenvalues --- 0.43209 0.44313 0.45178 0.45495 0.46344 Eigenvalues --- 0.46507 0.46621 0.46963 0.47085 0.48876 Eigenvalues --- 0.49246 0.50034 0.51402 0.52089 0.52377 Eigenvalues --- 0.53660 0.54405 0.54654 0.55888 0.56921 Eigenvalues --- 0.60068 0.65578 1.26651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.21091564D-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: 1.47066 -0.64192 0.17127 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00047793 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34943 0.00000 0.00001 0.00002 0.00003 3.34947 R2 3.18049 -0.00001 -0.00001 -0.00001 -0.00002 3.18046 R3 2.54884 0.00000 0.00000 -0.00000 -0.00000 2.54884 R4 2.59846 0.00000 0.00001 0.00002 0.00003 2.59849 R5 1.82751 0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66086 0.00001 0.00001 0.00004 0.00005 2.66091 R7 2.56883 0.00000 0.00000 0.00001 0.00001 2.56884 R8 2.49639 0.00001 -0.00000 -0.00000 -0.00000 2.49639 R9 2.55575 0.00000 0.00000 0.00000 0.00001 2.55575 R10 2.49615 -0.00000 -0.00000 -0.00001 -0.00001 2.49614 R11 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R12 2.72477 0.00000 -0.00000 0.00000 0.00000 2.72478 R13 2.53765 -0.00000 0.00000 -0.00001 -0.00001 2.53764 R14 2.52697 0.00000 -0.00000 0.00001 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04436 0.00000 0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92995 0.00000 0.00000 -0.00000 -0.00000 2.92995 R19 2.05560 0.00000 0.00000 0.00000 0.00000 2.05560 R20 2.06470 0.00000 -0.00000 -0.00000 -0.00000 2.06470 R21 2.95528 -0.00001 -0.00002 -0.00005 -0.00007 2.95520 R22 2.79506 -0.00000 0.00001 0.00000 0.00001 2.79508 R23 2.64313 -0.00000 -0.00000 -0.00001 -0.00001 2.64312 R24 2.63847 0.00001 0.00000 0.00001 0.00002 2.63849 R25 2.62166 0.00000 0.00000 0.00000 0.00000 2.62166 R26 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63859 -0.00000 -0.00000 0.00000 0.00000 2.63859 R28 2.61853 0.00000 0.00001 0.00001 0.00001 2.61854 R29 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R30 2.58866 -0.00000 -0.00000 -0.00001 -0.00002 2.58864 R31 2.60986 -0.00000 -0.00000 -0.00001 -0.00001 2.60986 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R34 2.04422 0.00000 -0.00000 0.00000 0.00000 2.04422 R35 2.78025 -0.00000 -0.00000 -0.00000 -0.00001 2.78024 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65046 -0.00000 -0.00000 -0.00000 -0.00000 2.65045 R38 2.61952 0.00000 0.00000 0.00001 0.00001 2.61953 R39 2.04925 0.00000 0.00000 -0.00000 0.00000 2.04925 R40 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 0.00000 0.00000 2.65035 R43 2.70210 0.00000 -0.00000 -0.00000 -0.00000 2.70210 R44 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55401 -0.00000 -0.00000 -0.00001 -0.00001 1.55400 A2 1.90752 -0.00000 -0.00000 -0.00001 -0.00001 1.90751 A3 1.78766 0.00000 0.00000 -0.00001 -0.00000 1.78766 A4 1.78567 0.00000 0.00000 0.00000 0.00001 1.78567 A5 1.91556 -0.00000 -0.00000 -0.00000 -0.00001 1.91556 A6 2.11322 0.00000 -0.00000 0.00000 -0.00000 2.11321 A7 2.25391 -0.00000 0.00000 0.00000 0.00001 2.25391 A8 1.95786 0.00000 -0.00000 0.00000 0.00000 1.95786 A9 2.01044 -0.00000 -0.00000 0.00000 -0.00000 2.01044 A10 2.15144 -0.00000 -0.00000 -0.00001 -0.00001 2.15143 A11 2.12128 0.00000 0.00000 0.00001 0.00001 2.12129 A12 1.92543 0.00000 0.00000 0.00001 0.00001 1.92544 A13 2.21614 0.00000 0.00001 0.00001 0.00002 2.21616 A14 2.14161 -0.00000 -0.00001 -0.00002 -0.00002 2.14159 A15 1.95768 -0.00000 -0.00000 0.00000 -0.00000 1.95768 A16 1.87875 -0.00000 -0.00000 -0.00000 -0.00001 1.87874 A17 1.90752 0.00000 0.00001 0.00000 0.00001 1.90753 A18 1.92154 0.00000 -0.00000 0.00002 0.00002 1.92155 A19 1.88470 0.00000 0.00000 -0.00001 -0.00000 1.88470 A20 1.91356 -0.00000 -0.00000 -0.00001 -0.00001 1.91355 A21 1.83582 0.00000 -0.00000 -0.00003 -0.00003 1.83578 A22 1.95592 -0.00000 -0.00001 -0.00000 -0.00001 1.95591 A23 1.95683 -0.00000 0.00001 -0.00003 -0.00002 1.95681 A24 1.93389 0.00000 -0.00000 0.00002 0.00002 1.93391 A25 1.93161 -0.00000 -0.00002 -0.00000 -0.00002 1.93159 A26 1.85168 0.00000 0.00002 0.00004 0.00007 1.85174 A27 2.09254 0.00000 0.00001 0.00002 0.00003 2.09257 A28 2.13027 -0.00000 -0.00000 0.00000 -0.00000 2.13026 A29 2.05917 -0.00000 -0.00001 -0.00002 -0.00002 2.05915 A30 2.07352 0.00000 0.00000 0.00001 0.00001 2.07353 A31 2.13724 -0.00000 -0.00001 -0.00003 -0.00004 2.13720 A32 2.07104 0.00000 0.00001 0.00002 0.00003 2.07108 A33 2.06360 0.00000 -0.00000 0.00000 0.00000 2.06360 A34 2.08972 0.00000 0.00000 0.00001 0.00001 2.08973 A35 2.12882 -0.00000 -0.00000 -0.00001 -0.00001 2.12881 A36 2.07841 0.00000 0.00001 0.00000 0.00001 2.07842 A37 2.06147 -0.00000 -0.00001 -0.00002 -0.00002 2.06144 A38 2.14213 0.00000 0.00000 0.00001 0.00001 2.14214 A39 2.07150 -0.00000 -0.00001 -0.00001 -0.00002 2.07147 A40 2.04606 -0.00000 -0.00001 -0.00001 -0.00003 2.04603 A41 2.08522 0.00000 0.00000 0.00000 0.00000 2.08523 A42 2.15130 0.00000 0.00001 0.00002 0.00003 2.15133 A43 2.22992 0.00000 0.00001 -0.00001 0.00000 2.22993 A44 2.04142 -0.00000 -0.00001 -0.00000 -0.00001 2.04141 A45 2.01184 -0.00000 -0.00000 0.00001 0.00001 2.01184 A46 1.96699 0.00000 -0.00000 -0.00000 -0.00000 1.96698 A47 2.19070 -0.00000 -0.00000 -0.00002 -0.00002 2.19069 A48 2.12419 0.00000 -0.00000 0.00002 0.00002 2.12421 A49 1.95068 0.00000 0.00000 0.00001 0.00002 1.95069 A50 2.09832 -0.00000 0.00001 -0.00001 0.00000 2.09833 A51 2.23416 -0.00000 -0.00001 -0.00001 -0.00002 2.23415 A52 1.99520 -0.00000 0.00000 -0.00001 -0.00001 1.99519 A53 2.10023 -0.00000 0.00001 0.00000 0.00001 2.10025 A54 2.18771 0.00000 -0.00001 0.00001 -0.00001 2.18770 A55 2.12244 -0.00000 -0.00001 -0.00000 -0.00001 2.12243 A56 2.08018 0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08056 0.00000 0.00001 0.00000 0.00001 2.08057 A58 2.10489 -0.00000 -0.00000 -0.00000 -0.00001 2.10488 A59 2.10963 0.00000 -0.00000 0.00000 -0.00000 2.10963 A60 2.06866 0.00000 0.00001 0.00000 0.00001 2.06867 A61 2.08931 0.00000 -0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A63 2.09502 0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09719 0.00000 0.00000 0.00000 0.00001 2.09720 A65 2.09241 -0.00000 -0.00000 -0.00000 -0.00001 2.09240 A66 2.09359 0.00000 -0.00000 0.00000 -0.00000 2.09359 A67 2.08834 -0.00000 -0.00000 -0.00000 -0.00001 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09448 A69 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 -0.00000 -0.00000 0.00000 -0.00000 2.10608 A71 2.07967 0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 -0.00000 0.00000 -0.00000 0.00000 2.09744 A73 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 0.00000 -0.00001 0.00001 0.00001 3.14132 D1 -0.00675 -0.00000 0.00011 -0.00016 -0.00005 -0.00679 D2 3.08057 -0.00000 0.00005 -0.00010 -0.00005 3.08052 D3 0.00178 0.00000 -0.00013 0.00015 0.00002 0.00180 D4 3.13672 0.00000 -0.00007 0.00006 -0.00001 3.13671 D5 -2.88390 -0.00000 -0.00005 -0.00018 -0.00023 -2.88414 D6 -0.78126 -0.00000 -0.00006 -0.00018 -0.00024 -0.78150 D7 1.29890 0.00000 -0.00003 -0.00015 -0.00018 1.29873 D8 0.00211 -0.00000 0.00011 -0.00013 -0.00001 0.00209 D9 3.13606 0.00000 0.00001 -0.00000 0.00000 3.13606 D10 -0.00443 0.00000 -0.00009 0.00010 0.00001 -0.00442 D11 3.13908 0.00000 -0.00003 0.00003 0.00000 3.13908 D12 -0.00377 -0.00000 0.00002 -0.00003 -0.00001 -0.00378 D13 -3.11438 -0.00000 0.00001 -0.00004 -0.00003 -3.11441 D14 0.00101 0.00000 -0.00009 0.00010 0.00001 0.00103 D15 -3.13309 0.00000 0.00002 -0.00002 -0.00000 -3.13309 D16 0.00544 0.00000 0.00005 -0.00004 0.00000 0.00545 D17 -3.13797 0.00000 -0.00001 0.00002 0.00001 -3.13796 D18 3.11282 -0.00000 0.00006 -0.00003 0.00002 3.11284 D19 -0.03059 0.00000 -0.00000 0.00003 0.00003 -0.03056 D20 1.78156 -0.00000 -0.00002 0.00000 -0.00002 1.78155 D21 -0.33481 -0.00000 -0.00001 -0.00002 -0.00003 -0.33485 D22 -2.41198 0.00000 -0.00001 -0.00001 -0.00002 -2.41200 D23 -1.32243 0.00000 -0.00003 -0.00001 -0.00004 -1.32247 D24 2.84438 -0.00000 -0.00002 -0.00003 -0.00005 2.84433 D25 0.76721 0.00000 -0.00002 -0.00002 -0.00004 0.76717 D26 0.01001 0.00000 -0.00007 0.00012 0.00006 0.01007 D27 -3.07966 0.00000 -0.00000 0.00006 0.00006 -3.07960 D28 -0.00879 -0.00000 -0.00003 -0.00001 -0.00004 -0.00882 D29 -3.14095 -0.00000 0.00002 -0.00005 -0.00003 -3.14099 D30 1.14123 0.00000 0.00005 -0.00006 -0.00001 1.14122 D31 -0.97587 0.00000 0.00006 -0.00005 0.00002 -0.97586 D32 -3.02502 -0.00000 0.00005 -0.00011 -0.00006 -3.02508 D33 -3.05036 -0.00000 0.00004 -0.00005 -0.00001 -3.05037 D34 1.11572 0.00000 0.00005 -0.00004 0.00002 1.11574 D35 -0.93342 -0.00000 0.00004 -0.00010 -0.00006 -0.93349 D36 -0.96169 -0.00000 0.00004 -0.00005 -0.00001 -0.96170 D37 -3.07879 0.00000 0.00005 -0.00004 0.00001 -3.07878 D38 1.15525 -0.00000 0.00004 -0.00011 -0.00007 1.15518 D39 -0.04190 0.00000 0.00001 -0.00000 0.00001 -0.04189 D40 -3.12970 0.00000 0.00002 -0.00001 0.00001 -3.12969 D41 2.00280 0.00000 -0.00000 -0.00003 -0.00003 2.00277 D42 -1.08500 -0.00000 0.00001 -0.00004 -0.00003 -1.08503 D43 -2.18289 -0.00000 -0.00001 0.00001 -0.00001 -2.18290 D44 1.01249 -0.00000 -0.00001 -0.00000 -0.00001 1.01249 D45 0.11145 0.00000 0.00016 0.00010 0.00027 0.11171 D46 -3.02626 0.00000 0.00010 0.00007 0.00017 -3.02609 D47 -1.93234 0.00000 0.00017 0.00016 0.00034 -1.93201 D48 1.21314 0.00000 0.00012 0.00012 0.00024 1.21337 D49 2.25186 0.00000 0.00017 0.00011 0.00028 2.25215 D50 -0.88584 0.00000 0.00012 0.00007 0.00019 -0.88566 D51 -3.11146 -0.00000 0.00000 -0.00002 -0.00002 -3.11148 D52 -0.02710 0.00000 0.00002 0.00004 0.00006 -0.02704 D53 -0.02149 -0.00000 -0.00001 -0.00001 -0.00002 -0.02151 D54 3.06287 0.00000 0.00001 0.00004 0.00006 3.06293 D55 0.05265 -0.00000 -0.00003 -0.00002 -0.00005 0.05260 D56 -3.12656 0.00000 0.00000 0.00005 0.00005 -3.12651 D57 -3.03613 -0.00000 -0.00002 -0.00003 -0.00005 -3.03618 D58 0.06784 0.00000 0.00001 0.00004 0.00005 0.06789 D59 3.13900 -0.00000 -0.00001 -0.00000 -0.00001 3.13900 D60 -0.05197 -0.00000 0.00000 -0.00002 -0.00002 -0.05199 D61 0.05244 -0.00000 -0.00002 -0.00005 -0.00008 0.05236 D62 -3.13853 -0.00000 -0.00001 -0.00007 -0.00009 -3.13862 D63 -3.10968 0.00000 0.00001 0.00001 0.00002 -3.10967 D64 0.08274 0.00000 -0.00001 0.00001 -0.00000 0.08274 D65 0.08201 0.00000 -0.00000 0.00003 0.00003 0.08204 D66 -3.00875 0.00000 -0.00002 0.00002 0.00001 -3.00874 D67 -0.03615 0.00000 0.00000 -0.00000 0.00000 -0.03615 D68 3.05214 0.00000 0.00002 0.00000 0.00002 3.05216 D69 3.06466 0.00000 0.00002 0.00004 0.00006 3.06472 D70 -0.03851 -0.00000 -0.00000 -0.00004 -0.00004 -0.03855 D71 0.07778 -0.00000 -0.00002 -0.00014 -0.00016 0.07761 D72 -3.12267 -0.00000 -0.00009 -0.00007 -0.00016 -3.12284 D73 -3.06765 -0.00000 0.00004 -0.00011 -0.00007 -3.06771 D74 0.01509 -0.00000 -0.00003 -0.00004 -0.00007 0.01502 D75 0.00355 -0.00000 0.00012 -0.00012 0.00000 0.00355 D76 3.13517 -0.00000 0.00007 -0.00007 -0.00000 3.13516 D77 -3.13076 -0.00000 0.00006 -0.00002 0.00004 -3.13072 D78 0.00086 0.00000 0.00000 0.00003 0.00004 0.00090 D79 -3.08432 0.00000 0.00044 0.00003 0.00047 -3.08385 D80 0.05759 0.00000 0.00042 0.00002 0.00045 0.05804 D81 0.06780 -0.00000 0.00050 -0.00002 0.00048 0.06828 D82 -3.07347 -0.00000 0.00048 -0.00003 0.00045 -3.07302 D83 -3.13886 -0.00000 -0.00000 -0.00001 -0.00001 -3.13887 D84 0.00764 -0.00000 0.00003 -0.00001 0.00002 0.00765 D85 0.00241 -0.00000 0.00001 -0.00000 0.00001 0.00242 D86 -3.13428 -0.00000 0.00004 -0.00000 0.00004 -3.13424 D87 3.13909 0.00000 0.00000 0.00001 0.00001 3.13910 D88 -0.00122 0.00000 0.00001 0.00001 0.00002 -0.00121 D89 -0.00219 0.00000 -0.00001 -0.00000 -0.00001 -0.00220 D90 3.14068 0.00000 -0.00001 0.00000 -0.00001 3.14068 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00001 -0.00000 0.00001 -3.14088 D93 3.13599 0.00000 -0.00004 0.00000 -0.00004 3.13596 D94 -0.00408 0.00000 -0.00003 0.00000 -0.00002 -0.00411 D95 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00104 D96 3.14097 0.00000 0.00000 0.00001 0.00001 3.14098 D97 3.13904 0.00000 -0.00001 0.00000 -0.00001 3.13903 D98 -0.00214 0.00000 -0.00001 0.00001 -0.00000 -0.00214 D99 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14074 -0.00000 -0.00001 -0.00001 -0.00001 -3.14076 D102 0.00016 -0.00000 -0.00001 -0.00001 -0.00001 0.00015 D103 0.00036 0.00000 0.00001 0.00000 0.00001 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00001 0.00000 0.00001 -3.14053 D106 -0.00024 0.00000 0.00001 0.00000 0.00001 -0.00023 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002712 0.000006 NO RMS Displacement 0.000478 0.000004 NO Predicted change in Energy=-4.587848D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190321 5.354426 7.722071 2 9 0 -0.344655 7.429921 1.435589 3 9 0 2.934976 10.161064 4.811999 4 8 0 2.705116 5.928674 5.037209 5 1 0 1.758839 5.737473 4.980364 6 7 0 5.192943 6.071938 1.651362 7 7 0 4.919338 8.139071 2.530697 8 7 0 4.746255 7.191156 3.479701 9 7 0 1.870828 7.727011 8.747102 10 7 0 -0.084509 9.144989 15.957450 11 6 0 5.184970 7.417290 1.456801 12 6 0 4.908835 5.969032 2.937369 13 6 0 4.398633 7.547461 4.832939 14 6 0 2.893692 7.321040 5.129278 15 6 0 2.002917 8.103230 4.109350 16 6 0 1.188158 7.402150 3.214386 17 6 0 0.434655 8.117669 2.295183 18 6 0 0.419669 9.513769 2.278350 19 6 0 1.253828 10.206786 3.140901 20 6 0 2.035316 9.495738 4.012782 21 6 0 2.540589 7.843557 6.467188 22 6 0 2.191038 7.122091 7.591764 23 6 0 1.766137 5.502512 9.344022 24 6 0 1.638456 6.849389 9.728899 25 6 0 1.271553 7.319112 11.073998 26 6 0 1.088927 6.426621 12.139370 27 6 0 0.740134 6.891817 13.397732 28 6 0 0.569419 8.267160 13.607170 29 6 0 0.751845 9.169101 12.548756 30 6 0 1.100043 8.693429 11.295380 31 6 0 0.208910 8.751105 14.903477 32 1 0 5.386731 7.879716 0.499820 33 1 0 4.813056 5.058567 3.510809 34 1 0 1.162344 6.319560 3.177274 35 1 0 -0.288265 10.011965 1.615580 36 1 0 2.550380 8.921424 6.592808 37 1 0 1.620139 4.619439 9.951528 38 1 0 1.221246 5.359353 12.000117 39 1 0 0.600917 6.196484 14.218044 40 1 0 0.619625 10.232804 12.713769 41 1 0 1.242332 9.382986 10.471052 42 1 0 4.653779 8.595461 4.973848 43 1 0 4.975537 6.932458 5.527713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088980 0.000000 3 F 5.668051 5.441991 0.000000 4 O 2.793432 4.952425 4.244606 0.000000 5 H 2.801760 4.455839 4.580372 0.967073 0.000000 6 N 6.810586 5.705757 5.639947 4.204018 4.794496 7 N 6.492469 5.423262 3.637374 4.008895 4.664472 8 N 5.282431 5.491153 3.725064 2.861107 3.645523 9 N 2.604213 7.645577 4.747847 4.206347 4.261352 10 N 9.346907 14.625101 11.591841 11.720851 11.640684 11 C 7.244097 5.529680 4.883454 4.602713 5.193809 12 C 5.537277 5.655855 4.998349 3.044230 3.761639 13 C 4.246544 5.835631 2.995605 2.351637 3.204108 14 C 3.329396 4.913460 2.857990 1.408091 1.953907 15 C 4.543434 3.621249 2.365825 2.466313 2.532794 16 C 5.051408 2.348278 3.635291 2.791948 2.493091 17 C 6.337901 1.348786 4.094073 4.179162 3.824787 18 C 7.075976 2.374208 3.628380 5.068281 4.832667 19 C 6.738660 3.629631 2.370847 4.899435 4.859364 20 C 5.561773 4.071092 1.375062 3.771210 3.890657 21 C 2.809483 5.814870 2.875070 2.395556 2.693951 22 C 1.772461 6.665057 4.185199 2.866055 2.987201 23 C 1.683029 8.409142 6.603599 4.428537 4.369986 24 C 2.562582 8.546855 6.068283 4.898718 4.878466 25 C 3.992435 9.773605 7.075048 6.358557 6.314381 26 C 4.677092 10.845861 8.428779 7.300733 7.223231 27 C 6.056380 12.023278 9.445641 8.642173 8.557007 28 C 6.763559 12.234537 9.302567 9.136408 9.068397 29 C 6.318057 11.301749 8.099843 8.410647 8.370822 30 C 5.010606 10.044854 6.896025 7.027434 7.003650 31 C 8.187552 13.543854 10.547860 10.561270 10.485821 32 H 8.291866 5.824668 5.459903 5.620099 6.150291 33 H 4.970011 6.044158 5.590685 2.744156 3.456696 34 H 4.758509 2.556837 4.535604 2.447917 1.986395 35 H 8.070025 2.588925 4.541873 6.110740 5.812374 36 H 3.758770 6.099403 2.203611 3.376446 3.655689 37 H 2.415737 9.180438 7.671581 5.200173 5.097225 38 H 4.386434 10.878812 8.812624 7.141995 7.050455 39 H 6.740395 12.876592 10.470883 9.422691 9.321277 40 H 7.154208 11.661189 8.234316 9.044577 9.017281 41 H 4.968387 9.379370 5.957795 6.602928 6.610915 42 H 4.911789 6.233948 2.330577 3.303491 4.068024 43 H 3.881086 6.730334 3.885876 2.530413 3.474871 6 7 8 9 10 6 N 0.000000 7 N 2.262992 0.000000 8 N 2.189750 1.352447 0.000000 9 N 8.007824 6.935914 6.025009 0.000000 10 N 15.555041 14.364124 13.522128 7.604152 0.000000 11 C 1.359371 1.320902 2.082242 8.014234 15.524857 12 C 1.321030 2.207841 1.346901 6.787708 14.301842 13 C 3.595904 2.433404 1.441890 4.662908 12.099810 14 C 4.352323 3.394855 2.483941 3.781496 11.377424 15 C 4.510446 3.316465 2.958756 4.654860 12.075598 16 C 4.500091 3.864219 3.574208 5.584130 12.924505 17 C 5.219275 4.490914 4.566334 6.621363 13.710669 18 C 5.918063 4.711740 5.055406 6.866084 13.693354 19 C 5.901892 4.252500 4.626646 6.161124 12.929906 20 C 5.222003 3.514925 3.597841 5.056603 12.136382 21 C 5.776314 4.608876 3.770367 2.379111 9.932267 22 C 6.738147 5.838858 4.841793 1.342859 8.902524 23 C 8.440632 7.957105 6.791383 2.305574 7.773670 24 C 8.859199 8.015084 6.987681 1.337215 6.858078 25 C 10.281966 9.325592 8.352441 2.437203 5.387098 26 C 11.267966 10.484805 9.431353 3.716163 4.831585 27 C 12.588762 11.709563 10.700745 4.858435 3.508415 28 C 13.005281 11.900691 11.007696 5.060206 2.592686 29 C 12.168360 10.899104 10.105213 4.217146 3.509881 30 C 10.799590 9.576743 8.754229 2.832277 4.831352 31 C 14.409618 13.253242 12.390464 6.458460 1.162797 32 H 2.152130 2.100043 3.124743 8.966747 16.446085 33 H 2.151460 3.234412 2.133861 6.572371 13.985845 34 H 4.316880 4.224179 3.700751 5.788424 13.148026 35 H 6.750462 5.609304 6.064512 7.793670 14.369495 36 H 6.286542 4.767052 4.184153 2.555268 9.730834 37 H 9.152455 8.851059 7.633535 3.342228 7.710871 38 H 11.107605 10.539101 9.400993 4.075521 5.629966 39 H 13.379974 12.610174 11.553579 5.821202 3.491278 40 H 12.672998 11.250164 10.561662 4.855816 3.492938 41 H 10.215542 8.838379 8.121612 2.471692 5.649576 42 H 4.206873 2.499560 2.052584 4.768277 11.974676 43 H 3.976664 3.231281 2.076980 4.542577 11.801643 11 12 13 14 15 11 C 0.000000 12 C 2.089445 0.000000 13 C 3.468944 2.518914 0.000000 14 C 4.329701 3.270045 1.550462 0.000000 15 C 4.199046 3.791135 2.563574 1.563827 0.000000 16 C 4.366216 3.996749 3.598330 2.565587 1.398680 17 C 4.874312 5.004732 4.741146 3.835828 2.398095 18 C 5.270509 5.757785 5.120981 4.365392 2.801581 19 C 5.106012 5.599916 4.452505 3.869151 2.433922 20 C 4.557774 4.674535 3.170758 2.590885 1.396228 21 C 5.681411 4.645649 2.492142 1.479090 2.432266 22 C 6.832901 5.511747 3.558867 2.568489 3.622875 23 C 8.806989 7.151182 5.609076 4.726784 5.849922 24 C 9.018197 7.589156 5.663595 4.791094 5.769252 25 C 10.383398 9.014282 6.984382 6.162064 7.046705 26 C 11.483739 9.973861 8.099035 7.293733 8.253945 27 C 12.752197 11.298177 9.336497 8.555079 9.451782 28 C 13.025247 11.745492 9.600416 8.841495 9.606787 29 C 12.072817 10.949875 8.686922 7.940496 8.597955 30 C 10.729063 9.580479 7.345549 6.566691 7.266535 31 C 14.399769 13.153592 10.973527 10.236606 10.961358 32 H 1.081831 3.133806 4.456753 5.287650 4.952662 33 H 3.149737 1.080256 2.848573 3.379672 4.186300 34 H 4.510716 3.770493 3.836996 2.794790 2.181011 35 H 6.059195 6.715823 6.196143 5.450872 3.887374 36 H 5.965070 5.257487 2.898440 2.195681 2.671464 37 H 9.627895 7.863545 6.518688 5.672272 6.812808 38 H 11.450228 9.803236 8.139537 7.338509 8.390713 39 H 13.614449 12.077397 10.214107 9.440715 10.382050 40 H 12.469515 11.495872 9.143273 8.436483 8.971321 41 H 10.033199 9.047359 6.717121 5.959291 6.533568 42 H 3.746981 3.333231 1.087777 2.178581 2.831380 43 H 4.105027 2.764511 1.092592 2.154954 3.495558 16 17 18 19 20 16 C 0.000000 17 C 1.387324 0.000000 18 C 2.434271 1.396282 0.000000 19 C 2.806367 2.398061 1.385673 0.000000 20 C 2.395458 2.722377 2.370421 1.369850 0.000000 21 C 3.550299 4.681422 4.983399 4.278409 3.001518 22 C 4.499515 5.668317 6.090175 5.495806 4.297390 23 C 6.443223 7.635314 8.235707 7.802010 6.666366 24 C 6.553410 7.636609 8.005937 7.404172 6.311470 25 C 7.860493 8.854698 9.105254 8.442334 7.428446 26 C 8.978687 10.009781 10.354617 9.761622 8.738224 27 C 10.205964 11.174195 11.428823 10.791454 9.825233 28 C 10.447058 11.313777 11.398184 10.666459 9.783176 29 C 9.510149 10.312219 10.281554 9.478212 8.638104 30 C 8.183986 9.043107 9.079796 8.295144 7.386113 31 C 11.807347 12.626214 12.649897 11.898279 11.067858 32 H 5.022445 5.272856 5.523134 5.428762 5.117070 33 H 4.326677 5.477796 6.377275 6.269697 5.258926 34 H 1.083534 2.130918 3.400383 3.888473 3.398273 35 H 3.398108 2.138418 1.090245 2.177754 3.378180 36 H 3.946844 4.857149 4.848231 3.904979 2.692891 37 H 7.301997 8.500741 9.180046 8.816873 7.695411 38 H 9.020154 10.119919 10.602568 10.098731 9.031606 39 H 11.085078 12.077797 12.393284 11.798809 10.820810 40 H 9.928448 10.632729 10.462072 9.593888 8.846164 41 H 7.522356 8.312532 8.234940 7.376306 6.507748 42 H 4.065738 5.020412 5.102616 4.185180 2.930954 43 H 4.462772 5.698560 6.162585 5.501746 4.184533 21 22 23 24 25 21 C 0.000000 22 C 1.381076 0.000000 23 C 3.788990 2.423631 0.000000 24 C 3.527176 2.224199 1.406595 0.000000 25 C 4.807099 3.606969 2.556847 1.471241 0.000000 26 C 6.024008 4.730650 3.021019 2.508204 1.401752 27 C 7.223565 5.988942 4.406293 3.777449 2.421720 28 C 7.419184 6.334504 5.220138 4.265431 2.794413 29 C 6.476275 5.552774 4.974232 3.757491 2.422285 30 C 5.109686 4.168471 3.799135 2.478757 1.402559 31 C 8.799509 7.748786 6.624640 5.695295 4.224302 32 H 6.611453 7.815505 9.847828 10.014341 11.360555 33 H 4.654079 5.271366 6.595997 7.207619 8.651829 34 H 3.878874 4.603259 6.249874 6.590235 7.960483 35 H 6.020175 7.086119 9.180662 8.918525 9.957217 36 H 1.085207 2.089172 4.457934 3.867816 4.927866 37 H 4.835575 3.486786 1.081756 2.241110 2.944433 38 H 6.206871 4.845753 2.715187 2.748219 2.168152 39 H 8.157876 6.876977 5.059192 4.653514 3.405153 40 H 6.958331 6.195225 5.919910 4.625469 3.406385 41 H 4.481767 3.781797 4.074634 2.669610 2.150342 42 H 2.694624 3.884507 6.083029 5.895036 7.090864 43 H 2.764361 3.471268 5.187409 5.365909 6.680590 26 27 28 29 30 26 C 0.000000 27 C 1.386197 0.000000 28 C 2.410791 1.401634 0.000000 29 C 2.793282 2.430416 1.402504 0.000000 30 C 2.418855 2.791993 2.409904 1.385084 0.000000 31 C 3.717250 2.450800 1.429889 2.452389 3.716963 32 H 12.492466 13.744925 13.969940 12.973879 11.643966 33 H 9.496987 10.848998 11.412275 10.727274 9.359393 34 H 8.963036 10.245170 10.626732 9.803728 8.458297 35 H 11.202745 12.231601 12.148177 11.014835 9.867344 36 H 6.254936 7.328253 7.318028 6.226506 4.926423 37 H 2.886995 4.220715 5.270067 5.310269 4.321322 38 H 1.084417 2.129142 3.385682 3.877567 3.409898 39 H 2.147557 1.084333 2.159134 3.412588 3.876315 40 H 3.877784 3.412407 2.159731 1.084515 2.147627 41 H 3.398075 3.876027 3.396044 2.145502 1.084090 42 H 8.291968 9.443562 9.556361 8.540105 7.252614 43 H 7.686066 8.937422 9.299083 8.493362 7.168435 31 32 33 34 35 31 C 0.000000 32 H 15.330835 0.000000 33 H 12.830662 4.165818 0.000000 34 H 12.013547 5.239111 3.876732 0.000000 35 H 13.356840 6.164169 7.358772 4.263451 0.000000 36 H 8.635897 6.801070 5.435080 4.512451 5.832665 37 H 6.601821 10.684165 7.202111 6.999322 10.109865 38 H 4.578025 12.488408 9.222794 8.875136 11.478852 39 H 2.673869 14.626241 11.562087 11.055720 13.197372 40 H 2.675620 13.320768 11.360108 10.322440 11.137452 41 H 4.594957 10.902354 8.938437 7.911395 9.008758 42 H 10.880194 4.589818 3.830858 4.538450 6.140704 43 H 10.673949 5.132843 2.757856 4.521134 7.245396 36 37 38 39 40 36 H 0.000000 37 H 5.536553 0.000000 38 H 6.610139 2.214341 0.000000 39 H 8.328860 4.661442 2.450468 0.000000 40 H 6.550854 6.335682 4.962033 4.307559 0.000000 41 H 4.118835 4.806664 4.304429 4.960358 2.477848 42 H 2.674243 7.056133 8.463046 10.374774 8.880409 43 H 3.312371 6.014889 7.646005 9.757090 9.028048 41 42 43 41 H 0.000000 42 H 6.517471 0.000000 43 H 6.661720 1.782098 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149010 0.0583607 0.0551943 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6112676061 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000593 0.000346 -0.000220 Rot= 1.000000 -0.000006 0.000001 0.000022 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2523. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1788 1291. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2523. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2453 2027. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762664 A.U. after 7 cycles NFock= 7 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 -0.000002103 0.000000903 0.000000850 2 9 -0.000001716 0.000000243 -0.000001400 3 9 -0.000001281 -0.000003055 -0.000002954 4 8 0.000003617 -0.000001548 -0.000002039 5 1 -0.000004598 0.000000982 0.000001745 6 7 -0.000001724 0.000000479 -0.000003976 7 7 -0.000001191 -0.000002331 -0.000002661 8 7 0.000000872 -0.000002262 -0.000002323 9 7 0.000001066 -0.000000151 0.000000121 10 7 0.000003199 -0.000000606 -0.000001507 11 6 -0.000001131 0.000002284 -0.000001128 12 6 -0.000002062 0.000000870 0.000004891 13 6 -0.000001723 -0.000001956 0.000003066 14 6 -0.000012701 0.000007165 -0.000001604 15 6 0.000007109 -0.000007399 0.000002808 16 6 0.000000550 0.000002134 -0.000001372 17 6 -0.000002046 0.000007556 0.000002602 18 6 -0.000000348 -0.000005495 -0.000001490 19 6 -0.000002185 0.000000356 -0.000000780 20 6 0.000002567 0.000004252 0.000005614 21 6 0.000002892 -0.000003074 -0.000002955 22 6 0.000002748 -0.000000084 0.000000926 23 6 0.000002879 -0.000002216 -0.000004016 24 6 -0.000002300 0.000002631 0.000005924 25 6 0.000001620 0.000002297 -0.000002178 26 6 0.000000951 0.000000677 -0.000000967 27 6 0.000001052 0.000003359 0.000000473 28 6 0.000002775 -0.000002259 -0.000002763 29 6 0.000001361 -0.000000862 0.000002685 30 6 0.000002399 -0.000003008 -0.000001411 31 6 0.000001033 0.000002261 0.000005472 32 1 -0.000001094 -0.000000959 -0.000001980 33 1 -0.000001846 -0.000001235 -0.000000249 34 1 -0.000002232 -0.000000126 0.000000165 35 1 -0.000001469 0.000001528 0.000000556 36 1 -0.000001658 0.000000688 0.000000900 37 1 -0.000000770 -0.000000851 0.000000263 38 1 0.000000735 -0.000000949 -0.000000088 39 1 0.000001330 -0.000000224 0.000000912 40 1 0.000002130 0.000000415 0.000000842 41 1 0.000001444 0.000000616 -0.000000016 42 1 0.000000701 0.000000600 -0.000000661 43 1 0.000001147 -0.000001645 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012701 RMS 0.000002714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005995 RMS 0.000001278 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= -5.86D-09 DEPred=-4.59D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.25D-03 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00289 0.00455 0.00788 0.01129 Eigenvalues --- 0.01179 0.01519 0.01539 0.01710 0.01785 Eigenvalues --- 0.01807 0.01866 0.02019 0.02062 0.02064 Eigenvalues --- 0.02085 0.02127 0.02132 0.02133 0.02169 Eigenvalues --- 0.02171 0.02192 0.02200 0.02206 0.02270 Eigenvalues --- 0.02292 0.02312 0.02391 0.02451 0.02502 Eigenvalues --- 0.02514 0.02625 0.03841 0.04577 0.04750 Eigenvalues --- 0.05500 0.06283 0.06592 0.07221 0.07443 Eigenvalues --- 0.08089 0.08463 0.09447 0.11847 0.12956 Eigenvalues --- 0.15567 0.15844 0.15909 0.15979 0.16001 Eigenvalues --- 0.16004 0.16005 0.16011 0.16079 0.16101 Eigenvalues --- 0.16503 0.17927 0.19806 0.21478 0.22047 Eigenvalues --- 0.22327 0.22999 0.23598 0.23611 0.23849 Eigenvalues --- 0.23850 0.23992 0.24381 0.24856 0.25012 Eigenvalues --- 0.25025 0.25077 0.25303 0.25848 0.26657 Eigenvalues --- 0.27446 0.28269 0.31579 0.32499 0.34308 Eigenvalues --- 0.34428 0.34734 0.34967 0.35214 0.35317 Eigenvalues --- 0.35359 0.35408 0.35443 0.35528 0.35743 Eigenvalues --- 0.35828 0.35879 0.36427 0.37158 0.39031 Eigenvalues --- 0.39859 0.41083 0.41274 0.41693 0.42373 Eigenvalues --- 0.43099 0.44458 0.45253 0.45507 0.46388 Eigenvalues --- 0.46534 0.46628 0.46958 0.47404 0.48875 Eigenvalues --- 0.49254 0.50076 0.51484 0.52089 0.53020 Eigenvalues --- 0.53689 0.54302 0.55372 0.56578 0.57913 Eigenvalues --- 0.59780 0.64849 1.26976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.23396174D-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: 1.39934 -0.15638 -0.24296 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019032 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 3.34947 -0.00000 0.00002 -0.00001 0.00001 3.34948 R2 3.18046 -0.00000 -0.00001 0.00000 -0.00001 3.18045 R3 2.54884 0.00000 -0.00000 0.00000 0.00000 2.54884 R4 2.59849 -0.00000 0.00002 -0.00002 0.00001 2.59850 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66091 0.00000 0.00003 -0.00001 0.00002 2.66093 R7 2.56884 0.00000 0.00001 -0.00000 0.00001 2.56884 R8 2.49639 0.00000 -0.00000 0.00001 0.00000 2.49639 R9 2.55575 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00001 2.72478 R13 2.53764 0.00000 -0.00001 0.00000 -0.00000 2.53763 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04436 0.00000 -0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92995 0.00000 -0.00000 0.00001 0.00001 2.92995 R19 2.05560 0.00000 -0.00000 0.00000 0.00000 2.05560 R20 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R21 2.95520 -0.00001 -0.00004 -0.00000 -0.00004 2.95516 R22 2.79508 -0.00000 0.00001 -0.00001 0.00000 2.79508 R23 2.64312 0.00000 -0.00001 0.00000 -0.00000 2.64312 R24 2.63849 0.00000 0.00001 0.00000 0.00001 2.63850 R25 2.62166 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63859 -0.00001 0.00000 -0.00001 -0.00001 2.63858 R28 2.61854 0.00000 0.00001 -0.00000 0.00001 2.61855 R29 2.06026 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 -0.00001 0.00001 -0.00000 2.58864 R31 2.60986 -0.00000 -0.00000 0.00000 -0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65808 0.00000 -0.00000 0.00001 0.00001 2.65808 R34 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R35 2.78024 -0.00000 -0.00000 -0.00000 -0.00001 2.78024 R36 2.64893 -0.00000 -0.00000 0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 -0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 0.00000 0.00000 0.00000 0.00000 2.61954 R39 2.04925 0.00000 -0.00000 0.00000 0.00000 2.04925 R40 2.64870 -0.00000 -0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 0.00000 -0.00000 0.00000 -0.00000 2.04909 R42 2.65035 -0.00000 0.00000 -0.00000 -0.00000 2.65035 R43 2.70210 0.00000 -0.00000 0.00001 0.00000 2.70210 R44 2.61743 0.00000 -0.00000 0.00000 0.00000 2.61743 R45 2.04944 0.00000 -0.00000 0.00000 -0.00000 2.04944 R46 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 -0.00000 0.00000 -0.00000 1.55400 A2 1.90751 -0.00000 -0.00000 -0.00001 -0.00001 1.90750 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78567 0.00000 0.00001 0.00000 0.00001 1.78568 A5 1.91556 -0.00000 -0.00000 0.00000 -0.00000 1.91555 A6 2.11321 0.00000 -0.00000 0.00001 0.00000 2.11322 A7 2.25391 -0.00000 0.00001 -0.00001 0.00000 2.25391 A8 1.95786 0.00000 0.00000 0.00000 0.00001 1.95787 A9 2.01044 -0.00000 -0.00000 -0.00000 -0.00001 2.01043 A10 2.15143 0.00000 -0.00000 -0.00000 -0.00000 2.15143 A11 2.12129 0.00000 0.00001 0.00001 0.00001 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00001 -0.00000 0.00001 2.21617 A14 2.14159 0.00000 -0.00001 0.00001 -0.00001 2.14158 A15 1.95768 0.00000 -0.00000 0.00000 0.00000 1.95768 A16 1.87874 -0.00000 -0.00001 -0.00000 -0.00001 1.87873 A17 1.90753 -0.00000 0.00001 -0.00000 0.00000 1.90753 A18 1.92155 0.00000 0.00001 -0.00000 0.00000 1.92155 A19 1.88470 0.00000 -0.00000 0.00001 0.00001 1.88470 A20 1.91355 -0.00000 -0.00001 -0.00000 -0.00001 1.91354 A21 1.83578 0.00000 -0.00002 0.00000 -0.00002 1.83577 A22 1.95591 -0.00000 -0.00001 0.00000 -0.00000 1.95590 A23 1.95681 -0.00000 -0.00000 -0.00001 -0.00001 1.95680 A24 1.93391 -0.00000 0.00001 -0.00001 0.00000 1.93392 A25 1.93159 -0.00000 -0.00000 -0.00002 -0.00002 1.93157 A26 1.85174 0.00000 0.00002 0.00003 0.00005 1.85179 A27 2.09257 0.00000 0.00002 -0.00000 0.00001 2.09258 A28 2.13026 -0.00000 -0.00000 0.00000 -0.00000 2.13026 A29 2.05915 -0.00000 -0.00001 -0.00000 -0.00001 2.05913 A30 2.07353 0.00000 0.00001 0.00000 0.00001 2.07354 A31 2.13720 -0.00000 -0.00003 0.00001 -0.00002 2.13718 A32 2.07108 -0.00000 0.00002 -0.00001 0.00001 2.07109 A33 2.06360 -0.00000 0.00000 -0.00000 0.00000 2.06360 A34 2.08973 -0.00000 0.00000 -0.00000 0.00000 2.08973 A35 2.12881 0.00000 -0.00001 0.00000 -0.00000 2.12881 A36 2.07842 -0.00000 0.00001 -0.00001 0.00000 2.07842 A37 2.06144 0.00000 -0.00002 0.00001 -0.00001 2.06144 A38 2.14214 0.00000 0.00001 -0.00000 0.00001 2.14215 A39 2.07147 0.00000 -0.00002 0.00002 -0.00000 2.07147 A40 2.04603 -0.00000 -0.00002 0.00001 -0.00001 2.04602 A41 2.08523 0.00000 -0.00000 0.00000 0.00000 2.08523 A42 2.15133 -0.00000 0.00002 -0.00001 0.00001 2.15134 A43 2.22993 0.00000 0.00001 -0.00000 0.00000 2.22993 A44 2.04141 0.00000 -0.00001 0.00001 -0.00000 2.04141 A45 2.01184 -0.00000 0.00001 -0.00001 -0.00000 2.01184 A46 1.96698 0.00000 -0.00000 -0.00000 -0.00000 1.96698 A47 2.19069 -0.00000 -0.00001 0.00000 -0.00001 2.19068 A48 2.12421 0.00000 0.00001 -0.00000 0.00001 2.12422 A49 1.95069 0.00000 0.00001 -0.00000 0.00001 1.95070 A50 2.09833 -0.00000 -0.00000 0.00000 -0.00000 2.09832 A51 2.23415 -0.00000 -0.00001 0.00000 -0.00001 2.23414 A52 1.99519 -0.00000 -0.00000 -0.00000 -0.00001 1.99519 A53 2.10025 -0.00000 0.00000 -0.00000 0.00000 2.10025 A54 2.18770 0.00000 -0.00000 0.00001 0.00001 2.18771 A55 2.12243 -0.00000 -0.00000 0.00000 -0.00000 2.12243 A56 2.08019 0.00000 -0.00000 0.00000 0.00000 2.08019 A57 2.08057 -0.00000 0.00000 -0.00000 0.00000 2.08057 A58 2.10488 -0.00000 -0.00000 0.00000 -0.00000 2.10488 A59 2.10963 -0.00000 0.00000 -0.00000 0.00000 2.10963 A60 2.06867 0.00000 0.00000 -0.00000 0.00000 2.06867 A61 2.08931 0.00000 -0.00000 0.00000 -0.00000 2.08931 A62 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A63 2.09503 -0.00000 0.00000 -0.00000 0.00000 2.09503 A64 2.09720 -0.00000 0.00000 -0.00000 0.00000 2.09720 A65 2.09240 0.00000 -0.00000 0.00000 -0.00000 2.09240 A66 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 0.00000 -0.00000 0.00000 -0.00000 2.08834 A68 2.09448 -0.00000 0.00000 -0.00000 0.00000 2.09448 A69 2.10037 0.00000 0.00000 -0.00000 0.00000 2.10037 A70 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 0.00000 -0.00000 0.00000 0.00000 2.07967 A72 2.09744 -0.00000 0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 0.00000 0.00000 -0.00000 0.00000 3.14192 A74 3.14132 -0.00000 0.00000 -0.00000 0.00000 3.14132 D1 -0.00679 -0.00000 0.00002 -0.00003 -0.00000 -0.00680 D2 3.08052 0.00000 -0.00000 0.00001 0.00000 3.08053 D3 0.00180 0.00000 -0.00003 0.00003 0.00000 0.00180 D4 3.13671 -0.00000 -0.00000 -0.00001 -0.00002 3.13670 D5 -2.88414 -0.00000 -0.00015 -0.00001 -0.00016 -2.88430 D6 -0.78150 -0.00000 -0.00014 -0.00002 -0.00017 -0.78167 D7 1.29873 0.00000 -0.00013 0.00001 -0.00011 1.29861 D8 0.00209 -0.00000 0.00003 -0.00003 0.00000 0.00210 D9 3.13606 -0.00000 0.00000 -0.00001 -0.00000 3.13606 D10 -0.00442 0.00000 -0.00003 0.00003 -0.00000 -0.00442 D11 3.13908 -0.00000 -0.00001 0.00000 -0.00000 3.13908 D12 -0.00378 -0.00000 0.00001 -0.00000 0.00000 -0.00378 D13 -3.11441 0.00000 -0.00001 0.00001 -0.00000 -3.11441 D14 0.00103 0.00000 -0.00003 0.00002 -0.00000 0.00103 D15 -3.13309 0.00000 0.00000 -0.00000 0.00000 -3.13309 D16 0.00545 -0.00000 0.00002 -0.00002 -0.00000 0.00544 D17 -3.13796 0.00000 -0.00000 0.00001 0.00000 -3.13796 D18 3.11284 -0.00000 0.00003 -0.00003 0.00000 3.11285 D19 -0.03056 0.00000 0.00002 -0.00001 0.00001 -0.03056 D20 1.78155 -0.00000 -0.00001 -0.00002 -0.00003 1.78152 D21 -0.33485 -0.00000 -0.00001 -0.00001 -0.00003 -0.33487 D22 -2.41200 0.00000 -0.00001 -0.00001 -0.00001 -2.41202 D23 -1.32247 -0.00000 -0.00003 -0.00000 -0.00003 -1.32250 D24 2.84433 -0.00000 -0.00003 0.00000 -0.00003 2.84430 D25 0.76717 0.00000 -0.00003 0.00001 -0.00002 0.76715 D26 0.01007 0.00000 -0.00001 0.00002 0.00001 0.01008 D27 -3.07960 -0.00000 0.00002 -0.00002 0.00000 -3.07960 D28 -0.00882 0.00000 -0.00002 0.00001 -0.00001 -0.00883 D29 -3.14099 -0.00000 -0.00001 -0.00000 -0.00001 -3.14099 D30 1.14122 0.00000 0.00002 0.00005 0.00007 1.14128 D31 -0.97586 0.00000 0.00004 0.00005 0.00008 -0.97578 D32 -3.02508 -0.00000 0.00001 0.00003 0.00003 -3.02505 D33 -3.05037 0.00000 0.00002 0.00004 0.00006 -3.05031 D34 1.11574 0.00000 0.00003 0.00004 0.00007 1.11581 D35 -0.93349 -0.00000 0.00000 0.00002 0.00002 -0.93346 D36 -0.96170 0.00000 0.00001 0.00004 0.00006 -0.96165 D37 -3.07878 0.00000 0.00003 0.00004 0.00007 -3.07871 D38 1.15518 -0.00000 -0.00000 0.00002 0.00002 1.15520 D39 -0.04189 -0.00000 0.00003 -0.00008 -0.00005 -0.04194 D40 -3.12969 -0.00000 0.00003 -0.00008 -0.00005 -3.12974 D41 2.00277 0.00000 0.00001 -0.00008 -0.00007 2.00270 D42 -1.08503 0.00000 0.00001 -0.00008 -0.00007 -1.08510 D43 -2.18290 -0.00000 0.00002 -0.00009 -0.00007 -2.18296 D44 1.01249 -0.00000 0.00003 -0.00009 -0.00007 1.01242 D45 0.11171 0.00000 0.00016 -0.00001 0.00015 0.11187 D46 -3.02609 -0.00000 0.00011 -0.00001 0.00010 -3.02599 D47 -1.93201 0.00000 0.00019 0.00001 0.00019 -1.93181 D48 1.21337 0.00000 0.00014 0.00000 0.00014 1.21352 D49 2.25215 0.00000 0.00016 0.00001 0.00017 2.25232 D50 -0.88566 0.00000 0.00012 0.00001 0.00012 -0.88553 D51 -3.11148 -0.00000 -0.00000 -0.00001 -0.00001 -3.11149 D52 -0.02704 0.00000 0.00004 -0.00001 0.00003 -0.02701 D53 -0.02151 -0.00000 -0.00000 -0.00000 -0.00001 -0.02152 D54 3.06293 0.00000 0.00004 -0.00000 0.00003 3.06296 D55 0.05260 0.00000 -0.00003 0.00007 0.00004 0.05264 D56 -3.12651 0.00000 0.00001 -0.00000 0.00001 -3.12651 D57 -3.03618 0.00000 -0.00003 0.00007 0.00004 -3.03614 D58 0.06789 -0.00000 0.00001 -0.00001 0.00001 0.06789 D59 3.13900 -0.00000 -0.00000 -0.00001 -0.00001 3.13898 D60 -0.05199 0.00000 -0.00001 0.00001 0.00001 -0.05198 D61 0.05236 -0.00000 -0.00004 -0.00001 -0.00005 0.05231 D62 -3.13862 -0.00000 -0.00005 0.00001 -0.00003 -3.13865 D63 -3.10967 0.00000 0.00001 0.00001 0.00001 -3.10965 D64 0.08274 0.00000 -0.00001 0.00002 0.00002 0.08276 D65 0.08204 -0.00000 0.00001 -0.00002 -0.00000 0.08203 D66 -3.00874 0.00000 0.00000 -0.00000 -0.00000 -3.00874 D67 -0.03615 0.00000 -0.00000 0.00001 0.00000 -0.03615 D68 3.05216 -0.00000 0.00001 -0.00001 -0.00000 3.05216 D69 3.06472 -0.00000 0.00004 -0.00007 -0.00004 3.06468 D70 -0.03855 -0.00000 -0.00001 0.00001 -0.00000 -0.03855 D71 0.07761 -0.00000 -0.00004 -0.00006 -0.00010 0.07752 D72 -3.12284 -0.00000 -0.00007 -0.00002 -0.00009 -3.12293 D73 -3.06771 -0.00000 0.00001 -0.00005 -0.00005 -3.06776 D74 0.01502 -0.00000 -0.00002 -0.00002 -0.00004 0.01498 D75 0.00355 -0.00000 0.00003 -0.00003 0.00000 0.00355 D76 3.13516 -0.00000 0.00002 -0.00002 0.00000 3.13517 D77 -3.13072 0.00000 0.00000 0.00002 0.00002 -3.13069 D78 0.00090 0.00000 -0.00001 0.00003 0.00002 0.00092 D79 -3.08385 -0.00000 0.00009 -0.00000 0.00009 -3.08376 D80 0.05804 -0.00000 0.00008 -0.00000 0.00008 0.05812 D81 0.06828 -0.00000 0.00010 -0.00001 0.00009 0.06837 D82 -3.07302 -0.00000 0.00009 -0.00001 0.00008 -3.07294 D83 -3.13887 -0.00000 -0.00001 0.00000 -0.00001 -3.13888 D84 0.00765 -0.00000 -0.00001 0.00001 0.00000 0.00765 D85 0.00242 0.00000 -0.00000 0.00000 0.00000 0.00243 D86 -3.13424 0.00000 0.00000 0.00001 0.00001 -3.13423 D87 3.13910 0.00000 0.00001 -0.00000 0.00001 3.13911 D88 -0.00121 -0.00000 0.00001 -0.00000 0.00001 -0.00120 D89 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D90 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D93 3.13596 0.00000 -0.00000 -0.00000 -0.00001 3.13595 D94 -0.00411 0.00000 -0.00000 -0.00000 -0.00001 -0.00411 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D96 3.14098 -0.00000 0.00001 -0.00000 0.00000 3.14098 D97 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00214 -0.00000 0.00000 -0.00000 0.00000 -0.00214 D99 0.00127 0.00000 -0.00000 0.00000 0.00000 0.00127 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 0.00000 -0.00001 0.00000 -0.00000 -3.14076 D102 0.00015 0.00000 -0.00001 0.00000 -0.00000 0.00014 D103 0.00037 -0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14053 -0.00000 0.00000 -0.00000 0.00000 -3.14053 D106 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000783 0.000006 NO RMS Displacement 0.000190 0.000004 NO Predicted change in Energy=-1.631445D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190227 5.354429 7.722078 2 9 0 -0.344384 7.429968 1.435175 3 9 0 2.934863 10.161046 4.812008 4 8 0 2.704887 5.928671 5.037189 5 1 0 1.758599 5.737503 4.980405 6 7 0 5.192997 6.071986 1.651468 7 7 0 4.919386 8.139084 2.530871 8 7 0 4.746196 7.191133 3.479824 9 7 0 1.870699 7.727010 8.747107 10 7 0 -0.084258 9.144968 15.957563 11 6 0 5.185081 7.417349 1.456962 12 6 0 4.908782 5.969031 2.937450 13 6 0 4.398480 7.547390 4.833053 14 6 0 2.893498 7.321042 5.129260 15 6 0 2.002859 8.103229 4.109244 16 6 0 1.188209 7.402174 3.214165 17 6 0 0.434809 8.117706 2.294885 18 6 0 0.419825 9.513803 2.278074 19 6 0 1.253881 10.206808 3.140739 20 6 0 2.035264 9.495742 4.012697 21 6 0 2.540341 7.843562 6.467155 22 6 0 2.190877 7.122099 7.591758 23 6 0 1.766123 5.502512 9.344045 24 6 0 1.638413 6.849388 9.728926 25 6 0 1.271570 7.319107 11.074040 26 6 0 1.089135 6.426623 12.139451 27 6 0 0.740399 6.891817 13.397833 28 6 0 0.569554 8.267146 13.607247 29 6 0 0.751790 9.169079 12.548794 30 6 0 1.099932 8.693410 11.295400 31 6 0 0.209107 8.751087 14.903575 32 1 0 5.386935 7.879807 0.500015 33 1 0 4.812924 5.058548 3.510849 34 1 0 1.162386 6.319583 3.177062 35 1 0 -0.288033 10.012004 1.615225 36 1 0 2.550059 8.921433 6.592753 37 1 0 1.620173 4.619438 9.951560 38 1 0 1.221564 5.359367 12.000217 39 1 0 0.601331 6.196491 14.218175 40 1 0 0.619470 10.232771 12.713790 41 1 0 1.242075 9.382961 10.471041 42 1 0 4.653678 8.595369 4.974027 43 1 0 4.975297 6.932328 5.527848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089236 0.000000 3 F 5.668030 5.441989 0.000000 4 O 2.793432 4.952419 4.244596 0.000000 5 H 2.801754 4.455966 4.580359 0.967074 0.000000 6 N 6.810567 5.705566 5.639910 4.204085 4.794662 7 N 6.492399 5.423160 3.637341 4.008935 4.664589 8 N 5.282346 5.491050 3.725054 2.861143 3.645617 9 N 2.604213 7.645860 4.747839 4.206351 4.261308 10 N 9.346907 14.625616 11.591847 11.720857 11.640659 11 C 7.244065 5.529522 4.883409 4.602776 5.193969 12 C 5.537232 5.655698 4.998331 3.044287 3.761771 13 C 4.246401 5.835591 2.995633 2.351633 3.204119 14 C 3.329394 4.913452 2.857968 1.408101 1.953907 15 C 4.543521 3.621254 2.365823 2.466299 2.532834 16 C 5.051592 2.348280 3.635282 2.791942 2.493206 17 C 6.338109 1.348787 4.094071 4.179158 3.824893 18 C 7.076150 2.374207 3.628383 5.068274 4.832737 19 C 6.738768 3.629633 2.370851 4.899428 4.859403 20 C 5.561834 4.071089 1.375065 3.771204 3.890677 21 C 2.809484 5.814940 2.875046 2.395556 2.693888 22 C 1.772467 6.665271 4.185179 2.866060 2.987161 23 C 1.683023 8.409491 6.603578 4.428532 4.369969 24 C 2.562585 8.547214 6.068274 4.898723 4.878442 25 C 3.992436 9.774013 7.075041 6.358561 6.314354 26 C 4.677091 10.846345 8.428763 7.300735 7.223227 27 C 6.056381 12.023791 9.445630 8.642178 8.557001 28 C 6.763558 12.235011 9.302568 9.136411 9.068370 29 C 6.318057 11.302152 8.099856 8.410651 8.370776 30 C 5.010605 10.045216 6.896035 7.027437 7.003598 31 C 8.187552 13.544353 10.547865 10.561275 10.485796 32 H 8.291844 5.824508 5.459853 5.620165 6.150462 33 H 4.969964 6.043995 5.590672 2.744202 3.456802 34 H 4.758693 2.556849 4.535588 2.447896 1.986538 35 H 8.070219 2.588919 4.541882 6.110730 5.812443 36 H 3.758773 6.099416 2.203580 3.376445 3.655611 37 H 2.415732 9.180816 7.671560 5.200168 5.097216 38 H 4.386433 10.879324 8.812597 7.141996 7.050472 39 H 6.740396 12.877148 10.470867 9.422695 9.321284 40 H 7.154208 11.661556 8.234340 9.044582 9.017223 41 H 4.968386 9.379654 5.957819 6.602931 6.610844 42 H 4.911626 6.233960 2.330648 3.303491 4.068037 43 H 3.880854 6.730277 3.885926 2.530382 3.474831 6 7 8 9 10 6 N 0.000000 7 N 2.262986 0.000000 8 N 2.189750 1.352449 0.000000 9 N 8.007799 6.935841 6.024941 0.000000 10 N 15.554967 14.363994 13.522009 7.604153 0.000000 11 C 1.359374 1.320900 2.082250 8.014189 15.524756 12 C 1.321033 2.207839 1.346899 6.787676 14.301761 13 C 3.595908 2.433411 1.441892 4.662806 12.099666 14 C 4.352340 3.394855 2.483949 3.781500 11.377429 15 C 4.510387 3.316425 2.958714 4.654973 12.075758 16 C 4.499972 3.864145 3.574128 5.584331 12.924809 17 C 5.219128 4.490832 4.566254 6.621600 13.711072 18 C 5.917931 4.711667 5.055342 6.866298 13.693742 19 C 5.901805 4.252452 4.626612 6.161267 12.930163 20 C 5.221952 3.514896 3.597823 5.056691 12.136525 21 C 5.776322 4.608852 3.770359 2.379114 9.932272 22 C 6.738138 5.838801 4.841737 1.342856 8.902525 23 C 8.440586 7.957004 6.791271 2.305572 7.773675 24 C 8.859162 8.014992 6.987588 1.337217 6.858076 25 C 10.281915 9.325485 8.352337 2.437204 5.387099 26 C 11.267885 10.484663 9.431209 3.716160 4.831587 27 C 12.588679 11.709418 10.700603 4.858434 3.508414 28 C 13.005214 11.900569 11.007581 5.060206 2.592687 29 C 12.168320 10.899015 10.105135 4.217149 3.509881 30 C 10.799558 9.576663 8.754159 2.832279 4.831354 31 C 14.409548 13.253116 12.390348 6.458461 1.162797 32 H 2.152132 2.100048 3.124753 8.966704 16.445984 33 H 2.151467 3.234408 2.133855 6.572350 13.985776 34 H 4.316777 4.224121 3.700670 5.788606 13.148313 35 H 6.750314 5.609229 6.064446 7.793911 14.369966 36 H 6.286554 4.767040 4.184171 2.555272 9.730841 37 H 9.152404 8.850952 7.633414 3.342226 7.710874 38 H 11.107506 10.538939 9.400824 4.075517 5.629968 39 H 13.379874 12.610010 11.553415 5.821200 3.491277 40 H 12.672973 11.250096 10.561608 4.855820 3.492937 41 H 10.215537 8.838334 8.121582 2.471698 5.649577 42 H 4.206866 2.499562 2.052580 4.768139 11.974480 43 H 3.976669 3.231294 2.076986 4.542431 11.801434 11 12 13 14 15 11 C 0.000000 12 C 2.089453 0.000000 13 C 3.468954 2.518915 0.000000 14 C 4.329711 3.270066 1.550465 0.000000 15 C 4.198996 3.791081 2.563563 1.563805 0.000000 16 C 4.366118 3.996641 3.598295 2.565577 1.398678 17 C 4.874187 5.004611 4.741123 3.835819 2.398102 18 C 5.270390 5.757684 5.120976 4.365378 2.801589 19 C 5.105929 5.599855 4.452520 3.869135 2.433929 20 C 4.557724 4.674501 3.170781 2.590869 1.396232 21 C 5.681403 4.645664 2.492125 1.479091 2.432295 22 C 6.832873 5.511729 3.558769 2.568492 3.622964 23 C 8.806926 7.151112 5.608910 4.726778 5.850035 24 C 9.018139 7.589103 5.663458 4.791099 5.769382 25 C 10.383324 9.014218 6.984240 6.162067 7.046844 26 C 11.483635 9.973761 8.098847 7.293729 8.254097 27 C 12.752090 11.298078 9.336316 8.555079 9.451942 28 C 13.025156 11.745416 9.600271 8.841498 9.606940 29 C 12.072753 10.949832 8.686822 7.940506 8.598093 30 C 10.729009 9.580444 7.345455 6.566700 7.266665 31 C 14.399673 13.153514 10.973383 10.236612 10.961516 32 H 1.081832 3.133814 4.456766 5.287661 4.952618 33 H 3.149746 1.080257 2.848565 3.379694 4.186243 34 H 4.510644 3.770383 3.836942 2.794771 2.180998 35 H 6.059065 6.715713 6.196140 5.450859 3.887382 36 H 5.965062 5.257518 2.898483 2.195681 2.671460 37 H 9.627829 7.863466 6.518513 5.672266 6.812922 38 H 11.450108 9.803112 8.139317 7.338500 8.390867 39 H 13.614324 12.077277 10.213902 9.440711 10.382216 40 H 12.469466 11.495847 9.143206 8.436496 8.971451 41 H 10.033173 9.047356 6.717077 5.959307 6.533679 42 H 3.746982 3.333224 1.087778 2.178587 2.831411 43 H 4.105042 2.764512 1.092593 2.154961 3.495545 16 17 18 19 20 16 C 0.000000 17 C 1.387326 0.000000 18 C 2.434267 1.396279 0.000000 19 C 2.806363 2.398061 1.385676 0.000000 20 C 2.395451 2.722374 2.370420 1.369848 0.000000 21 C 3.550356 4.681480 4.983442 4.278429 3.001527 22 C 4.499678 5.668498 6.090329 5.495904 4.297450 23 C 6.443456 7.635594 8.235952 7.802165 6.666452 24 C 6.553653 7.636902 8.006202 7.404346 6.311573 25 C 7.860756 8.855027 9.105558 8.442535 7.428562 26 C 8.978989 10.010164 10.354970 9.761851 8.738351 27 C 10.206277 11.174599 11.429200 10.791701 9.825369 28 C 10.447347 11.314152 11.398541 10.666695 9.783309 29 C 9.510400 10.312542 10.281864 9.478421 8.638227 30 C 8.184219 9.043400 9.080075 8.295334 7.386226 31 C 11.807646 12.626606 12.650273 11.898528 11.067998 32 H 5.022355 5.272732 5.523008 5.428673 5.117019 33 H 4.326565 5.477673 6.377174 6.269637 5.258892 34 H 1.083534 2.130927 3.400384 3.888471 3.398263 35 H 3.398104 2.138412 1.090246 2.177761 3.378181 36 H 3.946852 4.857152 4.848222 3.904954 2.692867 37 H 7.302240 8.501038 9.180307 8.817038 7.695501 38 H 9.020470 10.120321 10.602933 10.098964 9.031732 39 H 11.085411 12.078231 12.393689 11.799070 10.820952 40 H 9.928677 10.633024 10.462359 9.594085 8.846282 41 H 7.522544 8.312766 8.235164 7.376462 6.507847 42 H 4.065748 5.020440 5.102666 4.185247 2.931027 43 H 4.462726 5.698526 6.162578 5.501767 4.184563 21 22 23 24 25 21 C 0.000000 22 C 1.381074 0.000000 23 C 3.788987 2.423630 0.000000 24 C 3.527182 2.224203 1.406598 0.000000 25 C 4.807102 3.606970 2.556851 1.471238 0.000000 26 C 6.024007 4.730648 3.021025 2.508199 1.401752 27 C 7.223566 5.988942 4.406300 3.777447 2.421721 28 C 7.419187 6.334503 5.220141 4.265427 2.794412 29 C 6.476283 5.552775 4.974234 3.757488 2.422285 30 C 5.109693 4.168470 3.799135 2.478753 1.402557 31 C 8.799513 7.748786 6.624644 5.695293 4.224302 32 H 6.611442 7.815480 9.847775 10.014289 11.360486 33 H 4.654104 5.271356 6.595929 7.207574 8.651774 34 H 3.878916 4.603408 6.250102 6.590465 7.960731 35 H 6.020221 7.086289 9.180943 8.918827 9.957572 36 H 1.085207 2.089169 4.457934 3.867823 4.927872 37 H 4.835573 3.486787 1.081757 2.241110 2.944435 38 H 6.206865 4.845751 2.715195 2.748215 2.168153 39 H 8.157875 6.876977 5.059199 4.653511 3.405153 40 H 6.958342 6.195226 5.919911 4.625466 3.406384 41 H 4.481780 3.781798 4.074633 2.669609 2.150342 42 H 2.694594 3.884383 6.082827 5.894857 7.090674 43 H 2.764354 3.471129 5.187150 5.365700 6.680378 26 27 28 29 30 26 C 0.000000 27 C 1.386199 0.000000 28 C 2.410791 1.401632 0.000000 29 C 2.793282 2.430416 1.402504 0.000000 30 C 2.418855 2.791994 2.409905 1.385085 0.000000 31 C 3.717252 2.450799 1.429890 2.452390 3.716964 32 H 12.492370 13.744822 13.969851 12.973815 11.643912 33 H 9.496895 10.848907 11.412211 10.727242 9.359368 34 H 8.963327 10.245472 10.627004 9.803957 8.458508 35 H 11.203163 12.232052 12.148603 11.015202 9.867670 36 H 6.254936 7.328255 7.318034 6.226518 4.926434 37 H 2.887003 4.220723 5.270068 5.310268 4.321319 38 H 1.084417 2.129144 3.385682 3.877568 3.409898 39 H 2.147559 1.084333 2.159133 3.412587 3.876316 40 H 3.877784 3.412406 2.159731 1.084515 2.147628 41 H 3.398075 3.876028 3.396044 2.145503 1.084091 42 H 8.291726 9.443323 9.556165 8.539963 7.252480 43 H 7.685785 8.937151 9.298871 8.493218 7.168300 31 32 33 34 35 31 C 0.000000 32 H 15.330739 0.000000 33 H 12.830596 4.165827 0.000000 34 H 12.013828 5.239055 3.876603 0.000000 35 H 13.357293 6.164027 7.358661 4.263452 0.000000 36 H 8.635904 6.801052 5.435124 4.512450 5.832657 37 H 6.601824 10.684110 7.202030 6.999564 10.110168 38 H 4.578026 12.488298 9.222674 8.875448 11.479284 39 H 2.673868 14.626123 11.561975 11.056044 13.197858 40 H 2.675620 13.320716 11.360096 10.322644 11.137793 41 H 4.594958 10.902326 8.938445 7.911559 9.009018 42 H 10.879999 4.589824 3.830843 4.538437 6.140758 43 H 10.673739 5.132862 2.757844 4.521056 7.245390 36 37 38 39 40 36 H 0.000000 37 H 5.536555 0.000000 38 H 6.610135 2.214357 0.000000 39 H 8.328860 4.661452 2.450471 0.000000 40 H 6.550869 6.335679 4.962033 4.307558 0.000000 41 H 4.118853 4.806659 4.304429 4.960359 2.477849 42 H 2.674286 7.055921 8.462769 10.374507 8.880307 43 H 3.312453 6.014611 7.645670 9.756783 9.027952 41 42 43 41 H 0.000000 42 H 6.517399 0.000000 43 H 6.661660 1.782095 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149097 0.0583597 0.0551934 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6089335456 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000108 0.000069 -0.000053 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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3217 1057. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2832 1265. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762664 A.U. after 6 cycles NFock= 6 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 -0.000001156 0.000001701 -0.000001106 2 9 -0.000002147 0.000000561 -0.000000654 3 9 -0.000003417 -0.000002454 -0.000002891 4 8 0.000003679 0.000001845 -0.000001546 5 1 -0.000004938 0.000000262 0.000000452 6 7 -0.000002054 -0.000000394 -0.000003085 7 7 -0.000001955 0.000001441 0.000000444 8 7 0.000001473 -0.000000328 -0.000004091 9 7 -0.000000441 0.000001200 0.000003477 10 7 0.000003133 -0.000000631 -0.000001592 11 6 -0.000001459 -0.000003339 0.000002426 12 6 -0.000001864 0.000000592 0.000001858 13 6 0.000000093 0.000001097 0.000000041 14 6 -0.000009179 -0.000001950 0.000000587 15 6 0.000001991 0.000000020 -0.000000935 16 6 -0.000000471 -0.000001237 0.000000648 17 6 0.000000297 0.000006078 0.000003277 18 6 -0.000001604 -0.000002946 -0.000000865 19 6 -0.000003248 -0.000001085 -0.000001828 20 6 0.000006928 0.000002649 0.000005684 21 6 0.000002710 0.000000046 -0.000000724 22 6 0.000002416 -0.000003733 -0.000001194 23 6 0.000001344 -0.000002349 -0.000000115 24 6 -0.000000730 0.000002873 0.000000346 25 6 0.000001975 0.000000876 -0.000001579 26 6 0.000000325 0.000001296 0.000000957 27 6 0.000001673 0.000001212 -0.000001525 28 6 0.000002324 -0.000000633 -0.000001486 29 6 0.000001689 -0.000001556 0.000001506 30 6 0.000001803 -0.000000940 -0.000000279 31 6 0.000001341 0.000002039 0.000004762 32 1 -0.000001372 -0.000000726 -0.000000983 33 1 -0.000001476 -0.000001802 -0.000001237 34 1 -0.000001662 -0.000000035 -0.000000888 35 1 -0.000000407 0.000002089 0.000000642 36 1 -0.000000826 0.000000134 0.000001169 37 1 -0.000000494 -0.000000291 0.000000232 38 1 0.000000768 -0.000000977 -0.000000246 39 1 0.000001325 -0.000000238 0.000000945 40 1 0.000002130 0.000000683 0.000000823 41 1 0.000001441 0.000000364 0.000000139 42 1 -0.000000230 0.000000458 -0.000000611 43 1 0.000000273 -0.000001871 -0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009179 RMS 0.000002121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005158 RMS 0.000001014 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= -1.80D-09 DEPred=-1.63D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.74D-04 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00039 0.00300 0.00410 0.00724 0.01119 Eigenvalues --- 0.01180 0.01503 0.01535 0.01702 0.01786 Eigenvalues --- 0.01807 0.01860 0.01989 0.02061 0.02064 Eigenvalues --- 0.02087 0.02127 0.02132 0.02140 0.02169 Eigenvalues --- 0.02172 0.02193 0.02200 0.02207 0.02239 Eigenvalues --- 0.02291 0.02327 0.02392 0.02444 0.02506 Eigenvalues --- 0.02513 0.02628 0.03912 0.04678 0.04798 Eigenvalues --- 0.05527 0.06253 0.06607 0.07260 0.07470 Eigenvalues --- 0.08023 0.08463 0.09440 0.11962 0.13005 Eigenvalues --- 0.15581 0.15813 0.15869 0.15979 0.16000 Eigenvalues --- 0.16004 0.16006 0.16011 0.16067 0.16152 Eigenvalues --- 0.16330 0.17397 0.19531 0.21949 0.22059 Eigenvalues --- 0.22343 0.23012 0.23608 0.23772 0.23844 Eigenvalues --- 0.23920 0.24145 0.24292 0.24808 0.25023 Eigenvalues --- 0.25071 0.25173 0.25221 0.25839 0.26629 Eigenvalues --- 0.27513 0.28121 0.31622 0.33313 0.34377 Eigenvalues --- 0.34644 0.34746 0.34968 0.35214 0.35319 Eigenvalues --- 0.35362 0.35435 0.35462 0.35527 0.35750 Eigenvalues --- 0.35823 0.35977 0.36424 0.37130 0.39068 Eigenvalues --- 0.40002 0.41199 0.41339 0.41703 0.42368 Eigenvalues --- 0.43135 0.44521 0.45141 0.45542 0.46373 Eigenvalues --- 0.46469 0.46628 0.46879 0.47021 0.48591 Eigenvalues --- 0.48957 0.50250 0.51507 0.52089 0.52493 Eigenvalues --- 0.53879 0.54263 0.55466 0.56023 0.57400 Eigenvalues --- 0.60183 0.66749 1.26847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.98871811D-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= 3.90604027D-04 Quartic linear search produced a step of 0.24243. Iteration 1 RMS(Cart)= 0.00016195 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 3.34948 -0.00000 0.00000 -0.00000 -0.00000 3.34948 R2 3.18045 0.00000 -0.00000 -0.00000 -0.00000 3.18045 R3 2.54884 0.00000 0.00000 0.00000 0.00000 2.54884 R4 2.59850 -0.00001 0.00000 -0.00001 -0.00001 2.59849 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66093 -0.00000 0.00000 0.00000 0.00001 2.66093 R7 2.56884 -0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 0.00000 2.55576 R10 2.49614 0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53763 0.00000 -0.00000 0.00000 -0.00000 2.53763 R14 2.52697 -0.00000 0.00000 -0.00000 0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92995 0.00000 0.00000 0.00001 0.00001 2.92996 R19 2.05560 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95516 -0.00000 -0.00001 -0.00002 -0.00002 2.95514 R22 2.79508 -0.00000 0.00000 -0.00000 0.00000 2.79508 R23 2.64312 0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63858 -0.00000 -0.00000 -0.00001 -0.00001 2.63858 R28 2.61855 -0.00000 0.00000 -0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 -0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 -0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05075 R33 2.65808 0.00000 0.00000 0.00000 0.00001 2.65809 R34 2.04422 0.00000 0.00000 0.00000 0.00000 2.04423 R35 2.78024 -0.00000 -0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 -0.00000 -0.00000 -0.00000 2.65045 R38 2.61954 -0.00000 0.00000 0.00000 0.00000 2.61954 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 -0.00000 -0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 0.00000 -0.00000 0.00000 0.00000 2.04909 R42 2.65035 -0.00000 -0.00000 -0.00000 -0.00000 2.65035 R43 2.70210 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55400 -0.00000 -0.00000 0.00000 0.00000 1.55400 A2 1.90750 -0.00000 -0.00000 -0.00001 -0.00001 1.90749 A3 1.78766 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 -0.00000 0.00000 -0.00001 -0.00000 1.78568 A5 1.91555 0.00000 -0.00000 0.00000 0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00001 -0.00001 2.25391 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 -0.00000 0.00001 0.00000 2.01043 A10 2.15143 -0.00000 -0.00000 -0.00000 -0.00001 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 0.00000 2.12131 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21617 -0.00000 0.00000 -0.00000 0.00000 2.21617 A14 2.14158 0.00000 -0.00000 0.00000 0.00000 2.14158 A15 1.95768 -0.00000 0.00000 -0.00000 0.00000 1.95768 A16 1.87873 0.00000 -0.00000 0.00000 -0.00000 1.87873 A17 1.90753 -0.00000 0.00000 -0.00001 -0.00001 1.90753 A18 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92156 A19 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91354 0.00000 -0.00000 0.00000 -0.00000 1.91354 A21 1.83577 0.00000 -0.00000 -0.00000 -0.00001 1.83576 A22 1.95590 -0.00000 -0.00000 -0.00001 -0.00001 1.95589 A23 1.95680 0.00000 -0.00000 0.00000 -0.00000 1.95680 A24 1.93392 -0.00000 0.00000 -0.00000 -0.00000 1.93392 A25 1.93157 -0.00000 -0.00001 -0.00001 -0.00002 1.93155 A26 1.85179 0.00000 0.00001 0.00003 0.00004 1.85183 A27 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09259 A28 2.13026 0.00000 -0.00000 0.00000 0.00000 2.13027 A29 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 A30 2.07354 -0.00000 0.00000 0.00000 0.00000 2.07354 A31 2.13718 0.00000 -0.00000 -0.00000 -0.00001 2.13718 A32 2.07109 -0.00000 0.00000 -0.00000 0.00000 2.07109 A33 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 A34 2.08973 -0.00000 0.00000 -0.00000 0.00000 2.08973 A35 2.12881 0.00000 -0.00000 0.00000 0.00000 2.12881 A36 2.07842 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A37 2.06144 0.00000 -0.00000 0.00001 0.00000 2.06144 A38 2.14215 -0.00000 0.00000 -0.00000 0.00000 2.14215 A39 2.07147 0.00000 -0.00000 0.00001 0.00001 2.07148 A40 2.04602 0.00000 -0.00000 0.00000 -0.00000 2.04602 A41 2.08523 0.00000 0.00000 0.00000 0.00000 2.08523 A42 2.15134 -0.00000 0.00000 -0.00001 -0.00000 2.15134 A43 2.22993 -0.00000 0.00000 0.00000 0.00000 2.22993 A44 2.04141 0.00000 -0.00000 0.00001 0.00001 2.04142 A45 2.01184 -0.00000 -0.00000 -0.00001 -0.00001 2.01183 A46 1.96698 0.00000 -0.00000 0.00000 -0.00000 1.96698 A47 2.19068 0.00000 -0.00000 0.00000 0.00000 2.19069 A48 2.12422 -0.00000 0.00000 -0.00000 -0.00000 2.12422 A49 1.95070 -0.00000 0.00000 0.00000 0.00000 1.95070 A50 2.09832 0.00000 -0.00000 -0.00001 -0.00001 2.09832 A51 2.23414 0.00000 -0.00000 0.00001 0.00000 2.23414 A52 1.99519 0.00000 -0.00000 -0.00000 -0.00000 1.99518 A53 2.10025 -0.00000 0.00000 -0.00001 -0.00001 2.10024 A54 2.18771 0.00000 0.00000 0.00001 0.00001 2.18772 A55 2.12243 -0.00000 -0.00000 0.00000 0.00000 2.12243 A56 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A58 2.10488 0.00000 -0.00000 0.00000 0.00000 2.10488 A59 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A60 2.06867 0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08931 0.00000 -0.00000 0.00000 0.00000 2.08931 A62 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 -0.00000 0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A65 2.09240 0.00000 -0.00000 0.00000 0.00000 2.09240 A66 2.09358 -0.00000 -0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 0.00000 -0.00000 0.00000 0.00000 2.08834 A68 2.09448 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A69 2.10037 -0.00000 0.00000 -0.00000 0.00000 2.10037 A70 2.10608 -0.00000 -0.00000 0.00000 0.00000 2.10608 A71 2.07967 0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 0.00000 -0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00680 -0.00000 -0.00000 -0.00001 -0.00001 -0.00680 D2 3.08053 0.00000 0.00000 0.00002 0.00002 3.08055 D3 0.00180 0.00000 0.00000 0.00001 0.00001 0.00181 D4 3.13670 -0.00000 -0.00000 0.00002 0.00001 3.13671 D5 -2.88430 -0.00000 -0.00004 -0.00002 -0.00006 -2.88436 D6 -0.78167 -0.00000 -0.00004 -0.00003 -0.00007 -0.78174 D7 1.29861 0.00000 -0.00003 -0.00000 -0.00003 1.29858 D8 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D9 3.13606 -0.00000 -0.00000 0.00000 0.00000 3.13606 D10 -0.00442 0.00000 -0.00000 -0.00001 -0.00001 -0.00443 D11 3.13908 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D12 -0.00378 -0.00000 0.00000 -0.00001 -0.00001 -0.00379 D13 -3.11441 0.00000 -0.00000 0.00001 0.00000 -3.11441 D14 0.00103 0.00000 -0.00000 0.00001 0.00001 0.00103 D15 -3.13309 0.00000 0.00000 0.00001 0.00001 -3.13308 D16 0.00544 -0.00000 -0.00000 0.00001 0.00001 0.00546 D17 -3.13796 0.00000 0.00000 0.00001 0.00001 -3.13795 D18 3.11285 -0.00000 0.00000 -0.00001 -0.00001 3.11284 D19 -0.03056 -0.00000 0.00000 -0.00001 -0.00001 -0.03057 D20 1.78152 -0.00000 -0.00001 -0.00001 -0.00002 1.78150 D21 -0.33487 -0.00000 -0.00001 -0.00002 -0.00002 -0.33489 D22 -2.41202 -0.00000 -0.00000 -0.00001 -0.00002 -2.41203 D23 -1.32250 0.00000 -0.00001 0.00001 0.00001 -1.32249 D24 2.84430 0.00000 -0.00001 0.00001 -0.00000 2.84430 D25 0.76715 0.00000 -0.00000 0.00001 0.00000 0.76716 D26 0.01008 0.00000 0.00000 -0.00000 0.00000 0.01008 D27 -3.07960 -0.00000 0.00000 -0.00003 -0.00003 -3.07962 D28 -0.00883 0.00000 -0.00000 0.00001 0.00001 -0.00883 D29 -3.14099 -0.00000 -0.00000 -0.00001 -0.00001 -3.14100 D30 1.14128 -0.00000 0.00002 -0.00008 -0.00006 1.14122 D31 -0.97578 0.00000 0.00002 -0.00007 -0.00005 -0.97582 D32 -3.02505 -0.00000 0.00001 -0.00009 -0.00008 -3.02513 D33 -3.05031 -0.00000 0.00001 -0.00007 -0.00006 -3.05037 D34 1.11581 0.00000 0.00002 -0.00006 -0.00004 1.11577 D35 -0.93346 -0.00000 0.00001 -0.00008 -0.00008 -0.93354 D36 -0.96165 0.00000 0.00001 -0.00007 -0.00005 -0.96170 D37 -3.07871 0.00000 0.00002 -0.00006 -0.00004 -3.07875 D38 1.15520 -0.00000 0.00001 -0.00008 -0.00007 1.15513 D39 -0.04194 0.00000 -0.00001 -0.00000 -0.00002 -0.04196 D40 -3.12974 0.00000 -0.00001 -0.00001 -0.00003 -3.12977 D41 2.00270 0.00000 -0.00002 -0.00002 -0.00003 2.00267 D42 -1.08510 0.00000 -0.00002 -0.00003 -0.00004 -1.08515 D43 -2.18296 -0.00000 -0.00002 -0.00002 -0.00004 -2.18300 D44 1.01242 -0.00000 -0.00002 -0.00003 -0.00005 1.01238 D45 0.11187 -0.00000 0.00004 0.00003 0.00007 0.11193 D46 -3.02599 -0.00000 0.00002 0.00003 0.00005 -3.02594 D47 -1.93181 0.00000 0.00005 0.00005 0.00009 -1.93172 D48 1.21352 0.00000 0.00003 0.00004 0.00007 1.21359 D49 2.25232 0.00000 0.00004 0.00004 0.00008 2.25240 D50 -0.88553 0.00000 0.00003 0.00004 0.00006 -0.88547 D51 -3.11149 -0.00000 -0.00000 -0.00002 -0.00002 -3.11151 D52 -0.02701 -0.00000 0.00001 -0.00001 -0.00000 -0.02701 D53 -0.02152 -0.00000 -0.00000 -0.00001 -0.00001 -0.02153 D54 3.06296 -0.00000 0.00001 -0.00000 0.00001 3.06297 D55 0.05264 -0.00000 0.00001 0.00000 0.00001 0.05265 D56 -3.12651 0.00000 0.00000 0.00003 0.00004 -3.12647 D57 -3.03614 -0.00000 0.00001 -0.00001 -0.00000 -3.03615 D58 0.06789 0.00000 0.00000 0.00002 0.00003 0.06792 D59 3.13898 -0.00000 -0.00000 -0.00001 -0.00001 3.13897 D60 -0.05198 0.00000 0.00000 -0.00001 -0.00000 -0.05198 D61 0.05231 -0.00000 -0.00001 -0.00002 -0.00003 0.05228 D62 -3.13865 0.00000 -0.00001 -0.00001 -0.00002 -3.13867 D63 -3.10965 0.00000 0.00000 0.00001 0.00001 -3.10964 D64 0.08276 0.00000 0.00000 0.00001 0.00001 0.08277 D65 0.08203 -0.00000 -0.00000 0.00001 0.00001 0.08204 D66 -3.00874 -0.00000 -0.00000 0.00000 0.00000 -3.00874 D67 -0.03615 0.00000 0.00000 0.00001 0.00001 -0.03614 D68 3.05216 0.00000 -0.00000 0.00001 0.00001 3.05217 D69 3.06468 0.00000 -0.00001 0.00001 0.00000 3.06468 D70 -0.03855 -0.00000 -0.00000 -0.00002 -0.00002 -0.03858 D71 0.07752 -0.00000 -0.00002 -0.00003 -0.00006 0.07746 D72 -3.12293 -0.00000 -0.00002 -0.00000 -0.00003 -3.12295 D73 -3.06776 -0.00000 -0.00001 -0.00003 -0.00004 -3.06780 D74 0.01498 -0.00000 -0.00001 0.00000 -0.00001 0.01497 D75 0.00355 -0.00000 0.00000 -0.00001 -0.00001 0.00354 D76 3.13517 -0.00000 0.00000 0.00000 0.00000 3.13517 D77 -3.13069 0.00000 0.00001 -0.00002 -0.00001 -3.13071 D78 0.00092 0.00000 0.00001 -0.00000 0.00000 0.00092 D79 -3.08376 -0.00000 0.00002 -0.00027 -0.00025 -3.08401 D80 0.05812 -0.00000 0.00002 -0.00026 -0.00024 0.05787 D81 0.06837 -0.00000 0.00002 -0.00029 -0.00027 0.06810 D82 -3.07294 -0.00000 0.00002 -0.00028 -0.00026 -3.07320 D83 -3.13888 0.00000 -0.00000 0.00000 0.00000 -3.13888 D84 0.00765 0.00000 0.00000 -0.00002 -0.00002 0.00764 D85 0.00243 -0.00000 0.00000 -0.00001 -0.00001 0.00242 D86 -3.13423 -0.00000 0.00000 -0.00003 -0.00002 -3.13425 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00220 0.00000 -0.00000 0.00001 0.00001 -0.00220 D90 3.14067 0.00000 -0.00000 0.00001 0.00000 3.14068 D91 -0.00082 -0.00000 -0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13595 0.00000 -0.00000 0.00002 0.00002 3.13597 D94 -0.00411 0.00000 -0.00000 0.00002 0.00001 -0.00410 D95 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D97 3.13902 -0.00000 -0.00000 0.00001 0.00001 3.13903 D98 -0.00214 -0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 -0.00000 0.00000 0.00000 -3.14076 D102 0.00014 0.00000 -0.00000 0.00001 0.00001 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14053 -0.00000 0.00000 -0.00001 -0.00001 -3.14053 D106 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000884 0.000006 NO RMS Displacement 0.000162 0.000004 NO Predicted change in Energy=-7.739267D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190294 5.354451 7.722071 2 9 0 -0.344271 7.429887 1.434983 3 9 0 2.934647 10.161111 4.812013 4 8 0 2.704847 5.928726 5.037156 5 1 0 1.758560 5.737535 4.980393 6 7 0 5.193106 6.071924 1.651626 7 7 0 4.919371 8.139069 2.530885 8 7 0 4.746191 7.191170 3.479893 9 7 0 1.870658 7.727014 8.747106 10 7 0 -0.084176 9.144935 15.957597 11 6 0 5.185142 7.417275 1.457035 12 6 0 4.908840 5.969040 2.937604 13 6 0 4.398399 7.547494 4.833086 14 6 0 2.893409 7.321107 5.129239 15 6 0 2.002798 8.103248 4.109184 16 6 0 1.188231 7.402162 3.214054 17 6 0 0.434828 8.117662 2.294750 18 6 0 0.419752 9.513755 2.277963 19 6 0 1.253728 10.206794 3.140678 20 6 0 2.035129 9.495767 4.012651 21 6 0 2.540222 7.843605 6.467135 22 6 0 2.190847 7.122121 7.591751 23 6 0 1.766224 5.502511 9.344046 24 6 0 1.638437 6.849381 9.728932 25 6 0 1.271606 7.319092 11.074050 26 6 0 1.088947 6.426584 12.139402 27 6 0 0.740226 6.891773 13.397791 28 6 0 0.569617 8.267119 13.607271 29 6 0 0.752073 9.169076 12.548876 30 6 0 1.100199 8.693412 11.295474 31 6 0 0.209183 8.751057 14.903605 32 1 0 5.387017 7.879676 0.500065 33 1 0 4.812993 5.058590 3.511058 34 1 0 1.162466 6.319569 3.176944 35 1 0 -0.288109 10.011925 1.615092 36 1 0 2.549852 8.921477 6.592734 37 1 0 1.620347 4.619424 9.951563 38 1 0 1.221172 5.359309 12.000116 39 1 0 0.600982 6.196426 14.218086 40 1 0 0.619938 10.232783 12.713924 41 1 0 1.242511 9.382984 10.471162 42 1 0 4.653558 8.595491 4.974012 43 1 0 4.975210 6.932489 5.527939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089354 0.000000 3 F 5.668023 5.441987 0.000000 4 O 2.793443 4.952400 4.244595 0.000000 5 H 2.801776 4.455994 4.580345 0.967076 0.000000 6 N 6.810430 5.705571 5.640047 4.204016 4.794644 7 N 6.492332 5.423087 3.637490 4.008882 4.664567 8 N 5.282256 5.491033 3.725156 2.861105 3.645613 9 N 2.604212 7.646002 4.747827 4.206357 4.261305 10 N 9.346917 14.625845 11.591805 11.720864 11.640664 11 C 7.243966 5.529472 4.883569 4.602707 5.193943 12 C 5.537088 5.655716 4.998431 3.044229 3.761761 13 C 4.246340 5.835569 2.995666 2.351632 3.204123 14 C 3.329397 4.913444 2.857964 1.408105 1.953903 15 C 4.543567 3.621256 2.365821 2.466284 2.532836 16 C 5.051680 2.348281 3.635278 2.791924 2.493233 17 C 6.338203 1.348788 4.094068 4.179141 3.824912 18 C 7.076224 2.374205 3.628385 5.068258 4.832739 19 C 6.738809 3.629629 2.370851 4.899413 4.859391 20 C 5.561867 4.071090 1.375062 3.771195 3.890671 21 C 2.809484 5.814982 2.875036 2.395559 2.693869 22 C 1.772467 6.665384 4.185170 2.866067 2.987163 23 C 1.683021 8.409652 6.603567 4.428541 4.369985 24 C 2.562587 8.547381 6.068262 4.898734 4.878449 25 C 3.992438 9.774198 7.075018 6.358568 6.314357 26 C 4.677097 10.846442 8.428756 7.300745 7.223197 27 C 6.056389 12.023912 9.445614 8.642187 8.556977 28 C 6.763564 12.235225 9.302533 9.136419 9.068374 29 C 6.318060 11.302450 8.099803 8.410656 8.370808 30 C 5.010606 10.045511 6.895985 7.027441 7.003635 31 C 8.187562 13.544578 10.547826 10.561284 10.485802 32 H 8.291754 5.824435 5.460033 5.620093 6.150432 33 H 4.969781 6.044048 5.590742 2.744156 3.456801 34 H 4.758788 2.556852 4.535583 2.447874 1.986585 35 H 8.070299 2.588921 4.541884 6.110714 5.812444 36 H 3.758771 6.099441 2.203571 3.376449 3.655581 37 H 2.415727 9.180989 7.671548 5.200173 5.097235 38 H 4.386443 10.879336 8.812612 7.142012 7.050415 39 H 6.740404 12.877214 10.470861 9.422706 9.321241 40 H 7.154210 11.661922 8.234270 9.044585 9.017273 41 H 4.968388 9.380032 5.957749 6.602935 6.610912 42 H 4.911602 6.233912 2.330679 3.303498 4.068042 43 H 3.880744 6.730273 3.885930 2.530406 3.474846 6 7 8 9 10 6 N 0.000000 7 N 2.262988 0.000000 8 N 2.189750 1.352449 0.000000 9 N 8.007735 6.935838 6.024895 0.000000 10 N 15.554867 14.363977 13.521935 7.604147 0.000000 11 C 1.359374 1.320899 2.082247 8.014167 15.524716 12 C 1.321034 2.207840 1.346898 6.787587 14.301633 13 C 3.595908 2.433414 1.441894 4.662752 12.099588 14 C 4.352338 3.394853 2.483954 3.781501 11.377421 15 C 4.510425 3.316431 2.958733 4.655033 12.075821 16 C 4.499971 3.864086 3.574111 5.584434 12.924943 17 C 5.219182 4.490807 4.566268 6.621715 13.711238 18 C 5.918058 4.711720 5.055404 6.866395 13.693880 19 C 5.901959 4.252561 4.626700 6.161327 12.930233 20 C 5.222064 3.514984 3.597896 5.056738 12.136567 21 C 5.776310 4.608873 3.770356 2.379113 9.932260 22 C 6.738068 5.838784 4.841687 1.342856 8.902521 23 C 8.440443 7.956943 6.791176 2.305571 7.773691 24 C 8.859062 8.014968 6.987521 1.337217 6.858077 25 C 10.281812 9.325461 8.352265 2.437197 5.387102 26 C 11.267801 10.484672 9.431178 3.716162 4.831590 27 C 12.588593 11.709425 10.700565 4.858433 3.508416 28 C 13.005113 11.900549 11.007507 5.060199 2.592689 29 C 12.168203 10.898965 10.105026 4.217135 3.509882 30 C 10.799439 9.576607 8.754045 2.832263 4.831356 31 C 14.409448 13.253098 12.390274 6.458455 1.162797 32 H 2.152130 2.100049 3.124751 8.966704 16.445975 33 H 2.151469 3.234410 2.133854 6.572217 13.985593 34 H 4.316710 4.224016 3.700615 5.788708 13.148455 35 H 6.750456 5.609288 6.064513 7.794017 14.370132 36 H 6.286596 4.767117 4.184214 2.555262 9.730811 37 H 9.152230 8.850871 7.633301 3.342228 7.710907 38 H 11.107444 10.538979 9.400834 4.075529 5.629969 39 H 13.379799 12.610036 11.553401 5.821202 3.491280 40 H 12.672847 11.250024 10.561473 4.855803 3.492936 41 H 10.215407 8.838248 8.121433 2.471675 5.649577 42 H 4.206870 2.499570 2.052582 4.768125 11.974436 43 H 3.976663 3.231297 2.076983 4.542307 11.801273 11 12 13 14 15 11 C 0.000000 12 C 2.089452 0.000000 13 C 3.468954 2.518912 0.000000 14 C 4.329707 3.270063 1.550469 0.000000 15 C 4.199020 3.791112 2.563553 1.563792 0.000000 16 C 4.366079 3.996648 3.598273 2.565567 1.398678 17 C 4.874197 5.004660 4.741112 3.835811 2.398105 18 C 5.270493 5.757781 5.120984 4.365370 2.801595 19 C 5.106083 5.599968 4.452537 3.869124 2.433929 20 C 4.557838 4.674585 3.170793 2.590860 1.396234 21 C 5.681413 4.645635 2.492111 1.479091 2.432318 22 C 6.832837 5.511639 3.558717 2.568493 3.623017 23 C 8.806831 7.150957 5.608838 4.726779 5.850093 24 C 9.018087 7.588984 5.663397 4.791102 5.769447 25 C 10.383274 9.014093 6.984170 6.162064 7.046907 26 C 11.483607 9.973666 8.098837 7.293740 8.254134 27 C 12.752061 11.297977 9.336293 8.555085 9.451983 28 C 13.025111 11.745289 9.600195 8.841492 9.607003 29 C 12.072690 10.949680 8.686693 7.940487 8.598180 30 C 10.728941 9.580289 7.345319 6.566680 7.266756 31 C 14.399632 13.153387 10.973307 10.236605 10.961580 32 H 1.081832 3.133812 4.456768 5.287658 4.952642 33 H 3.149746 1.080257 2.848559 3.379689 4.186276 34 H 4.510540 3.770341 3.836909 2.794762 2.180995 35 H 6.059180 6.715820 6.196149 5.450851 3.887389 36 H 5.965130 5.257536 2.898503 2.195686 2.671477 37 H 9.627707 7.863286 6.518433 5.672265 6.812980 38 H 11.450102 9.803050 8.139364 7.338527 8.390885 39 H 13.614309 12.077194 10.213911 9.440724 10.382242 40 H 12.469391 11.495678 9.143038 8.436467 8.971553 41 H 10.033088 9.047181 6.716886 5.959275 6.533799 42 H 3.746986 3.333223 1.087779 2.178594 2.831388 43 H 4.105039 2.764502 1.092594 2.154966 3.495537 16 17 18 19 20 16 C 0.000000 17 C 1.387327 0.000000 18 C 2.434266 1.396275 0.000000 19 C 2.806356 2.398054 1.385676 0.000000 20 C 2.395449 2.722374 2.370424 1.369848 0.000000 21 C 3.550393 4.681515 4.983468 4.278439 3.001541 22 C 4.499766 5.668591 6.090405 5.495949 4.297488 23 C 6.443567 7.635719 8.236055 7.802225 6.666496 24 C 6.553770 7.637034 8.006312 7.404412 6.311624 25 C 7.860877 8.855169 9.105677 8.442602 7.428609 26 C 8.979056 10.010234 10.355019 9.761873 8.738376 27 C 10.206356 11.174685 11.429263 10.791729 9.825396 28 C 10.447478 11.314311 11.398674 10.666766 9.783354 29 C 9.510580 10.312770 10.282067 9.478539 8.638292 30 C 8.184402 9.043630 9.080280 8.295457 7.386297 31 C 11.807780 12.626771 12.650411 11.898601 11.068042 32 H 5.022306 5.272732 5.523121 5.428848 5.117144 33 H 4.326597 5.477742 6.377272 6.269734 5.258961 34 H 1.083535 2.130930 3.400384 3.888465 3.398261 35 H 3.398105 2.138411 1.090246 2.177762 3.378186 36 H 3.946873 4.857171 4.848234 3.904954 2.692875 37 H 7.302355 8.501171 9.180416 8.817101 7.695546 38 H 9.020489 10.120325 10.602922 10.098951 9.031744 39 H 11.085458 12.078274 12.393710 11.799072 10.820967 40 H 9.928892 10.633306 10.462617 9.594238 8.846361 41 H 7.522781 8.313069 8.235445 7.376638 6.507944 42 H 4.065708 5.020403 5.102647 4.185242 2.931020 43 H 4.462720 5.698527 6.162587 5.501774 4.184563 21 22 23 24 25 21 C 0.000000 22 C 1.381074 0.000000 23 C 3.788986 2.423629 0.000000 24 C 3.527183 2.224205 1.406601 0.000000 25 C 4.807096 3.606966 2.556859 1.471236 0.000000 26 C 6.024015 4.730653 3.021031 2.508198 1.401752 27 C 7.223570 5.988944 4.406309 3.777446 2.421722 28 C 7.419177 6.334499 5.220154 4.265427 2.794414 29 C 6.476259 5.552763 4.974247 3.757487 2.422285 30 C 5.109668 4.168457 3.799146 2.478750 1.402556 31 C 8.799503 7.748783 6.624661 5.695295 4.224306 32 H 6.611464 7.815460 9.847693 10.014257 11.360459 33 H 4.654051 5.271231 6.595728 7.207406 8.651598 34 H 3.878949 4.603496 6.250220 6.590584 7.960856 35 H 6.020248 7.086370 9.181058 8.918950 9.957707 36 H 1.085208 2.089163 4.457928 3.867816 4.927854 37 H 4.835572 3.486785 1.081757 2.241116 2.944453 38 H 6.206892 4.845767 2.715197 2.748218 2.168154 39 H 8.157886 6.876983 5.059206 4.653511 3.405154 40 H 6.958307 6.195210 5.919925 4.625464 3.406384 41 H 4.481739 3.781779 4.074646 2.669608 2.150342 42 H 2.694612 3.884369 6.082797 5.894838 7.090645 43 H 2.764305 3.471017 5.187013 5.365566 6.680232 26 27 28 29 30 26 C 0.000000 27 C 1.386200 0.000000 28 C 2.410791 1.401631 0.000000 29 C 2.793280 2.430413 1.402503 0.000000 30 C 2.418852 2.791992 2.409905 1.385086 0.000000 31 C 3.717255 2.450801 1.429893 2.452391 3.716967 32 H 12.492359 13.744815 13.969835 12.973785 11.643875 33 H 9.496749 10.848755 11.412029 10.727037 9.359162 34 H 8.963398 10.245555 10.627141 9.804143 8.458696 35 H 11.203215 12.232122 12.148760 11.015444 9.867911 36 H 6.254938 7.328250 7.318008 6.226471 4.926386 37 H 2.887014 4.220742 5.270096 5.310298 4.321346 38 H 1.084417 2.129143 3.385681 3.877566 3.409897 39 H 2.147559 1.084334 2.159131 3.412585 3.876314 40 H 3.877782 3.412403 2.159730 1.084515 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291767 9.443350 9.556126 8.539856 7.252367 43 H 7.685728 8.937075 9.298714 8.492983 7.168056 31 32 33 34 35 31 C 0.000000 32 H 15.330729 0.000000 33 H 12.830414 4.165827 0.000000 34 H 12.013969 5.238936 3.876603 0.000000 35 H 13.357457 6.164157 7.358767 4.263454 0.000000 36 H 8.635876 6.801137 5.435111 4.512469 5.832668 37 H 6.601856 10.684000 7.201803 6.999686 10.110292 38 H 4.578027 12.488302 9.222566 8.875466 11.479263 39 H 2.673870 14.626126 11.561841 11.056095 13.197877 40 H 2.675619 13.320679 11.359874 10.322865 11.138105 41 H 4.594959 10.902277 8.938221 7.911797 9.009347 42 H 10.879958 4.589832 3.830839 4.538391 6.140741 43 H 10.673581 5.132861 2.757829 4.521046 7.245399 36 37 38 39 40 36 H 0.000000 37 H 5.536549 0.000000 38 H 6.610160 2.214349 0.000000 39 H 8.328865 4.661466 2.450468 0.000000 40 H 6.550806 6.335713 4.962031 4.307556 0.000000 41 H 4.118779 4.806688 4.304430 4.960358 2.477848 42 H 2.674342 7.055883 8.462877 10.374574 8.880149 43 H 3.312435 6.014468 7.645703 9.756757 9.027664 41 42 43 41 H 0.000000 42 H 6.517212 0.000000 43 H 6.661338 1.782097 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149075 0.0583596 0.0551932 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6063661528 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000171 -0.000087 0.000033 Rot= 1.000000 0.000001 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2322 1647. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1955 1849. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762664 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 -0.000000144 0.000001453 -0.000001905 2 9 -0.000002408 0.000000708 0.000000118 3 9 -0.000001700 -0.000001006 -0.000002108 4 8 0.000001396 0.000002965 0.000000670 5 1 -0.000003073 -0.000000092 0.000000429 6 7 -0.000002854 0.000000221 -0.000001538 7 7 -0.000000540 0.000000879 0.000001196 8 7 -0.000001526 0.000000776 -0.000002120 9 7 -0.000000684 0.000001135 0.000004281 10 7 0.000003006 -0.000000279 -0.000000626 11 6 -0.000001508 -0.000003863 0.000000159 12 6 -0.000000028 -0.000000341 0.000000513 13 6 0.000001792 0.000000758 -0.000000965 14 6 -0.000005250 -0.000005895 0.000000394 15 6 -0.000000903 0.000004272 -0.000003204 16 6 -0.000000983 -0.000002095 0.000000819 17 6 0.000000628 0.000003562 0.000002833 18 6 -0.000001565 -0.000000761 -0.000000948 19 6 -0.000001974 -0.000000642 -0.000001850 20 6 0.000003772 -0.000000001 0.000005487 21 6 0.000001739 0.000001156 0.000000969 22 6 0.000001360 -0.000003934 -0.000002958 23 6 -0.000000384 -0.000001856 0.000001762 24 6 0.000000989 0.000002428 -0.000002651 25 6 0.000001466 -0.000000292 -0.000000291 26 6 0.000000262 0.000000927 0.000001898 27 6 0.000001934 -0.000000361 -0.000001687 28 6 0.000001909 0.000000462 0.000000029 29 6 0.000001949 -0.000001177 0.000000392 30 6 0.000001266 0.000000834 0.000000661 31 6 0.000001779 0.000001056 0.000002370 32 1 -0.000001535 -0.000000452 -0.000000689 33 1 -0.000001316 -0.000001256 -0.000001686 34 1 -0.000001175 0.000000510 -0.000001238 35 1 0.000000078 0.000001857 0.000000750 36 1 -0.000000136 -0.000000213 0.000000579 37 1 -0.000000123 0.000000117 0.000000132 38 1 0.000000684 -0.000000438 -0.000000156 39 1 0.000001365 -0.000000095 0.000000692 40 1 0.000002121 0.000000579 0.000000646 41 1 0.000001413 0.000000090 0.000000297 42 1 -0.000000998 -0.000000181 -0.000000305 43 1 -0.000000100 -0.000001516 -0.000001151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005895 RMS 0.000001778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002878 RMS 0.000000788 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= -9.39D-10 DEPred=-7.74D-10 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.05D-04 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00037 0.00309 0.00386 0.00677 0.01141 Eigenvalues --- 0.01186 0.01501 0.01537 0.01696 0.01786 Eigenvalues --- 0.01808 0.01854 0.02004 0.02062 0.02064 Eigenvalues --- 0.02089 0.02127 0.02131 0.02158 0.02170 Eigenvalues --- 0.02172 0.02200 0.02206 0.02218 0.02221 Eigenvalues --- 0.02294 0.02339 0.02397 0.02441 0.02514 Eigenvalues --- 0.02518 0.02804 0.03862 0.04726 0.04786 Eigenvalues --- 0.05518 0.06228 0.06608 0.07267 0.07497 Eigenvalues --- 0.07793 0.08463 0.09488 0.11879 0.12963 Eigenvalues --- 0.15238 0.15692 0.15915 0.15979 0.15996 Eigenvalues --- 0.16004 0.16006 0.16010 0.16054 0.16092 Eigenvalues --- 0.16285 0.16826 0.19359 0.22004 0.22050 Eigenvalues --- 0.22353 0.23013 0.23617 0.23659 0.23821 Eigenvalues --- 0.23934 0.23997 0.24308 0.24936 0.25044 Eigenvalues --- 0.25073 0.25165 0.25742 0.25833 0.26295 Eigenvalues --- 0.27774 0.28112 0.31998 0.32989 0.34367 Eigenvalues --- 0.34695 0.34772 0.34970 0.35221 0.35318 Eigenvalues --- 0.35363 0.35423 0.35450 0.35527 0.35740 Eigenvalues --- 0.35821 0.35917 0.36496 0.37624 0.39177 Eigenvalues --- 0.40238 0.40901 0.41554 0.41703 0.42371 Eigenvalues --- 0.43179 0.44178 0.45079 0.45552 0.46264 Eigenvalues --- 0.46472 0.46605 0.46812 0.47051 0.48576 Eigenvalues --- 0.48956 0.50756 0.51553 0.51852 0.52162 Eigenvalues --- 0.53774 0.54241 0.55274 0.56055 0.57054 Eigenvalues --- 0.60556 0.66692 1.26561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.73943793D-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= 3.71656036D-04 Quartic linear search produced a step of 0.20649. Iteration 1 RMS(Cart)= 0.00015290 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 3.34948 -0.00000 -0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 0.00000 -0.00000 0.00000 0.00000 3.18045 R3 2.54884 0.00000 0.00000 0.00000 0.00000 2.54884 R4 2.59849 -0.00000 -0.00000 -0.00001 -0.00001 2.59848 R5 1.82751 0.00000 0.00000 0.00001 0.00001 1.82751 R6 2.66093 -0.00000 0.00000 -0.00000 -0.00000 2.66093 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 -0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 0.00000 2.72478 R13 2.53763 0.00000 -0.00000 0.00001 0.00001 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92996 0.00000 0.00000 0.00001 0.00001 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06471 R21 2.95514 0.00000 -0.00001 -0.00000 -0.00001 2.95513 R22 2.79508 -0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63858 -0.00000 -0.00000 -0.00001 -0.00001 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 -0.00000 -0.00000 -0.00000 2.60985 R32 2.05075 -0.00000 0.00000 0.00000 0.00000 2.05075 R33 2.65809 0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04423 -0.00000 0.00000 0.00000 0.00000 2.04423 R35 2.78023 -0.00000 -0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 0.00000 -0.00000 0.00000 -0.00000 2.64893 R37 2.65045 0.00000 -0.00000 -0.00000 -0.00000 2.65045 R38 2.61954 -0.00000 0.00000 -0.00000 -0.00000 2.61954 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 0.00000 -0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65035 -0.00000 -0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 -0.00000 0.00000 0.00000 0.00000 2.61744 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55400 -0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90749 -0.00000 -0.00000 -0.00001 -0.00001 1.90748 A3 1.78766 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 -0.00000 -0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 -0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 -0.00000 -0.00000 2.15142 A11 2.12131 -0.00000 0.00000 -0.00000 0.00000 2.12131 A12 1.92544 -0.00000 -0.00000 -0.00000 -0.00000 1.92544 A13 2.21617 -0.00000 0.00000 -0.00001 -0.00001 2.21616 A14 2.14158 0.00000 0.00000 0.00001 0.00001 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90753 -0.00000 -0.00000 -0.00000 -0.00001 1.90752 A18 1.92156 -0.00000 0.00000 -0.00001 -0.00001 1.92155 A19 1.88471 0.00000 0.00000 0.00001 0.00001 1.88471 A20 1.91354 0.00000 -0.00000 0.00000 0.00000 1.91354 A21 1.83576 0.00000 -0.00000 0.00000 0.00000 1.83576 A22 1.95589 0.00000 -0.00000 -0.00000 -0.00000 1.95589 A23 1.95680 -0.00000 -0.00000 -0.00000 -0.00000 1.95679 A24 1.93392 -0.00000 -0.00000 -0.00002 -0.00002 1.93390 A25 1.93155 -0.00000 -0.00000 -0.00003 -0.00003 1.93151 A26 1.85183 0.00000 0.00001 0.00004 0.00005 1.85188 A27 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05913 0.00000 -0.00000 0.00000 0.00000 2.05913 A30 2.07354 -0.00000 0.00000 -0.00000 0.00000 2.07354 A31 2.13718 0.00000 -0.00000 0.00000 -0.00000 2.13718 A32 2.07109 -0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 A34 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A35 2.12881 0.00000 0.00000 0.00000 0.00001 2.12882 A36 2.07841 -0.00000 -0.00000 -0.00001 -0.00001 2.07841 A37 2.06144 0.00000 0.00000 0.00001 0.00001 2.06145 A38 2.14215 -0.00000 0.00000 -0.00000 -0.00000 2.14215 A39 2.07148 0.00000 0.00000 0.00001 0.00001 2.07149 A40 2.04602 0.00000 -0.00000 0.00001 0.00001 2.04602 A41 2.08523 -0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15134 -0.00000 -0.00000 -0.00001 -0.00001 2.15133 A43 2.22993 -0.00000 0.00000 -0.00001 -0.00001 2.22993 A44 2.04142 0.00000 0.00000 0.00001 0.00001 2.04143 A45 2.01183 0.00000 -0.00000 -0.00000 -0.00001 2.01182 A46 1.96698 0.00000 -0.00000 0.00000 0.00000 1.96698 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12422 -0.00000 -0.00000 -0.00000 -0.00000 2.12422 A49 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 0.00000 -0.00000 0.00001 0.00000 2.09832 A51 2.23414 0.00000 0.00000 -0.00000 -0.00000 2.23414 A52 1.99518 0.00000 -0.00000 0.00000 0.00000 1.99518 A53 2.10024 -0.00000 -0.00000 0.00000 -0.00000 2.10024 A54 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 A55 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A56 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08057 -0.00000 -0.00000 0.00000 0.00000 2.08057 A58 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A59 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A60 2.06867 0.00000 -0.00000 0.00000 0.00000 2.06867 A61 2.08931 0.00000 0.00000 0.00000 0.00000 2.08931 A62 2.09885 -0.00000 -0.00000 0.00000 0.00000 2.09885 A63 2.09503 -0.00000 -0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 -0.00000 -0.00000 -0.00000 -0.00000 2.09720 A65 2.09240 0.00000 0.00000 0.00000 0.00000 2.09241 A66 2.09358 -0.00000 -0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A68 2.09447 -0.00000 -0.00000 -0.00000 -0.00000 2.09447 A69 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 0.00000 -0.00000 0.00000 0.00000 2.09744 A73 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14131 -0.00000 -0.00000 0.00000 0.00000 3.14132 D1 -0.00680 -0.00000 -0.00000 -0.00000 -0.00000 -0.00681 D2 3.08055 0.00000 0.00000 0.00000 0.00001 3.08055 D3 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D4 3.13671 0.00000 0.00000 -0.00001 -0.00001 3.13670 D5 -2.88436 -0.00000 -0.00001 -0.00007 -0.00008 -2.88444 D6 -0.78174 -0.00000 -0.00002 -0.00009 -0.00010 -0.78184 D7 1.29858 0.00000 -0.00001 -0.00004 -0.00004 1.29854 D8 0.00209 -0.00000 -0.00000 -0.00001 -0.00001 0.00209 D9 3.13606 -0.00000 0.00000 -0.00001 -0.00001 3.13606 D10 -0.00443 0.00000 -0.00000 0.00002 0.00002 -0.00441 D11 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D12 -0.00379 0.00000 -0.00000 0.00002 0.00002 -0.00378 D13 -3.11441 0.00000 0.00000 0.00002 0.00002 -3.11438 D14 0.00103 -0.00000 0.00000 -0.00001 -0.00001 0.00103 D15 -3.13308 -0.00000 0.00000 -0.00001 -0.00000 -3.13308 D16 0.00546 -0.00000 0.00000 -0.00003 -0.00002 0.00544 D17 -3.13795 -0.00000 0.00000 -0.00000 -0.00000 -3.13795 D18 3.11284 -0.00000 -0.00000 -0.00003 -0.00003 3.11281 D19 -0.03057 -0.00000 -0.00000 -0.00000 -0.00001 -0.03057 D20 1.78150 -0.00000 -0.00000 -0.00002 -0.00002 1.78148 D21 -0.33489 0.00000 -0.00000 -0.00001 -0.00001 -0.33491 D22 -2.41203 0.00000 -0.00000 -0.00001 -0.00001 -2.41205 D23 -1.32249 -0.00000 0.00000 -0.00002 -0.00001 -1.32251 D24 2.84430 0.00000 -0.00000 -0.00001 -0.00001 2.84429 D25 0.76716 -0.00000 0.00000 -0.00001 -0.00001 0.76715 D26 0.01008 0.00000 0.00000 0.00001 0.00001 0.01009 D27 -3.07962 -0.00000 -0.00001 0.00000 -0.00000 -3.07962 D28 -0.00883 -0.00000 0.00000 -0.00001 -0.00001 -0.00883 D29 -3.14100 -0.00000 -0.00000 -0.00001 -0.00001 -3.14101 D30 1.14122 0.00000 -0.00001 0.00006 0.00004 1.14127 D31 -0.97582 0.00000 -0.00001 0.00006 0.00005 -0.97577 D32 -3.02513 -0.00000 -0.00002 0.00004 0.00002 -3.02511 D33 -3.05037 0.00000 -0.00001 0.00005 0.00004 -3.05033 D34 1.11577 0.00000 -0.00001 0.00006 0.00005 1.11582 D35 -0.93354 -0.00000 -0.00002 0.00003 0.00002 -0.93352 D36 -0.96170 0.00000 -0.00001 0.00006 0.00005 -0.96166 D37 -3.07875 0.00000 -0.00001 0.00006 0.00006 -3.07869 D38 1.15513 -0.00000 -0.00001 0.00004 0.00002 1.15516 D39 -0.04196 -0.00000 -0.00000 -0.00004 -0.00004 -0.04200 D40 -3.12977 -0.00000 -0.00001 -0.00003 -0.00004 -3.12981 D41 2.00267 0.00000 -0.00001 -0.00005 -0.00005 2.00261 D42 -1.08515 0.00000 -0.00001 -0.00004 -0.00005 -1.08520 D43 -2.18300 -0.00000 -0.00001 -0.00006 -0.00007 -2.18307 D44 1.01238 -0.00000 -0.00001 -0.00006 -0.00007 1.01231 D45 0.11193 -0.00000 0.00001 0.00007 0.00008 0.11202 D46 -3.02594 -0.00000 0.00001 0.00004 0.00005 -3.02589 D47 -1.93172 -0.00000 0.00002 0.00009 0.00011 -1.93161 D48 1.21359 -0.00000 0.00002 0.00006 0.00007 1.21367 D49 2.25240 0.00000 0.00002 0.00010 0.00011 2.25252 D50 -0.88547 0.00000 0.00001 0.00007 0.00008 -0.88539 D51 -3.11151 0.00000 -0.00000 -0.00000 -0.00001 -3.11152 D52 -0.02701 -0.00000 -0.00000 -0.00000 -0.00000 -0.02701 D53 -0.02153 -0.00000 -0.00000 -0.00001 -0.00001 -0.02154 D54 3.06297 -0.00000 0.00000 -0.00001 -0.00001 3.06296 D55 0.05265 0.00000 0.00000 -0.00000 -0.00000 0.05265 D56 -3.12647 -0.00000 0.00001 -0.00000 0.00000 -3.12647 D57 -3.03615 0.00000 -0.00000 0.00000 0.00000 -3.03614 D58 0.06792 -0.00000 0.00001 0.00000 0.00001 0.06793 D59 3.13897 0.00000 -0.00000 -0.00000 -0.00000 3.13897 D60 -0.05198 0.00000 -0.00000 0.00001 0.00001 -0.05197 D61 0.05228 0.00000 -0.00001 0.00000 -0.00001 0.05228 D62 -3.13867 0.00000 -0.00000 0.00002 0.00001 -3.13866 D63 -3.10964 -0.00000 0.00000 0.00000 0.00000 -3.10964 D64 0.08277 -0.00000 0.00000 -0.00001 -0.00001 0.08276 D65 0.08204 -0.00000 0.00000 -0.00001 -0.00001 0.08202 D66 -3.00874 -0.00000 0.00000 -0.00002 -0.00002 -3.00876 D67 -0.03614 0.00000 0.00000 0.00001 0.00001 -0.03613 D68 3.05217 0.00000 0.00000 0.00002 0.00002 3.05219 D69 3.06468 -0.00000 0.00000 -0.00000 -0.00000 3.06468 D70 -0.03858 0.00000 -0.00001 -0.00000 -0.00001 -0.03858 D71 0.07746 -0.00000 -0.00001 -0.00006 -0.00007 0.07739 D72 -3.12295 -0.00000 -0.00001 -0.00005 -0.00006 -3.12301 D73 -3.06780 -0.00000 -0.00001 -0.00003 -0.00004 -3.06783 D74 0.01497 -0.00000 -0.00000 -0.00002 -0.00003 0.01495 D75 0.00354 0.00000 -0.00000 0.00001 0.00001 0.00354 D76 3.13517 0.00000 0.00000 0.00001 0.00001 3.13518 D77 -3.13071 -0.00000 -0.00000 0.00002 0.00002 -3.13069 D78 0.00092 0.00000 0.00000 0.00002 0.00002 0.00094 D79 -3.08401 -0.00000 -0.00005 0.00015 0.00009 -3.08392 D80 0.05787 -0.00000 -0.00005 0.00014 0.00009 0.05797 D81 0.06810 -0.00000 -0.00006 0.00015 0.00009 0.06819 D82 -3.07320 -0.00000 -0.00005 0.00014 0.00009 -3.07311 D83 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13888 D84 0.00764 0.00000 -0.00000 0.00001 0.00001 0.00764 D85 0.00242 -0.00000 -0.00000 0.00000 0.00000 0.00242 D86 -3.13425 -0.00000 -0.00001 0.00001 0.00001 -3.13424 D87 3.13911 -0.00000 -0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D89 -0.00220 0.00000 0.00000 -0.00000 -0.00000 -0.00220 D90 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D93 3.13597 0.00000 0.00000 -0.00001 -0.00001 3.13596 D94 -0.00410 0.00000 0.00000 -0.00001 -0.00001 -0.00410 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 -0.00000 0.00000 -0.00001 -0.00000 3.13903 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00126 -0.00000 -0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D104 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14053 0.00000 -0.00000 0.00000 0.00000 -3.14053 D106 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000642 0.000006 NO RMS Displacement 0.000153 0.000004 NO Predicted change in Energy=-5.011646D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190177 5.354452 7.722069 2 9 0 -0.344030 7.429903 1.434647 3 9 0 2.934520 10.161115 4.812043 4 8 0 2.704670 5.928727 5.037153 5 1 0 1.758373 5.737564 4.980406 6 7 0 5.193108 6.071964 1.651712 7 7 0 4.919391 8.139090 2.531023 8 7 0 4.746145 7.191166 3.479993 9 7 0 1.870572 7.727016 8.747119 10 7 0 -0.083967 9.144915 15.957692 11 6 0 5.185184 7.417320 1.457163 12 6 0 4.908802 5.969049 2.937679 13 6 0 4.398284 7.547453 4.833179 14 6 0 2.893261 7.321103 5.129237 15 6 0 2.002758 8.103252 4.109101 16 6 0 1.188289 7.402170 3.213877 17 6 0 0.434972 8.117677 2.294507 18 6 0 0.419890 9.513765 2.277724 19 6 0 1.253773 10.206795 3.140535 20 6 0 2.035095 9.495771 4.012585 21 6 0 2.540053 7.843608 6.467124 22 6 0 2.190725 7.122120 7.591752 23 6 0 1.766165 5.502509 9.344060 24 6 0 1.638393 6.849382 9.728951 25 6 0 1.271619 7.319090 11.074082 26 6 0 1.089114 6.426588 12.139464 27 6 0 0.740444 6.891770 13.397869 28 6 0 0.569732 8.267105 13.607336 29 6 0 0.752035 9.169056 12.548912 30 6 0 1.100112 8.693399 11.295493 31 6 0 0.209348 8.751040 14.903689 32 1 0 5.387107 7.879743 0.500213 33 1 0 4.812912 5.058580 3.511098 34 1 0 1.162539 6.319578 3.176751 35 1 0 -0.287891 10.011944 1.614775 36 1 0 2.549652 8.921480 6.592724 37 1 0 1.620300 4.619424 9.951582 38 1 0 1.221429 5.359320 12.000187 39 1 0 0.601321 6.196427 14.218189 40 1 0 0.619819 10.232755 12.713950 41 1 0 1.242306 9.382970 10.471158 42 1 0 4.653460 8.595440 4.974155 43 1 0 4.975040 6.932406 5.528040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089526 0.000000 3 F 5.668007 5.441986 0.000000 4 O 2.793433 4.952389 4.244598 0.000000 5 H 2.801775 4.456065 4.580336 0.967079 0.000000 6 N 6.810408 5.705350 5.640042 4.204052 4.794730 7 N 6.492286 5.422969 3.637492 4.008913 4.664637 8 N 5.282206 5.490931 3.725177 2.861140 3.645679 9 N 2.604214 7.646240 4.747805 4.206353 4.261295 10 N 9.346915 14.626268 11.591782 11.720858 11.640664 11 C 7.243931 5.529274 4.883556 4.602737 5.194021 12 C 5.537060 5.655568 4.998445 3.044275 3.761850 13 C 4.246254 5.835527 2.995711 2.351639 3.204138 14 C 3.329388 4.913439 2.857969 1.408104 1.953898 15 C 4.543629 3.621259 2.365821 2.466277 2.532859 16 C 5.051803 2.348283 3.635276 2.791913 2.493298 17 C 6.338343 1.348791 4.094065 4.179132 3.824968 18 C 7.076347 2.374201 3.628388 5.068251 4.832776 19 C 6.738882 3.629622 2.370851 4.899401 4.859401 20 C 5.561910 4.071094 1.375057 3.771190 3.890678 21 C 2.809483 5.815059 2.875020 2.395555 2.693840 22 C 1.772465 6.665557 4.185153 2.866060 2.987147 23 C 1.683021 8.409909 6.603548 4.428532 4.369987 24 C 2.562588 8.547660 6.068238 4.898726 4.878444 25 C 3.992436 9.774524 7.074990 6.358558 6.314353 26 C 4.677092 10.846827 8.428720 7.300733 7.223211 27 C 6.056383 12.024323 9.445581 8.642176 8.556989 28 C 6.763561 12.235613 9.302509 9.136411 9.068372 29 C 6.318059 11.302783 8.099788 8.410650 8.370791 30 C 5.010605 10.045808 6.895967 7.027434 7.003613 31 C 8.187560 13.544988 10.547805 10.561278 10.485802 32 H 8.291723 5.824213 5.460011 5.620121 6.150510 33 H 4.969764 6.043912 5.590767 2.744209 3.456891 34 H 4.758931 2.556853 4.535582 2.447862 1.986688 35 H 8.070446 2.588925 4.541884 6.110709 5.812486 36 H 3.758767 6.099504 2.203553 3.376448 3.655545 37 H 2.415730 9.181261 7.671530 5.200167 5.097243 38 H 4.386433 10.879734 8.812567 7.141993 7.050440 39 H 6.740398 12.877659 10.470824 9.422694 9.321264 40 H 7.154211 11.662232 8.234264 9.044582 9.017247 41 H 4.968390 9.380270 5.957742 6.602932 6.610875 42 H 4.911497 6.233899 2.330746 3.303500 4.068049 43 H 3.880614 6.730222 3.885993 2.530399 3.474838 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352449 0.000000 9 N 8.007699 6.935773 6.024838 0.000000 10 N 15.554794 14.363868 13.521837 7.604145 0.000000 11 C 1.359373 1.320899 2.082245 8.014114 15.524622 12 C 1.321035 2.207841 1.346897 6.787553 14.301559 13 C 3.595906 2.433414 1.441894 4.662671 12.099473 14 C 4.352335 3.394851 2.483962 3.781498 11.377417 15 C 4.510347 3.316378 2.958691 4.655130 12.075950 16 C 4.499820 3.863995 3.574028 5.584603 12.925192 17 C 5.219002 4.490703 4.566182 6.621916 13.711570 18 C 5.917897 4.711624 5.055334 6.866587 13.694212 19 C 5.901846 4.252489 4.626653 6.161455 12.930454 20 C 5.221994 3.514935 3.597868 5.056815 12.136684 21 C 5.776298 4.608844 3.770341 2.379112 9.932258 22 C 6.738042 5.838734 4.841642 1.342859 8.902521 23 C 8.440405 7.956875 6.791106 2.305573 7.773689 24 C 8.859016 8.014890 6.987447 1.337215 6.858076 25 C 10.281754 9.325368 8.352179 2.437193 5.387104 26 C 11.267718 10.484551 9.431060 3.716154 4.831592 27 C 12.588507 11.709301 10.700446 4.858426 3.508420 28 C 13.005045 11.900446 11.007413 5.060197 2.592691 29 C 12.168158 10.898888 10.104962 4.217136 3.509881 30 C 10.799400 9.576538 8.753987 2.832263 4.831357 31 C 14.409379 13.252993 12.390180 6.458455 1.162796 32 H 2.152128 2.100050 3.124750 8.966649 16.445880 33 H 2.151468 3.234413 2.133858 6.572201 13.985537 34 H 4.316544 4.223923 3.700521 5.788885 13.148716 35 H 6.750272 5.609178 6.064433 7.794241 14.370546 36 H 6.286589 4.767096 4.184216 2.555252 9.730801 37 H 9.152195 8.850804 7.633232 3.342229 7.710898 38 H 11.107342 10.538838 9.400691 4.075515 5.629975 39 H 13.379699 12.609897 11.553265 5.821195 3.491284 40 H 12.672816 11.249966 10.561429 4.855807 3.492932 41 H 10.215392 8.838208 8.121409 2.471682 5.649577 42 H 4.206873 2.499573 2.052583 4.768006 11.974274 43 H 3.976661 3.231299 2.076980 4.542202 11.801118 11 12 13 14 15 11 C 0.000000 12 C 2.089451 0.000000 13 C 3.468952 2.518910 0.000000 14 C 4.329699 3.270073 1.550476 0.000000 15 C 4.198943 3.791061 2.563542 1.563787 0.000000 16 C 4.365941 3.996540 3.598237 2.565561 1.398678 17 C 4.874029 5.004541 4.741081 3.835806 2.398106 18 C 5.270335 5.757681 5.120972 4.365370 2.801599 19 C 5.105968 5.599900 4.452538 3.869118 2.433925 20 C 4.557763 4.674546 3.170801 2.590857 1.396234 21 C 5.681387 4.645635 2.492089 1.479091 2.432360 22 C 6.832797 5.511616 3.558644 2.568488 3.623093 23 C 8.806778 7.150911 5.608733 4.726771 5.850182 24 C 9.018024 7.588935 5.663293 4.791095 5.769546 25 C 10.383197 9.014032 6.984058 6.162055 7.047016 26 C 11.483506 9.973575 8.098688 7.293723 8.254252 27 C 12.751956 11.297884 9.336147 8.555071 9.452107 28 C 13.025024 11.745219 9.600080 8.841486 9.607126 29 C 12.072626 10.949637 8.686614 7.940489 8.598293 30 C 10.728883 9.580253 7.345246 6.566681 7.266861 31 C 14.399542 13.153316 10.973193 10.236602 10.961709 32 H 1.081832 3.133811 4.456768 5.287646 4.952560 33 H 3.149745 1.080258 2.848561 3.379710 4.186240 34 H 4.510399 3.770214 3.836857 2.794754 2.180995 35 H 6.058999 6.715705 6.196134 5.450853 3.887395 36 H 5.965108 5.257546 2.898515 2.195693 2.671511 37 H 9.627657 7.863241 6.518328 5.672258 6.813069 38 H 11.449982 9.802935 8.139186 7.338500 8.391000 39 H 13.614190 12.077085 10.213747 9.440707 10.382373 40 H 12.469342 11.495653 9.142986 8.436476 8.971662 41 H 10.033054 9.047174 6.716854 5.959285 6.533891 42 H 3.746990 3.333221 1.087781 2.178597 2.831394 43 H 4.105039 2.764492 1.092595 2.154979 3.495531 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434267 1.396270 0.000000 19 C 2.806348 2.398044 1.385675 0.000000 20 C 2.395449 2.722376 2.370433 1.369850 0.000000 21 C 3.550458 4.681583 4.983532 4.278477 3.001565 22 C 4.499899 5.668739 6.090543 5.496037 4.297543 23 C 6.443740 7.635926 8.236245 7.802344 6.666565 24 C 6.553957 7.637261 8.006527 7.404552 6.311703 25 C 7.861086 8.855432 9.105930 8.442768 7.428700 26 C 8.979293 10.010538 10.355310 9.762060 8.738475 27 C 10.206604 11.175009 11.429578 10.791932 9.825503 28 C 10.447713 11.314619 11.398979 10.666969 9.783463 29 C 9.510787 10.313038 10.282337 9.478723 8.638395 30 C 8.184593 9.043872 9.080521 8.295620 7.386389 31 C 11.808025 12.627095 12.650734 11.898816 11.068158 32 H 5.022163 5.272546 5.522936 5.428713 5.117058 33 H 4.326505 5.477639 6.377188 6.269682 5.258937 34 H 1.083535 2.130931 3.400384 3.888457 3.398261 35 H 3.398111 2.138414 1.090247 2.177760 3.378193 36 H 3.946925 4.857226 4.848290 3.904990 2.692897 37 H 7.302532 8.501387 9.180613 8.817223 7.695616 38 H 9.020730 10.120637 10.603215 10.099133 9.031837 39 H 11.085722 12.078621 12.394045 11.799287 10.821078 40 H 9.929086 10.633556 10.462874 9.594417 8.846463 41 H 7.522939 8.313265 8.235644 7.376778 6.508026 42 H 4.065695 5.020400 5.102664 4.185272 2.931049 43 H 4.462680 5.698493 6.162578 5.501785 4.184582 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788984 2.423628 0.000000 24 C 3.527179 2.224203 1.406603 0.000000 25 C 4.807089 3.606963 2.556858 1.471233 0.000000 26 C 6.024003 4.730645 3.021027 2.508194 1.401752 27 C 7.223560 5.988938 4.406304 3.777442 2.421721 28 C 7.419174 6.334498 5.220150 4.265424 2.794414 29 C 6.476261 5.552766 4.974244 3.757485 2.422284 30 C 5.109669 4.168459 3.799144 2.478749 1.402555 31 C 8.799502 7.748784 6.624659 5.695294 4.224308 32 H 6.611433 7.815419 9.847644 10.014195 11.360382 33 H 4.654069 5.271224 6.595694 7.207374 8.651554 34 H 3.879016 4.603636 6.250412 6.590786 7.961078 35 H 6.020320 7.086527 9.181285 8.919206 9.958013 36 H 1.085208 2.089158 4.457921 3.867804 4.927839 37 H 4.835571 3.486785 1.081758 2.241117 2.944450 38 H 6.206870 4.845751 2.715190 2.748210 2.168153 39 H 8.157873 6.876975 5.059202 4.653507 3.405155 40 H 6.958316 6.195217 5.919923 4.625465 3.406384 41 H 4.481749 3.781788 4.074647 2.669611 2.150343 42 H 2.694568 3.884270 6.082661 5.894696 7.090489 43 H 2.764296 3.470924 5.186858 5.365423 6.680078 26 27 28 29 30 26 C 0.000000 27 C 1.386199 0.000000 28 C 2.410790 1.401630 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791992 2.409906 1.385087 0.000000 31 C 3.717257 2.450804 1.429895 2.452391 3.716969 32 H 12.492261 13.744712 13.969747 12.973718 11.643815 33 H 9.496674 10.848678 11.411977 10.727013 9.359145 34 H 8.963652 10.245819 10.627388 9.804358 8.458894 35 H 11.203571 12.232509 12.149136 11.015773 9.868202 36 H 6.254917 7.328230 7.317996 6.226467 4.926380 37 H 2.887011 4.220735 5.270087 5.310288 4.321339 38 H 1.084419 2.129146 3.385683 3.877565 3.409896 39 H 2.147560 1.084334 2.159131 3.412583 3.876315 40 H 3.877781 3.412401 2.159729 1.084516 2.147631 41 H 3.398074 3.876026 3.396045 2.145504 1.084091 42 H 8.291571 9.443154 9.555964 8.539736 7.252254 43 H 7.685519 8.936871 9.298558 8.492880 7.167962 31 32 33 34 35 31 C 0.000000 32 H 15.330638 0.000000 33 H 12.830361 4.165824 0.000000 34 H 12.014226 5.238793 3.876484 0.000000 35 H 13.357857 6.163938 7.358672 4.263460 0.000000 36 H 8.635867 6.801107 5.435141 4.512521 5.832730 37 H 6.601848 10.683955 7.201768 6.999885 10.110530 38 H 4.578033 12.488187 9.222463 8.875730 11.479623 39 H 2.673873 14.626010 11.561747 11.056377 13.198292 40 H 2.675616 13.320626 11.359868 10.323064 11.138419 41 H 4.594961 10.902239 8.938233 7.911959 9.009585 42 H 10.879797 4.589838 3.830840 4.538363 6.140755 43 H 10.673427 5.132864 2.757818 4.520983 7.245388 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610130 2.214347 0.000000 39 H 8.328843 4.661459 2.450472 0.000000 40 H 6.550809 6.335703 4.962031 4.307554 0.000000 41 H 4.118783 4.806684 4.304430 4.960358 2.477850 42 H 2.674337 7.055746 8.462650 10.374356 8.880061 43 H 3.312473 6.014307 7.645449 9.756525 9.027600 41 42 43 41 H 0.000000 42 H 6.517148 0.000000 43 H 6.661305 1.782102 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149169 0.0583588 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6062657876 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000096 0.000055 -0.000040 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 4.44D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2843 2598. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 6 cycles NFock= 6 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 -0.000000031 0.000000634 -0.000001101 2 9 -0.000002153 0.000000723 0.000000770 3 9 -0.000000060 0.000000053 -0.000000835 4 8 -0.000001448 0.000001478 0.000000203 5 1 -0.000000590 -0.000000147 -0.000000213 6 7 -0.000001030 -0.000000015 0.000000149 7 7 -0.000002164 -0.000000241 0.000000418 8 7 0.000000293 0.000000547 0.000000086 9 7 -0.000000312 0.000000450 0.000002472 10 7 0.000002556 0.000000268 0.000000855 11 6 -0.000001007 -0.000002659 -0.000001263 12 6 -0.000003191 -0.000001073 -0.000001734 13 6 0.000001944 0.000000788 -0.000002026 14 6 -0.000000612 -0.000004617 0.000000754 15 6 -0.000002600 0.000004867 -0.000003653 16 6 -0.000000946 -0.000001278 0.000000995 17 6 0.000000048 0.000000461 0.000001348 18 6 -0.000001083 0.000001908 -0.000000173 19 6 -0.000000146 -0.000000253 -0.000000346 20 6 0.000000183 -0.000001269 0.000002885 21 6 0.000000311 0.000001370 0.000002090 22 6 0.000000551 -0.000002144 -0.000003117 23 6 -0.000000664 -0.000000597 0.000002178 24 6 0.000001610 0.000000712 -0.000002997 25 6 0.000000703 -0.000000851 0.000000911 26 6 0.000000535 0.000000096 0.000001685 27 6 0.000001733 -0.000001403 -0.000000552 28 6 0.000001477 0.000001018 0.000001300 29 6 0.000002102 -0.000000037 -0.000000408 30 6 0.000001116 0.000001653 0.000001192 31 6 0.000002683 -0.000000184 -0.000000424 32 1 -0.000001565 -0.000000347 -0.000000421 33 1 -0.000001311 -0.000000697 -0.000001261 34 1 -0.000000807 0.000000799 -0.000000352 35 1 0.000000112 0.000001212 0.000000789 36 1 0.000000368 -0.000000541 -0.000000151 37 1 -0.000000013 0.000000328 -0.000000073 38 1 0.000000519 0.000000272 0.000000196 39 1 0.000001403 0.000000124 0.000000271 40 1 0.000002213 0.000000217 0.000000440 41 1 0.000001391 -0.000000097 0.000000491 42 1 -0.000000878 -0.000000854 -0.000000454 43 1 -0.000001241 -0.000000672 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004867 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002783 RMS 0.000000505 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -6.54D-10 DEPred=-5.01D-10 R= 1.31D+00 Trust test= 1.31D+00 RLast= 3.96D-04 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00039 0.00276 0.00439 0.00640 0.01137 Eigenvalues --- 0.01185 0.01497 0.01544 0.01685 0.01786 Eigenvalues --- 0.01808 0.01859 0.02009 0.02062 0.02065 Eigenvalues --- 0.02086 0.02127 0.02131 0.02139 0.02169 Eigenvalues --- 0.02172 0.02200 0.02206 0.02211 0.02224 Eigenvalues --- 0.02297 0.02360 0.02397 0.02479 0.02513 Eigenvalues --- 0.02538 0.03110 0.03958 0.04776 0.04807 Eigenvalues --- 0.05508 0.06180 0.06635 0.07182 0.07369 Eigenvalues --- 0.07697 0.08463 0.09541 0.11387 0.12747 Eigenvalues --- 0.14814 0.15744 0.15916 0.15947 0.15984 Eigenvalues --- 0.16002 0.16005 0.16010 0.16020 0.16096 Eigenvalues --- 0.16290 0.16732 0.19383 0.21514 0.22042 Eigenvalues --- 0.22369 0.22996 0.23274 0.23639 0.23814 Eigenvalues --- 0.23906 0.23953 0.24326 0.24896 0.25043 Eigenvalues --- 0.25110 0.25186 0.25536 0.25845 0.26626 Eigenvalues --- 0.27641 0.28119 0.31863 0.32699 0.34316 Eigenvalues --- 0.34512 0.34771 0.34971 0.35220 0.35317 Eigenvalues --- 0.35359 0.35388 0.35445 0.35532 0.35771 Eigenvalues --- 0.35842 0.35895 0.36501 0.37689 0.39279 Eigenvalues --- 0.40245 0.40827 0.41408 0.41717 0.42374 Eigenvalues --- 0.43122 0.44230 0.45217 0.45531 0.46460 Eigenvalues --- 0.46570 0.46614 0.47009 0.47283 0.48944 Eigenvalues --- 0.48967 0.50761 0.51475 0.51998 0.52168 Eigenvalues --- 0.53615 0.54252 0.55021 0.56568 0.58106 Eigenvalues --- 0.60983 0.66013 1.26820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.96553198D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68318 0.69678 -0.37996 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008546 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 3.34947 -0.00000 0.00000 -0.00001 -0.00000 3.34947 R2 3.18045 0.00000 -0.00000 0.00001 0.00000 3.18045 R3 2.54884 0.00000 -0.00000 0.00000 0.00000 2.54885 R4 2.59848 -0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 -0.00000 0.00000 0.00000 1.82752 R6 2.66093 -0.00000 0.00000 -0.00001 -0.00001 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 -0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 -0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 -0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06471 -0.00000 -0.00000 0.00000 0.00000 2.06471 R21 2.95513 0.00000 -0.00001 0.00002 0.00001 2.95514 R22 2.79508 0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63850 -0.00000 0.00000 -0.00001 -0.00000 2.63850 R25 2.62167 -0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 0.00000 -0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 0.00000 2.60985 R32 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05075 R33 2.65810 -0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04423 -0.00000 0.00000 -0.00000 -0.00000 2.04423 R35 2.78023 0.00000 -0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 -0.00000 0.00000 0.00000 2.65045 R38 2.61954 -0.00000 0.00000 -0.00000 -0.00000 2.61954 R39 2.04925 -0.00000 -0.00000 0.00000 -0.00000 2.04925 R40 2.64870 0.00000 -0.00000 0.00000 0.00000 2.64870 R41 2.04910 -0.00000 -0.00000 0.00000 0.00000 2.04910 R42 2.65034 0.00000 -0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 0.00000 2.70211 R44 2.61744 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R46 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 A1 1.55400 0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 0.00000 -0.00000 0.00000 0.00000 1.90748 A3 1.78766 -0.00000 -0.00000 0.00000 0.00000 1.78766 A4 1.78568 -0.00000 -0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 -0.00000 0.00000 1.91556 A6 2.11322 -0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 -0.00000 -0.00000 -0.00000 2.25390 A8 1.95787 -0.00000 0.00000 -0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 0.00000 -0.00000 0.00000 0.00000 2.15142 A11 2.12131 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 -0.00000 0.00000 -0.00001 -0.00000 2.21616 A14 2.14159 0.00000 -0.00000 0.00001 0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 0.00000 -0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 0.00000 -0.00000 -0.00000 -0.00000 1.90752 A18 1.92155 -0.00000 0.00000 -0.00001 -0.00000 1.92155 A19 1.88471 -0.00000 -0.00000 0.00000 -0.00000 1.88471 A20 1.91354 0.00000 -0.00000 0.00000 0.00000 1.91355 A21 1.83576 0.00000 -0.00000 0.00001 0.00000 1.83577 A22 1.95589 0.00000 -0.00000 0.00000 0.00000 1.95589 A23 1.95679 -0.00000 0.00000 0.00000 0.00000 1.95680 A24 1.93390 -0.00000 0.00000 -0.00001 -0.00001 1.93389 A25 1.93151 -0.00000 0.00000 -0.00001 -0.00000 1.93151 A26 1.85188 0.00000 -0.00000 0.00000 0.00000 1.85188 A27 2.09258 -0.00000 0.00000 -0.00001 -0.00001 2.09258 A28 2.13027 -0.00000 -0.00000 0.00000 0.00000 2.13027 A29 2.05913 0.00000 -0.00000 0.00001 0.00000 2.05913 A30 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 0.00000 -0.00000 0.00001 0.00000 2.13718 A32 2.07109 0.00000 0.00000 -0.00000 -0.00000 2.07109 A33 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 0.00000 -0.00000 0.00000 0.00000 2.12882 A36 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06145 0.00000 -0.00000 0.00001 0.00000 2.06146 A38 2.14215 -0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07149 0.00000 -0.00000 0.00001 0.00000 2.07149 A40 2.04602 0.00000 -0.00000 0.00001 0.00001 2.04603 A41 2.08524 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0.00000 2.10963 A60 2.06867 -0.00000 -0.00000 0.00000 -0.00000 2.06867 A61 2.08931 -0.00000 0.00000 0.00000 0.00000 2.08931 A62 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A63 2.09503 0.00000 0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 0.00000 -0.00000 -0.00000 -0.00000 2.09720 A65 2.09241 -0.00000 -0.00000 0.00000 0.00000 2.09241 A66 2.09358 -0.00000 0.00000 -0.00000 0.00000 2.09358 A67 2.08834 0.00000 -0.00000 0.00000 0.00000 2.08834 A68 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A69 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A71 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A72 2.09744 0.00000 -0.00000 0.00000 -0.00000 2.09744 A73 3.14192 -0.00000 -0.00000 -0.00000 -0.00000 3.14192 A74 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 -0.00681 0.00000 -0.00000 0.00000 -0.00000 -0.00681 D2 3.08055 -0.00000 0.00001 -0.00000 0.00000 3.08056 D3 0.00181 -0.00000 0.00000 -0.00000 0.00000 0.00182 D4 3.13670 0.00000 0.00001 0.00000 0.00001 3.13671 D5 -2.88444 0.00000 0.00000 0.00000 0.00000 -2.88444 D6 -0.78184 -0.00000 0.00000 -0.00000 0.00000 -0.78184 D7 1.29854 0.00000 0.00000 0.00000 0.00000 1.29854 D8 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D9 3.13606 0.00000 0.00000 -0.00000 0.00000 3.13606 D10 -0.00441 -0.00000 -0.00001 -0.00000 -0.00001 -0.00442 D11 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D12 -0.00378 -0.00000 -0.00001 -0.00000 -0.00001 -0.00379 D13 -3.11438 -0.00000 -0.00001 0.00000 -0.00000 -3.11439 D14 0.00103 0.00000 0.00001 -0.00000 0.00000 0.00103 D15 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D16 0.00544 0.00000 0.00001 0.00000 0.00001 0.00545 D17 -3.13795 0.00000 0.00000 -0.00000 0.00000 -3.13795 D18 3.11281 0.00000 0.00001 -0.00000 0.00000 3.11282 D19 -0.03057 -0.00000 -0.00000 -0.00000 -0.00001 -0.03058 D20 1.78148 0.00000 0.00000 -0.00000 -0.00000 1.78148 D21 -0.33491 0.00000 -0.00000 0.00001 0.00000 -0.33491 D22 -2.41205 -0.00000 -0.00000 -0.00000 -0.00000 -2.41205 D23 -1.32251 0.00000 0.00001 0.00000 0.00001 -1.32250 D24 2.84429 0.00000 0.00000 0.00001 0.00001 2.84430 D25 0.76715 -0.00000 0.00000 0.00000 0.00001 0.76715 D26 0.01009 -0.00000 -0.00000 -0.00000 -0.00000 0.01008 D27 -3.07962 0.00000 -0.00001 0.00000 -0.00001 -3.07963 D28 -0.00883 -0.00000 0.00001 0.00000 0.00001 -0.00883 D29 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D30 1.14127 -0.00000 -0.00004 0.00002 -0.00002 1.14125 D31 -0.97577 -0.00000 -0.00003 0.00002 -0.00002 -0.97579 D32 -3.02511 -0.00000 -0.00004 0.00003 -0.00001 -3.02512 D33 -3.05033 0.00000 -0.00003 0.00002 -0.00001 -3.05034 D34 1.11582 0.00000 -0.00003 0.00002 -0.00001 1.11580 D35 -0.93352 -0.00000 -0.00003 0.00002 -0.00001 -0.93353 D36 -0.96166 -0.00000 -0.00004 0.00002 -0.00001 -0.96167 D37 -3.07869 -0.00000 -0.00003 0.00002 -0.00001 -3.07871 D38 1.15516 -0.00000 -0.00003 0.00003 -0.00001 1.15515 D39 -0.04200 0.00000 0.00001 -0.00002 -0.00001 -0.04201 D40 -3.12981 0.00000 0.00000 -0.00001 -0.00001 -3.12982 D41 2.00261 0.00000 0.00000 -0.00001 -0.00001 2.00261 D42 -1.08520 0.00000 -0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18307 -0.00000 0.00001 -0.00002 -0.00001 -2.18308 D44 1.01231 -0.00000 0.00000 -0.00001 -0.00001 1.01230 D45 0.11202 -0.00000 -0.00000 -0.00002 -0.00002 0.11200 D46 -3.02589 -0.00000 0.00000 -0.00001 -0.00001 -3.02589 D47 -1.93161 -0.00000 0.00000 -0.00002 -0.00002 -1.93164 D48 1.21367 -0.00000 0.00000 -0.00002 -0.00001 1.21365 D49 2.25252 0.00000 -0.00000 -0.00001 -0.00001 2.25250 D50 -0.88539 0.00000 -0.00000 -0.00000 -0.00000 -0.88539 D51 -3.11152 0.00000 -0.00001 0.00001 0.00000 -3.11151 D52 -0.02701 -0.00000 0.00000 -0.00001 -0.00001 -0.02702 D53 -0.02154 0.00000 -0.00000 0.00000 0.00000 -0.02154 D54 3.06296 -0.00000 0.00001 -0.00001 -0.00001 3.06295 D55 0.05265 0.00000 0.00000 -0.00000 0.00000 0.05265 D56 -3.12647 -0.00000 0.00001 -0.00003 -0.00001 -3.12648 D57 -3.03614 0.00000 -0.00000 0.00001 0.00001 -3.03614 D58 0.06793 -0.00000 0.00001 -0.00002 -0.00001 0.06791 D59 3.13897 0.00000 -0.00000 0.00001 0.00001 3.13897 D60 -0.05197 0.00000 -0.00001 0.00001 0.00001 -0.05196 D61 0.05228 0.00000 -0.00001 0.00003 0.00002 0.05229 D62 -3.13866 0.00000 -0.00001 0.00003 0.00002 -3.13864 D63 -3.10964 -0.00000 0.00000 -0.00001 -0.00001 -3.10964 D64 0.08276 -0.00000 0.00001 -0.00001 -0.00001 0.08275 D65 0.08202 -0.00000 0.00001 -0.00002 -0.00001 0.08201 D66 -3.00876 -0.00000 0.00001 -0.00002 -0.00001 -3.00877 D67 -0.03613 -0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05219 0.00000 -0.00000 0.00000 0.00000 3.05219 D69 3.06468 -0.00000 0.00000 -0.00001 -0.00001 3.06468 D70 -0.03858 0.00000 -0.00001 0.00002 0.00001 -0.03857 D71 0.07739 0.00000 0.00000 0.00001 0.00001 0.07741 D72 -3.12301 -0.00000 0.00001 0.00001 0.00002 -3.12300 D73 -3.06783 0.00000 -0.00000 0.00001 0.00001 -3.06783 D74 0.01495 -0.00000 0.00001 0.00000 0.00001 0.01495 D75 0.00354 0.00000 -0.00001 0.00000 -0.00001 0.00354 D76 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D77 -3.13069 -0.00000 -0.00001 -0.00001 -0.00002 -3.13071 D78 0.00094 -0.00000 -0.00000 -0.00001 -0.00001 0.00093 D79 -3.08392 -0.00000 -0.00012 -0.00001 -0.00014 -3.08406 D80 0.05797 -0.00000 -0.00012 -0.00001 -0.00013 0.05783 D81 0.06819 -0.00000 -0.00013 -0.00001 -0.00014 0.06804 D82 -3.07311 -0.00000 -0.00013 -0.00001 -0.00014 -3.07325 D83 -3.13888 -0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00764 -0.00000 -0.00001 -0.00000 -0.00001 0.00763 D85 0.00242 0.00000 -0.00000 -0.00000 -0.00000 0.00242 D86 -3.13424 -0.00000 -0.00001 -0.00000 -0.00001 -3.13426 D87 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D93 3.13596 0.00000 0.00001 0.00000 0.00001 3.13597 D94 -0.00410 0.00000 0.00001 0.00000 0.00001 -0.00410 D95 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 -0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00214 D99 0.00127 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000526 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-2.066666D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190232 5.354451 7.722079 2 9 0 -0.344039 7.429844 1.434665 3 9 0 2.934465 10.161130 4.812047 4 8 0 2.704709 5.928732 5.037159 5 1 0 1.758415 5.737550 4.980419 6 7 0 5.193119 6.071980 1.651711 7 7 0 4.919357 8.139112 2.530996 8 7 0 4.746146 7.191197 3.479981 9 7 0 1.870588 7.727010 8.747123 10 7 0 -0.084000 9.144926 15.957678 11 6 0 5.185161 7.417332 1.457143 12 6 0 4.908819 5.969076 2.937681 13 6 0 4.398289 7.547493 4.833164 14 6 0 2.893274 7.321109 5.129240 15 6 0 2.002745 8.103246 4.109110 16 6 0 1.188290 7.402143 3.213888 17 6 0 0.434956 8.117634 2.294519 18 6 0 0.419849 9.513722 2.277729 19 6 0 1.253717 10.206768 3.140541 20 6 0 2.035051 9.495764 4.012598 21 6 0 2.540072 7.843609 6.467131 22 6 0 2.190754 7.122116 7.591758 23 6 0 1.766213 5.502503 9.344071 24 6 0 1.638416 6.849376 9.728956 25 6 0 1.271628 7.319086 11.074084 26 6 0 1.088968 6.426575 12.139433 27 6 0 0.740288 6.891760 13.397833 28 6 0 0.569720 8.267109 13.607331 29 6 0 0.752176 9.169068 12.548941 30 6 0 1.100262 8.693408 11.295526 31 6 0 0.209325 8.751048 14.903679 32 1 0 5.387066 7.879748 0.500186 33 1 0 4.812956 5.058611 3.511110 34 1 0 1.162569 6.319551 3.176754 35 1 0 -0.287936 10.011890 1.614777 36 1 0 2.549659 8.921481 6.592734 37 1 0 1.620371 4.619416 9.951595 38 1 0 1.221158 5.359295 12.000131 39 1 0 0.601043 6.196410 14.218126 40 1 0 0.620072 10.232778 12.714002 41 1 0 1.242573 9.382986 10.471218 42 1 0 4.653437 8.595490 4.974126 43 1 0 4.975068 6.932469 5.528027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089525 0.000000 3 F 5.668010 5.441987 0.000000 4 O 2.793436 4.952389 4.244603 0.000000 5 H 2.801773 4.456068 4.580339 0.967079 0.000000 6 N 6.810400 5.705350 5.640069 4.204041 4.794719 7 N 6.492288 5.422945 3.637519 4.008902 4.664625 8 N 5.282210 5.490924 3.725196 2.861134 3.645675 9 N 2.604213 7.646236 4.747799 4.206352 4.261291 10 N 9.346920 14.626245 11.591760 11.720859 11.640658 11 C 7.243929 5.529259 4.883588 4.602726 5.194009 12 C 5.537052 5.655565 4.998464 3.044263 3.761839 13 C 4.246267 5.835521 2.995717 2.351641 3.204141 14 C 3.329388 4.913441 2.857976 1.408101 1.953897 15 C 4.543631 3.621259 2.365821 2.466280 2.532863 16 C 5.051804 2.348283 3.635278 2.791914 2.493300 17 C 6.338343 1.348791 4.094065 4.179132 3.824971 18 C 7.076351 2.374200 3.628388 5.068253 4.832780 19 C 6.738883 3.629620 2.370850 4.899401 4.859402 20 C 5.561907 4.071097 1.375055 3.771191 3.890679 21 C 2.809483 5.815068 2.875022 2.395554 2.693842 22 C 1.772463 6.665558 4.185153 2.866058 2.987144 23 C 1.683023 8.409905 6.603549 4.428536 4.369984 24 C 2.562588 8.547651 6.068233 4.898727 4.878438 25 C 3.992438 9.774510 7.074981 6.358559 6.314347 26 C 4.677098 10.846756 8.428722 7.300737 7.223184 27 C 6.056388 12.024254 9.445576 8.642178 8.556964 28 C 6.763565 12.235594 9.302492 9.136412 9.068366 29 C 6.318061 11.302819 8.099759 8.410649 8.370804 30 C 5.010608 10.045853 6.895941 7.027434 7.003630 31 C 8.187566 13.544967 10.547784 10.561279 10.485797 32 H 8.291720 5.824194 5.460045 5.620109 6.150497 33 H 4.969755 6.043919 5.590784 2.744202 3.456884 34 H 4.758939 2.556851 4.535585 2.447865 1.986698 35 H 8.070452 2.588928 4.541881 6.110712 5.812494 36 H 3.758765 6.099520 2.203554 3.376447 3.655550 37 H 2.415731 9.181259 7.671532 5.200171 5.097241 38 H 4.386440 10.879618 8.812581 7.142000 7.050396 39 H 6.740403 12.877554 10.470825 9.422696 9.321228 40 H 7.154213 11.662307 8.234224 9.044580 9.017273 41 H 4.968392 9.380372 5.957703 6.602931 6.610913 42 H 4.911513 6.233881 2.330743 3.303500 4.068048 43 H 3.880633 6.730222 3.885993 2.530408 3.474847 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007697 6.935781 6.024842 0.000000 10 N 15.554795 14.363879 13.521845 7.604143 0.000000 11 C 1.359372 1.320900 2.082245 8.014119 15.524630 12 C 1.321035 2.207841 1.346898 6.787548 14.301559 13 C 3.595906 2.433414 1.441893 4.662679 12.099484 14 C 4.352335 3.394851 2.483963 3.781497 11.377413 15 C 4.510359 3.316377 2.958697 4.655125 12.075934 16 C 4.499820 3.863977 3.574023 5.584600 12.925177 17 C 5.219006 4.490683 4.566176 6.621913 13.711548 18 C 5.917904 4.711610 5.055332 6.866589 13.694191 19 C 5.901862 4.252489 4.626656 6.161452 12.930429 20 C 5.222018 3.514950 3.597881 5.056804 12.136655 21 C 5.776296 4.608848 3.770341 2.379111 9.932254 22 C 6.738036 5.838738 4.841644 1.342860 8.902521 23 C 8.440402 7.956885 6.791115 2.305574 7.773694 24 C 8.859015 8.014900 6.987455 1.337214 6.858078 25 C 10.281755 9.325381 8.352188 2.437192 5.387105 26 C 11.267746 10.484595 9.431103 3.716157 4.831592 27 C 12.588531 11.709340 10.700484 4.858428 3.508420 28 C 13.005047 11.900459 11.007422 5.060196 2.592691 29 C 12.168136 10.898872 10.104939 4.217131 3.509881 30 C 10.799376 9.576519 8.753962 2.832257 4.831357 31 C 14.409381 13.253005 12.390188 6.458453 1.162796 32 H 2.152127 2.100050 3.124749 8.966656 16.445890 33 H 2.151466 3.234414 2.133860 6.572193 13.985536 34 H 4.316524 4.223892 3.700506 5.788890 13.148715 35 H 6.750276 5.609158 6.064427 7.794246 14.370527 36 H 6.286592 4.767104 4.184217 2.555248 9.730790 37 H 9.152188 8.850811 7.633238 3.342231 7.710911 38 H 11.107394 10.538908 9.400764 4.075524 5.629974 39 H 13.379739 12.609954 11.553322 5.821198 3.491285 40 H 12.672777 11.249929 10.561385 4.855800 3.492932 41 H 10.215345 8.838161 8.121352 2.471671 5.649577 42 H 4.206875 2.499575 2.052584 4.768020 11.974289 43 H 3.976658 3.231298 2.076978 4.542210 11.801133 11 12 13 14 15 11 C 0.000000 12 C 2.089451 0.000000 13 C 3.468952 2.518909 0.000000 14 C 4.329700 3.270068 1.550478 0.000000 15 C 4.198949 3.791068 2.563542 1.563793 0.000000 16 C 4.365931 3.996537 3.598232 2.565562 1.398679 17 C 4.874020 5.004539 4.741075 3.835808 2.398105 18 C 5.270333 5.757682 5.120965 4.365375 2.801599 19 C 5.105980 5.599907 4.452533 3.869122 2.433921 20 C 4.557787 4.674561 3.170801 2.590861 1.396232 21 C 5.681389 4.645627 2.492088 1.479091 2.432365 22 C 6.832798 5.511607 3.558651 2.568487 3.623093 23 C 8.806782 7.150909 5.608751 4.726774 5.850182 24 C 9.018030 7.588932 5.663307 4.791095 5.769541 25 C 10.383205 9.014031 6.984072 6.162054 7.047007 26 C 11.483541 9.973605 8.098742 7.293731 8.254230 27 C 12.751988 11.297910 9.336194 8.555075 9.452083 28 C 13.025033 11.745219 9.600093 8.841484 9.607113 29 C 12.072610 10.949609 8.686590 7.940479 8.598293 30 C 10.728865 9.580222 7.345217 6.566671 7.266866 31 C 14.399551 13.153316 10.973205 10.236599 10.961694 32 H 1.081832 3.133811 4.456767 5.287648 4.952566 33 H 3.149743 1.080258 2.848564 3.379707 4.186251 34 H 4.510369 3.770196 3.836851 2.794756 2.180998 35 H 6.058991 6.715704 6.196126 5.450858 3.887395 36 H 5.965117 5.257542 2.898510 2.195695 2.671519 37 H 9.627657 7.863235 6.518344 5.672260 6.813070 38 H 11.450041 9.802994 8.139275 7.338517 8.390969 39 H 13.614238 12.077129 10.213815 9.440716 10.382341 40 H 12.469308 11.495606 9.142936 8.436461 8.971670 41 H 10.033012 9.047117 6.716787 5.959268 6.533913 42 H 3.746992 3.333224 1.087781 2.178596 2.831382 43 H 4.105037 2.764491 1.092595 2.154980 3.495533 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396270 0.000000 19 C 2.806346 2.398041 1.385674 0.000000 20 C 2.395452 2.722378 2.370437 1.369852 0.000000 21 C 3.550464 4.681591 4.983544 4.278485 3.001565 22 C 4.499899 5.668741 6.090549 5.496040 4.297538 23 C 6.443739 7.635924 8.236246 7.802342 6.666559 24 C 6.553951 7.637254 8.006524 7.404545 6.311691 25 C 7.861077 8.855420 9.105922 8.442757 7.428683 26 C 8.979251 10.010481 10.355259 9.762021 8.738446 27 C 10.206563 11.174953 11.429526 10.791892 9.825471 28 C 10.447700 11.314602 11.398964 10.666950 9.783439 29 C 9.510806 10.313065 10.282364 9.478732 8.638382 30 C 8.184618 9.043907 9.080558 8.295636 7.386382 31 C 11.808011 12.627075 12.650715 11.898794 11.068130 32 H 5.022151 5.272534 5.522932 5.428726 5.117084 33 H 4.326509 5.477645 6.377196 6.269691 5.258952 34 H 1.083535 2.130930 3.400383 3.888454 3.398263 35 H 3.398114 2.138417 1.090246 2.177758 3.378195 36 H 3.946937 4.857241 4.848310 3.905005 2.692902 37 H 7.302531 8.501385 9.180616 8.817222 7.695610 38 H 9.020664 10.120546 10.603134 10.099079 9.031804 39 H 11.085662 12.078538 12.393969 11.799231 10.821040 40 H 9.929126 10.633613 10.462931 9.594444 8.846456 41 H 7.522999 8.313348 8.235728 7.376826 6.508034 42 H 4.065680 5.020380 5.102644 4.185253 2.931036 43 H 4.462680 5.698491 6.162574 5.501779 4.184579 21 22 23 24 25 21 C 0.000000 22 C 1.381073 0.000000 23 C 3.788986 2.423630 0.000000 24 C 3.527178 2.224203 1.406604 0.000000 25 C 4.807088 3.606964 2.556860 1.471234 0.000000 26 C 6.024010 4.730651 3.021029 2.508197 1.401752 27 C 7.223563 5.988942 4.406307 3.777444 2.421722 28 C 7.419171 6.334499 5.220155 4.265427 2.794416 29 C 6.476251 5.552763 4.974249 3.757487 2.422285 30 C 5.109658 4.168456 3.799150 2.478751 1.402556 31 C 8.799498 7.748785 6.624664 5.695297 4.224310 32 H 6.611438 7.815421 9.847648 10.014202 11.360392 33 H 4.654060 5.271213 6.595690 7.207368 8.651551 34 H 3.879027 4.603644 6.250420 6.590789 7.961080 35 H 6.020333 7.086537 9.181290 8.919206 9.958008 36 H 1.085208 2.089157 4.457920 3.867800 4.927833 37 H 4.835573 3.486786 1.081758 2.241120 2.944457 38 H 6.206887 4.845762 2.715189 2.748214 2.168154 39 H 8.157881 6.876981 5.059203 4.653510 3.405155 40 H 6.958299 6.195212 5.919930 4.625466 3.406384 41 H 4.481729 3.781781 4.074654 2.669611 2.150343 42 H 2.694568 3.884281 6.082684 5.894716 7.090510 43 H 2.764289 3.470930 5.186882 5.365441 6.680096 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401630 0.000000 29 C 2.793277 2.430410 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385087 0.000000 31 C 3.717257 2.450805 1.429895 2.452391 3.716969 32 H 12.492295 13.744743 13.969757 12.973706 11.643800 33 H 9.496703 10.848703 11.411976 10.726984 9.359112 34 H 8.963620 10.245789 10.627389 9.804390 8.458932 35 H 11.203514 12.232451 12.149123 11.015812 9.868251 36 H 6.254922 7.328231 7.317987 6.226447 4.926360 37 H 2.887014 4.220740 5.270098 5.310302 4.321351 38 H 1.084419 2.129144 3.385681 3.877564 3.409896 39 H 2.147559 1.084335 2.159131 3.412582 3.876314 40 H 3.877780 3.412400 2.159728 1.084516 2.147631 41 H 3.398074 3.876026 3.396045 2.145503 1.084091 42 H 8.291638 9.443213 9.555983 8.539710 7.252223 43 H 7.685596 8.936938 9.298575 8.492845 7.167919 31 32 33 34 35 31 C 0.000000 32 H 15.330648 0.000000 33 H 12.830360 4.165823 0.000000 34 H 12.014226 5.238760 3.876479 0.000000 35 H 13.357841 6.163927 7.358679 4.263461 0.000000 36 H 8.635857 6.801119 5.435134 4.512536 5.832752 37 H 6.601861 10.683955 7.201760 6.999894 10.110537 38 H 4.578032 12.488243 9.222522 8.875670 11.479529 39 H 2.673874 14.626056 11.561790 11.056327 13.198204 40 H 2.675616 13.320596 11.359820 10.323118 11.138495 41 H 4.594960 10.902202 8.938174 7.912031 9.009690 42 H 10.879814 4.589840 3.830846 4.538348 6.140732 43 H 10.673442 5.132861 2.757822 4.520985 7.245383 36 37 38 39 40 36 H 0.000000 37 H 5.536542 0.000000 38 H 6.610146 2.214338 0.000000 39 H 8.328849 4.661462 2.450470 0.000000 40 H 6.550781 6.335718 4.962030 4.307554 0.000000 41 H 4.118750 4.806698 4.304430 4.960358 2.477849 42 H 2.674330 7.055768 8.462756 10.374441 8.880002 43 H 3.312458 6.014329 7.645577 9.756623 9.027528 41 42 43 41 H 0.000000 42 H 6.517067 0.000000 43 H 6.661207 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149163 0.0583588 0.0551927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6060360246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000121 -0.000068 0.000037 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 3.33D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2924 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2455 2232. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000156 -0.000000015 -0.000000191 2 9 -0.000001639 0.000000828 0.000000857 3 9 0.000000404 0.000000381 0.000000267 4 8 -0.000002219 0.000000121 -0.000000043 5 1 -0.000000017 0.000000073 -0.000000205 6 7 -0.000002063 -0.000000573 -0.000000010 7 7 -0.000000850 -0.000000318 -0.000000119 8 7 -0.000001274 -0.000000014 -0.000000179 9 7 0.000000216 0.000000142 0.000001043 10 7 0.000002455 0.000000414 0.000001239 11 6 -0.000001171 -0.000001306 -0.000001133 12 6 -0.000001287 -0.000001194 -0.000001628 13 6 0.000000831 -0.000000098 -0.000001556 14 6 -0.000000297 -0.000001451 0.000000359 15 6 -0.000001762 0.000002088 -0.000002160 16 6 -0.000000961 -0.000000151 0.000000577 17 6 -0.000000675 -0.000000091 0.000000554 18 6 -0.000001044 0.000002063 0.000000526 19 6 0.000000348 0.000000061 0.000000582 20 6 -0.000000502 -0.000000749 0.000000031 21 6 -0.000000167 0.000000421 0.000001756 22 6 0.000000300 -0.000000660 -0.000001835 23 6 -0.000000545 -0.000000022 0.000000928 24 6 0.000001300 0.000000111 -0.000001738 25 6 0.000000682 -0.000000562 0.000000950 26 6 0.000000857 -0.000000231 0.000000803 27 6 0.000001509 -0.000000920 0.000000294 28 6 0.000001530 0.000000717 0.000001246 29 6 0.000001955 0.000000430 -0.000000194 30 6 0.000001218 0.000001086 0.000000871 31 6 0.000002813 -0.000000418 -0.000000901 32 1 -0.000001601 -0.000000437 -0.000000480 33 1 -0.000001405 -0.000000415 -0.000000940 34 1 -0.000000855 0.000000732 0.000000354 35 1 -0.000000092 0.000000898 0.000000689 36 1 0.000000292 -0.000000361 -0.000000334 37 1 -0.000000000 0.000000219 -0.000000122 38 1 0.000000507 0.000000366 0.000000248 39 1 0.000001429 0.000000178 0.000000135 40 1 0.000002215 0.000000059 0.000000393 41 1 0.000001362 -0.000000059 0.000000450 42 1 -0.000000546 -0.000000889 -0.000000519 43 1 -0.000001096 -0.000000456 -0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002813 RMS 0.000000983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001281 RMS 0.000000314 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 DE= -1.79D-10 DEPred=-2.07D-10 R= 8.65D-01 Trust test= 8.65D-01 RLast= 2.92D-04 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00038 0.00336 0.00424 0.00637 0.01128 Eigenvalues --- 0.01187 0.01510 0.01550 0.01685 0.01786 Eigenvalues --- 0.01809 0.01864 0.01991 0.02040 0.02064 Eigenvalues --- 0.02070 0.02113 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02191 0.02200 0.02207 0.02222 Eigenvalues --- 0.02293 0.02343 0.02401 0.02470 0.02501 Eigenvalues --- 0.02523 0.03094 0.03941 0.04747 0.04838 Eigenvalues --- 0.05501 0.06183 0.06638 0.07086 0.07341 Eigenvalues --- 0.07646 0.08463 0.09452 0.11354 0.12773 Eigenvalues --- 0.14899 0.15731 0.15851 0.15923 0.15984 Eigenvalues --- 0.16003 0.16005 0.16011 0.16023 0.16103 Eigenvalues --- 0.16217 0.16747 0.19339 0.20734 0.22045 Eigenvalues --- 0.22343 0.22993 0.23184 0.23637 0.23815 Eigenvalues --- 0.23910 0.23948 0.24321 0.24872 0.25044 Eigenvalues --- 0.25088 0.25211 0.25513 0.25847 0.26706 Eigenvalues --- 0.27527 0.28117 0.31735 0.33209 0.34271 Eigenvalues --- 0.34441 0.34782 0.34972 0.35223 0.35316 Eigenvalues --- 0.35353 0.35377 0.35445 0.35532 0.35778 Eigenvalues --- 0.35855 0.35940 0.36453 0.37426 0.39298 Eigenvalues --- 0.39846 0.40973 0.41365 0.41723 0.42374 Eigenvalues --- 0.43113 0.44350 0.45275 0.45541 0.46477 Eigenvalues --- 0.46586 0.46624 0.47035 0.47622 0.48939 Eigenvalues --- 0.49294 0.50300 0.51505 0.52128 0.52213 Eigenvalues --- 0.53522 0.54218 0.54893 0.56499 0.59065 Eigenvalues --- 0.60398 0.65988 1.27099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.88848012D-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: 0.90486 0.09514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 0.00000 -0.00000 0.00000 0.00000 3.18046 R3 2.54885 0.00000 -0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82752 -0.00000 -0.00000 0.00000 -0.00000 1.82752 R6 2.66092 0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 -0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 -0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 -0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06471 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R21 2.95514 0.00000 -0.00000 0.00000 0.00000 2.95514 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 -0.00000 -0.00000 -0.00000 2.60985 R32 2.05075 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 -0.00000 -0.00000 0.00000 0.00000 2.65810 R34 2.04423 -0.00000 0.00000 -0.00000 -0.00000 2.04423 R35 2.78023 0.00000 -0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 -0.00000 0.00000 0.00000 2.65045 R38 2.61954 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 0.00000 -0.00000 0.00000 0.00000 2.64870 R41 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R42 2.65034 0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 -0.00000 0.00000 0.00000 2.04944 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55400 0.00000 -0.00000 0.00000 0.00000 1.55400 A2 1.90748 0.00000 -0.00000 0.00000 0.00000 1.90748 A3 1.78766 0.00000 -0.00000 0.00000 0.00000 1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 -0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A7 2.25390 0.00000 0.00000 -0.00000 -0.00000 2.25390 A8 1.95787 -0.00000 -0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 0.00000 -0.00000 0.00000 0.00000 2.01043 A10 2.15142 0.00000 -0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 -0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 -0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 0.00000 -0.00000 0.00000 0.00000 1.87873 A17 1.90752 0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 -0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 -0.00000 0.00000 0.00000 1.83577 A22 1.95589 0.00000 -0.00000 0.00000 0.00000 1.95589 A23 1.95680 -0.00000 -0.00000 0.00000 -0.00000 1.95680 A24 1.93389 -0.00000 0.00000 -0.00001 -0.00001 1.93389 A25 1.93151 -0.00000 0.00000 -0.00001 -0.00001 1.93151 A26 1.85188 0.00000 -0.00000 0.00001 0.00001 1.85189 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13027 -0.00000 -0.00000 0.00000 0.00000 2.13027 A29 2.05913 0.00000 -0.00000 0.00000 0.00000 2.05914 A30 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 -0.00000 -0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 -0.00000 -0.00000 0.00000 0.00000 2.12882 A36 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 A38 2.14214 0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07149 0.00000 -0.00000 0.00000 0.00000 2.07150 A40 2.04603 0.00000 -0.00000 0.00000 0.00000 2.04603 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22993 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 -0.00000 -0.00000 0.00000 0.00000 2.04143 A45 2.01182 0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 -0.00000 -0.00000 -0.00000 -0.00000 1.96698 A47 2.19069 0.00000 -0.00000 0.00000 0.00000 2.19069 A48 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A49 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95069 A50 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A51 2.23415 0.00000 -0.00000 0.00000 -0.00000 2.23415 A52 1.99518 0.00000 -0.00000 0.00000 0.00000 1.99519 A53 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A54 2.18772 -0.00000 -0.00000 -0.00000 -0.00000 2.18772 A55 2.12243 0.00000 -0.00000 0.00000 0.00000 2.12243 A56 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A57 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A58 2.10488 0.00000 -0.00000 0.00000 0.00000 2.10488 A59 2.10963 0.00000 -0.00000 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0.00182 D4 3.13671 0.00000 -0.00000 0.00000 0.00000 3.13671 D5 -2.88444 0.00000 -0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78184 -0.00000 -0.00000 -0.00001 -0.00001 -0.78185 D7 1.29854 0.00000 -0.00000 0.00000 0.00000 1.29854 D8 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D9 3.13606 0.00000 -0.00000 -0.00000 -0.00000 3.13606 D10 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D11 3.13907 0.00000 -0.00000 0.00000 0.00000 3.13907 D12 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D13 -3.11439 0.00000 0.00000 0.00000 0.00000 -3.11438 D14 0.00103 -0.00000 -0.00000 -0.00000 -0.00000 0.00103 D15 -3.13308 -0.00000 -0.00000 -0.00000 -0.00000 -3.13308 D16 0.00545 -0.00000 -0.00000 -0.00000 -0.00000 0.00545 D17 -3.13795 -0.00000 -0.00000 -0.00000 -0.00000 -3.13795 D18 3.11282 -0.00000 -0.00000 -0.00000 -0.00000 3.11281 D19 -0.03058 -0.00000 0.00000 -0.00000 -0.00000 -0.03058 D20 1.78148 0.00000 0.00000 0.00000 0.00000 1.78148 D21 -0.33491 0.00000 -0.00000 0.00000 0.00000 -0.33490 D22 -2.41205 -0.00000 0.00000 -0.00000 0.00000 -2.41205 D23 -1.32250 0.00000 -0.00000 0.00000 0.00000 -1.32250 D24 2.84430 0.00000 -0.00000 0.00000 0.00000 2.84430 D25 0.76715 -0.00000 -0.00000 0.00000 0.00000 0.76716 D26 0.01008 -0.00000 0.00000 0.00000 0.00000 0.01008 D27 -3.07963 0.00000 0.00000 0.00000 0.00001 -3.07962 D28 -0.00883 -0.00000 -0.00000 -0.00000 -0.00000 -0.00883 D29 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D30 1.14125 -0.00000 0.00000 -0.00002 -0.00002 1.14123 D31 -0.97579 0.00000 0.00000 -0.00002 -0.00002 -0.97580 D32 -3.02512 -0.00000 0.00000 -0.00002 -0.00002 -3.02514 D33 -3.05034 0.00000 0.00000 -0.00002 -0.00002 -3.05036 D34 1.11580 0.00000 0.00000 -0.00002 -0.00001 1.11579 D35 -0.93353 -0.00000 0.00000 -0.00002 -0.00002 -0.93355 D36 -0.96167 -0.00000 0.00000 -0.00002 -0.00002 -0.96169 D37 -3.07871 0.00000 0.00000 -0.00002 -0.00002 -3.07872 D38 1.15515 -0.00000 0.00000 -0.00002 -0.00002 1.15513 D39 -0.04201 0.00000 0.00000 -0.00001 -0.00000 -0.04201 D40 -3.12982 0.00000 0.00000 -0.00000 -0.00000 -3.12982 D41 2.00261 0.00000 0.00000 -0.00001 -0.00001 2.00260 D42 -1.08520 0.00000 0.00000 -0.00001 -0.00001 -1.08521 D43 -2.18308 0.00000 0.00000 -0.00001 -0.00001 -2.18309 D44 1.01230 0.00000 0.00000 -0.00001 -0.00001 1.01229 D45 0.11200 0.00000 0.00000 0.00002 0.00002 0.11202 D46 -3.02589 0.00000 0.00000 0.00001 0.00001 -3.02588 D47 -1.93164 0.00000 0.00000 0.00002 0.00002 -1.93161 D48 1.21365 -0.00000 0.00000 0.00001 0.00001 1.21367 D49 2.25250 0.00000 0.00000 0.00002 0.00003 2.25253 D50 -0.88539 0.00000 0.00000 0.00002 0.00002 -0.88538 D51 -3.11151 0.00000 -0.00000 0.00000 0.00000 -3.11151 D52 -0.02702 0.00000 0.00000 -0.00000 -0.00000 -0.02702 D53 -0.02154 0.00000 -0.00000 0.00000 0.00000 -0.02154 D54 3.06295 -0.00000 0.00000 -0.00000 -0.00000 3.06295 D55 0.05265 -0.00000 -0.00000 -0.00001 -0.00001 0.05265 D56 -3.12648 -0.00000 0.00000 -0.00001 -0.00001 -3.12649 D57 -3.03614 -0.00000 -0.00000 -0.00001 -0.00001 -3.03614 D58 0.06791 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0.00000 0.00000 0.00000 3.13518 D77 -3.13071 -0.00000 0.00000 -0.00000 0.00000 -3.13071 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08406 -0.00000 0.00001 -0.00000 0.00001 -3.08405 D80 0.05783 -0.00000 0.00001 -0.00000 0.00001 0.05784 D81 0.06804 0.00000 0.00001 -0.00000 0.00001 0.06806 D82 -3.07325 -0.00000 0.00001 -0.00000 0.00001 -3.07324 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00763 D85 0.00242 -0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13426 -0.00000 0.00000 -0.00000 0.00000 -3.13426 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 0.00000 -0.00000 0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 -0.00000 0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 -0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13597 0.00000 -0.00000 0.00000 -0.00000 3.13597 D94 -0.00410 0.00000 -0.00000 0.00000 -0.00000 -0.00410 D95 -0.00104 0.00000 -0.00000 0.00000 -0.00000 -0.00104 D96 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 0.00000 -0.00000 0.00000 -0.00000 3.13903 D98 -0.00214 0.00000 -0.00000 0.00000 0.00000 -0.00214 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.600220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190227 5.354459 7.722076 2 9 0 -0.344004 7.429859 1.434601 3 9 0 2.934427 10.161150 4.812053 4 8 0 2.704673 5.928749 5.037151 5 1 0 1.758379 5.737566 4.980406 6 7 0 5.193132 6.071941 1.651760 7 7 0 4.919360 8.139088 2.531006 8 7 0 4.746136 7.191189 3.480004 9 7 0 1.870565 7.727015 8.747124 10 7 0 -0.083962 9.144902 15.957700 11 6 0 5.185178 7.417289 1.457169 12 6 0 4.908817 5.969058 2.937728 13 6 0 4.398259 7.547508 4.833176 14 6 0 2.893239 7.321124 5.129236 15 6 0 2.002727 8.103265 4.109090 16 6 0 1.188292 7.402160 3.213853 17 6 0 0.434977 8.117651 2.294468 18 6 0 0.419876 9.513738 2.277670 19 6 0 1.253725 10.206784 3.140501 20 6 0 2.035035 9.495782 4.012582 21 6 0 2.540032 7.843622 6.467127 22 6 0 2.190728 7.122123 7.591754 23 6 0 1.766222 5.502506 9.344072 24 6 0 1.638413 6.849378 9.728958 25 6 0 1.271633 7.319082 11.074091 26 6 0 1.089008 6.426569 12.139445 27 6 0 0.740336 6.891749 13.397848 28 6 0 0.569742 8.267095 13.607346 29 6 0 0.752163 9.169056 12.548951 30 6 0 1.100241 8.693401 11.295532 31 6 0 0.209356 8.751028 14.903698 32 1 0 5.387095 7.879690 0.500208 33 1 0 4.812947 5.058602 3.511169 34 1 0 1.162576 6.319568 3.176717 35 1 0 -0.287885 10.011908 1.614694 36 1 0 2.549607 8.921494 6.592730 37 1 0 1.620396 4.619417 9.951599 38 1 0 1.221220 5.359292 12.000144 39 1 0 0.601119 6.196397 14.218145 40 1 0 0.620038 10.232763 12.714012 41 1 0 1.242525 9.382980 10.471221 42 1 0 4.653401 8.595507 4.974125 43 1 0 4.975028 6.932495 5.528057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089567 0.000000 3 F 5.668011 5.441989 0.000000 4 O 2.793436 4.952386 4.244605 0.000000 5 H 2.801789 4.456075 4.580341 0.967079 0.000000 6 N 6.810356 5.705347 5.640109 4.204023 4.794707 7 N 6.492267 5.422925 3.637564 4.008890 4.664618 8 N 5.282180 5.490917 3.725226 2.861125 3.645671 9 N 2.604213 7.646280 4.747799 4.206351 4.261297 10 N 9.346920 14.626326 11.591759 11.720858 11.640669 11 C 7.243898 5.529242 4.883635 4.602708 5.193997 12 C 5.537007 5.655568 4.998494 3.044249 3.761831 13 C 4.246247 5.835513 2.995726 2.351642 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953897 15 C 4.543651 3.621258 2.365822 2.466281 2.532869 16 C 5.051835 2.348283 3.635279 2.791911 2.493307 17 C 6.338380 1.348791 4.094066 4.179130 3.824978 18 C 7.076391 2.374201 3.628389 5.068252 4.832788 19 C 6.738911 3.629620 2.370850 4.899399 4.859406 20 C 5.561923 4.071099 1.375054 3.771191 3.890682 21 C 2.809483 5.815082 2.875022 2.395554 2.693844 22 C 1.772462 6.665590 4.185153 2.866056 2.987150 23 C 1.683024 8.409963 6.603549 4.428537 4.370000 24 C 2.562588 8.547707 6.068232 4.898726 4.878449 25 C 3.992439 9.774575 7.074981 6.358559 6.314358 26 C 4.677098 10.846833 8.428721 7.300737 7.223200 27 C 6.056388 12.024335 9.445575 8.642178 8.556979 28 C 6.763566 12.235669 9.302492 9.136412 9.068378 29 C 6.318062 11.302883 8.099760 8.410649 8.370811 30 C 5.010609 10.045912 6.895943 7.027435 7.003637 31 C 8.187565 13.545046 10.547784 10.561279 10.485807 32 H 8.291691 5.824168 5.460096 5.620090 6.150483 33 H 4.969701 6.043934 5.590808 2.744193 3.456882 34 H 4.758969 2.556853 4.535585 2.447860 1.986706 35 H 8.070501 2.588930 4.541880 6.110712 5.812505 36 H 3.758765 6.099529 2.203553 3.376447 3.655548 37 H 2.415733 9.181323 7.671532 5.200173 5.097260 38 H 4.386440 10.879699 8.812579 7.142001 7.050415 39 H 6.740403 12.877643 10.470824 9.422697 9.321245 40 H 7.154214 11.662365 8.234226 9.044580 9.017277 41 H 4.968392 9.380418 5.957706 6.602931 6.610915 42 H 4.911502 6.233860 2.330745 3.303500 4.068048 43 H 3.880597 6.730219 3.885991 2.530416 3.474853 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007678 6.935782 6.024829 0.000000 10 N 15.554766 14.363879 13.521825 7.604144 0.000000 11 C 1.359372 1.320901 2.082244 8.014114 15.524622 12 C 1.321035 2.207841 1.346898 6.787523 14.301521 13 C 3.595904 2.433413 1.441893 4.662665 12.099464 14 C 4.352334 3.394853 2.483964 3.781497 11.377413 15 C 4.510369 3.316380 2.958703 4.655147 12.075962 16 C 4.499818 3.863963 3.574017 5.584632 12.925225 17 C 5.219009 4.490669 4.566172 6.621954 13.711618 18 C 5.917914 4.711603 5.055331 6.866637 13.694273 19 C 5.901882 4.252497 4.626663 6.161490 12.930491 20 C 5.222044 3.514970 3.597896 5.056825 12.136685 21 C 5.776293 4.608856 3.770341 2.379111 9.932253 22 C 6.738015 5.838734 4.841629 1.342861 8.902523 23 C 8.440358 7.956866 6.791085 2.305574 7.773693 24 C 8.858982 8.014890 6.987431 1.337213 6.858079 25 C 10.281724 9.325375 8.352166 2.437192 5.387105 26 C 11.267703 10.484579 9.431073 3.716158 4.831591 27 C 12.588489 11.709327 10.700454 4.858428 3.508420 28 C 13.005017 11.900456 11.007401 5.060196 2.592690 29 C 12.168118 10.898880 10.104928 4.217132 3.509880 30 C 10.799359 9.576526 8.753952 2.832259 4.831356 31 C 14.409351 13.253004 12.390167 6.458454 1.162796 32 H 2.152127 2.100049 3.124748 8.966656 16.445890 33 H 2.151464 3.234414 2.133861 6.572157 13.985482 34 H 4.316503 4.223864 3.700488 5.788919 13.148760 35 H 6.750279 5.609143 6.064421 7.794305 14.370634 36 H 6.286602 4.767126 4.184227 2.555248 9.730790 37 H 9.152136 8.850787 7.633204 3.342231 7.710909 38 H 11.107340 10.538883 9.400726 4.075524 5.629973 39 H 13.379690 12.609935 11.553287 5.821199 3.491285 40 H 12.672768 11.249945 10.561381 4.855801 3.492931 41 H 10.215340 8.838178 8.121351 2.471673 5.649576 42 H 4.206876 2.499576 2.052585 4.768016 11.974280 43 H 3.976657 3.231296 2.076977 4.542173 11.801084 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518908 0.000000 14 C 4.329700 3.270068 1.550480 0.000000 15 C 4.198956 3.791079 2.563541 1.563795 0.000000 16 C 4.365920 3.996540 3.598225 2.565561 1.398678 17 C 4.874011 5.004546 4.741066 3.835807 2.398104 18 C 5.270334 5.757692 5.120957 4.365376 2.801598 19 C 5.105997 5.599923 4.452526 3.869122 2.433919 20 C 4.557813 4.674582 3.170800 2.590862 1.396231 21 C 5.681394 4.645621 2.492086 1.479092 2.432375 22 C 6.832787 5.511581 3.558638 2.568485 3.623111 23 C 8.806753 7.150862 5.608729 4.726773 5.850207 24 C 9.018012 7.588894 5.663287 4.791093 5.769565 25 C 10.383191 9.013993 6.984053 6.162054 7.047034 26 C 11.483516 9.973557 8.098717 7.293730 8.254259 27 C 12.751965 11.297863 9.336168 8.555075 9.452113 28 C 13.025022 11.745182 9.600073 8.841484 9.607141 29 C 12.072611 10.949583 8.686577 7.940481 8.598319 30 C 10.728866 9.580198 7.345206 6.566673 7.266891 31 C 14.399541 13.153278 10.973185 10.236599 10.961722 32 H 1.081832 3.133811 4.456765 5.287648 4.952571 33 H 3.149742 1.080258 2.848565 3.379708 4.186265 34 H 4.510340 3.770185 3.836840 2.794752 2.180997 35 H 6.058983 6.715710 6.196115 5.450860 3.887394 36 H 5.965136 5.257546 2.898514 2.195696 2.671525 37 H 9.627621 7.863182 6.518320 5.672260 6.813096 38 H 11.450005 9.802936 8.139244 7.338515 8.390999 39 H 13.614208 12.077075 10.213786 9.440714 10.382372 40 H 12.469319 11.495588 9.142928 8.436463 8.971694 41 H 10.033024 9.047103 6.716782 5.959271 6.533934 42 H 3.746994 3.333225 1.087781 2.178596 2.831371 43 H 4.105035 2.764489 1.092595 2.154979 3.495532 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396270 0.000000 19 C 2.806345 2.398040 1.385674 0.000000 20 C 2.395453 2.722379 2.370439 1.369852 0.000000 21 C 3.550476 4.681606 4.983562 4.278499 3.001574 22 C 4.499924 5.668772 6.090585 5.496067 4.297554 23 C 6.443779 7.635975 8.236302 7.802383 6.666581 24 C 6.553989 7.637304 8.006581 7.404588 6.311713 25 C 7.861119 8.855478 9.105989 8.442807 7.428709 26 C 8.979300 10.010548 10.355334 9.762077 8.738474 27 C 10.206613 11.175023 11.429606 10.791951 9.825501 28 C 10.447747 11.314668 11.399041 10.667008 9.783468 29 C 9.510846 10.313122 10.282433 9.478786 8.638409 30 C 8.184657 9.043961 9.080621 8.295687 7.386408 31 C 11.808058 12.627143 12.650795 11.898854 11.068160 32 H 5.022136 5.272521 5.522930 5.428744 5.117112 33 H 4.326521 5.477661 6.377212 6.269708 5.258971 34 H 1.083534 2.130931 3.400384 3.888453 3.398263 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857251 4.848325 3.905018 2.692909 37 H 7.302574 8.501442 9.180676 8.817265 7.695634 38 H 9.020715 10.120615 10.603210 10.099133 9.031832 39 H 11.085715 12.078613 12.394053 11.799292 10.821071 40 H 9.929162 10.633666 10.462997 9.594496 8.846482 41 H 7.523030 8.313392 8.235783 7.376871 6.508058 42 H 4.065663 5.020360 5.102622 4.185234 2.931023 43 H 4.462678 5.698487 6.162568 5.501771 4.184574 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606966 2.556860 1.471235 0.000000 26 C 6.024010 4.730652 3.021029 2.508199 1.401752 27 C 7.223563 5.988943 4.406306 3.777446 2.421722 28 C 7.419171 6.334501 5.220155 4.265428 2.794416 29 C 6.476252 5.552766 4.974249 3.757487 2.422285 30 C 5.109659 4.168459 3.799150 2.478751 1.402556 31 C 8.799498 7.748786 6.624663 5.695298 4.224309 32 H 6.611444 7.815414 9.847623 10.014189 11.360384 33 H 4.654049 5.271179 6.595631 7.207318 8.651500 34 H 3.879036 4.603666 6.250460 6.590825 7.961120 35 H 6.020356 7.086580 9.181359 8.919277 9.958092 36 H 1.085207 2.089157 4.457921 3.867798 4.927833 37 H 4.835574 3.486787 1.081757 2.241120 2.944455 38 H 6.206886 4.845763 2.715189 2.748215 2.168154 39 H 8.157880 6.876982 5.059203 4.653511 3.405156 40 H 6.958300 6.195214 5.919929 4.625466 3.406384 41 H 4.481731 3.781784 4.074654 2.669611 2.150343 42 H 2.694571 3.884276 6.082672 5.894706 7.090501 43 H 2.764274 3.470898 5.186837 5.365396 6.680051 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430410 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717257 2.450805 1.429894 2.452390 3.716968 32 H 12.492276 13.744727 13.969755 12.973715 11.643809 33 H 9.496641 10.848641 11.411923 10.726943 9.359074 34 H 8.963668 10.245838 10.627433 9.804427 8.458967 35 H 11.203609 12.232553 12.149222 11.015901 9.868332 36 H 6.254921 7.328230 7.317987 6.226448 4.926361 37 H 2.887012 4.220738 5.270096 5.310300 4.321350 38 H 1.084419 2.129143 3.385681 3.877564 3.409897 39 H 2.147559 1.084335 2.159131 3.412583 3.876315 40 H 3.877780 3.412401 2.159728 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145503 1.084091 42 H 8.291622 9.443198 9.555973 8.539708 7.252222 43 H 7.685542 8.936883 9.298527 8.492806 7.167882 31 32 33 34 35 31 C 0.000000 32 H 15.330647 0.000000 33 H 12.830307 4.165822 0.000000 34 H 12.014271 5.238726 3.876481 0.000000 35 H 13.357945 6.163914 7.358692 4.263465 0.000000 36 H 8.635856 6.801141 5.435132 4.512540 5.832770 37 H 6.601858 10.683922 7.201694 6.999938 10.110612 38 H 4.578031 12.488212 9.222451 8.875721 11.479625 39 H 2.673874 14.626033 11.561721 11.056380 13.198312 40 H 2.675616 13.320616 11.359787 10.323151 11.138580 41 H 4.594960 10.902222 8.938147 7.912058 9.009760 42 H 10.879804 4.589841 3.830848 4.538330 6.140706 43 H 10.673394 5.132859 2.757822 4.520981 7.245374 36 37 38 39 40 36 H 0.000000 37 H 5.536542 0.000000 38 H 6.610145 2.214338 0.000000 39 H 8.328848 4.661460 2.450469 0.000000 40 H 6.550783 6.335716 4.962030 4.307554 0.000000 41 H 4.118752 4.806696 4.304431 4.960358 2.477849 42 H 2.674340 7.055753 8.462735 10.374421 8.880004 43 H 3.312448 6.014283 7.645518 9.756564 9.027495 41 42 43 41 H 0.000000 42 H 6.517074 0.000000 43 H 6.661180 1.782104 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149166 0.0583586 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048786989 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000029 0.000018 -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 3.89D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3257 1800. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2455 2232. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000429 -0.000000253 -0.000000010 2 9 -0.000001485 0.000000889 0.000000749 3 9 0.000000521 0.000000274 0.000000440 4 8 -0.000002022 -0.000000229 0.000000107 5 1 -0.000000129 0.000000156 -0.000000022 6 7 -0.000001775 -0.000000598 -0.000000356 7 7 -0.000000987 -0.000000710 -0.000000604 8 7 -0.000001184 -0.000000252 0.000000011 9 7 0.000000385 0.000000019 0.000000387 10 7 0.000002523 0.000000398 0.000001176 11 6 -0.000001192 -0.000000613 -0.000001217 12 6 -0.000001521 -0.000000954 -0.000001431 13 6 0.000000167 -0.000000597 -0.000000973 14 6 -0.000000309 -0.000000162 -0.000000059 15 6 -0.000001190 0.000000914 -0.000001043 16 6 -0.000000806 0.000000487 0.000000463 17 6 -0.000001014 0.000000002 0.000000185 18 6 -0.000000816 0.000001687 0.000000750 19 6 0.000000410 0.000000285 0.000000819 20 6 -0.000000704 -0.000000535 -0.000000699 21 6 -0.000000127 -0.000000045 0.000000771 22 6 0.000000164 -0.000000129 -0.000000696 23 6 -0.000000224 0.000000251 0.000000231 24 6 0.000000872 -0.000000080 -0.000000731 25 6 0.000000781 -0.000000251 0.000000677 26 6 0.000000996 -0.000000206 0.000000159 27 6 0.000001346 -0.000000395 0.000000614 28 6 0.000001684 0.000000440 0.000000980 29 6 0.000001903 0.000000484 0.000000111 30 6 0.000001356 0.000000453 0.000000541 31 6 0.000002608 -0.000000313 -0.000000578 32 1 -0.000001548 -0.000000529 -0.000000616 33 1 -0.000001505 -0.000000360 -0.000000771 34 1 -0.000001060 0.000000651 0.000000433 35 1 -0.000000387 0.000000818 0.000000650 36 1 0.000000279 -0.000000219 -0.000000278 37 1 -0.000000045 0.000000103 -0.000000125 38 1 0.000000536 0.000000240 0.000000221 39 1 0.000001405 0.000000156 0.000000150 40 1 0.000002231 0.000000041 0.000000433 41 1 0.000001386 0.000000006 0.000000399 42 1 -0.000000350 -0.000000835 -0.000000527 43 1 -0.000000747 -0.000000489 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002608 RMS 0.000000842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000849 RMS 0.000000198 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= -1.27D-10 DEPred=-5.60D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 9.00D-05 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00333 0.00463 0.00642 0.01167 Eigenvalues --- 0.01183 0.01511 0.01535 0.01699 0.01787 Eigenvalues --- 0.01807 0.01824 0.01869 0.02017 0.02063 Eigenvalues --- 0.02066 0.02127 0.02131 0.02147 0.02162 Eigenvalues --- 0.02170 0.02173 0.02200 0.02207 0.02214 Eigenvalues --- 0.02293 0.02360 0.02410 0.02473 0.02487 Eigenvalues --- 0.02523 0.03329 0.03950 0.04794 0.04904 Eigenvalues --- 0.05532 0.06228 0.06646 0.07164 0.07325 Eigenvalues --- 0.07642 0.08463 0.09381 0.11292 0.12793 Eigenvalues --- 0.15101 0.15732 0.15784 0.15929 0.15984 Eigenvalues --- 0.16003 0.16006 0.16010 0.16029 0.16101 Eigenvalues --- 0.16202 0.16679 0.19142 0.20758 0.22052 Eigenvalues --- 0.22366 0.22991 0.23133 0.23657 0.23834 Eigenvalues --- 0.23920 0.23957 0.24328 0.24819 0.25030 Eigenvalues --- 0.25113 0.25232 0.25460 0.25841 0.26539 Eigenvalues --- 0.27400 0.28152 0.31641 0.33001 0.34312 Eigenvalues --- 0.34414 0.34794 0.34975 0.35226 0.35318 Eigenvalues --- 0.35357 0.35398 0.35446 0.35534 0.35774 Eigenvalues --- 0.35843 0.35917 0.36329 0.37162 0.39315 Eigenvalues --- 0.39685 0.40960 0.41282 0.41723 0.42373 Eigenvalues --- 0.43157 0.44447 0.45270 0.45560 0.46454 Eigenvalues --- 0.46515 0.46639 0.47047 0.47217 0.48591 Eigenvalues --- 0.49000 0.50151 0.51521 0.52136 0.52288 Eigenvalues --- 0.53514 0.54111 0.54757 0.56187 0.58239 Eigenvalues --- 0.59719 0.66102 1.27093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.27728618D-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: 0.08381 0.91619 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 -0.00000 0.00000 3.34947 R2 3.18046 -0.00000 -0.00000 0.00000 0.00000 3.18046 R3 2.54885 0.00000 -0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82752 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 -0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 -0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 -0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95514 0.00000 -0.00000 0.00001 0.00000 2.95515 R22 2.79508 0.00000 -0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 -0.00000 0.00000 0.00000 2.63857 R28 2.61854 0.00000 0.00000 -0.00000 0.00000 2.61854 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 -0.00000 -0.00000 -0.00000 -0.00000 2.65810 R34 2.04423 -0.00000 0.00000 -0.00000 -0.00000 2.04423 R35 2.78023 0.00000 -0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 -0.00000 0.00000 0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 0.00000 -0.00000 0.00000 0.00000 2.64870 R41 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65034 0.00000 -0.00000 0.00000 0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55400 -0.00000 -0.00000 0.00000 0.00000 1.55400 A2 1.90748 0.00000 -0.00000 0.00000 0.00000 1.90748 A3 1.78766 0.00000 -0.00000 0.00000 0.00000 1.78766 A4 1.78568 0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25390 0.00000 0.00000 0.00000 0.00000 2.25390 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 -0.00000 0.00000 0.00000 2.01043 A10 2.15142 0.00000 -0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 0.00000 0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 0.00000 0.00000 1.95768 A16 1.87873 0.00000 -0.00000 0.00000 0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 -0.00000 0.00000 0.00000 1.83577 A22 1.95589 0.00000 -0.00000 0.00000 0.00000 1.95589 A23 1.95680 -0.00000 0.00000 -0.00000 0.00000 1.95680 A24 1.93389 -0.00000 0.00000 -0.00001 -0.00000 1.93389 A25 1.93151 0.00000 0.00000 -0.00001 -0.00000 1.93151 A26 1.85189 0.00000 -0.00001 0.00001 0.00000 1.85189 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 -0.00000 -0.00000 0.00000 -0.00000 2.13027 A29 2.05914 0.00000 -0.00000 0.00000 0.00000 2.05914 A30 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 -0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 0.00000 -0.00000 0.00000 0.00000 2.07109 A33 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 A34 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 -0.00000 -0.00000 0.00000 0.00000 2.12882 A36 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 -0.00000 -0.00000 0.00000 0.00000 2.06146 A38 2.14214 0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 -0.00000 -0.00000 0.00000 0.00000 2.07150 A40 2.04603 0.00000 -0.00000 0.00000 0.00000 2.04603 A41 2.08524 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0.00000 2.10963 A60 2.06867 -0.00000 -0.00000 -0.00000 -0.00000 2.06867 A61 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A63 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09720 0.00000 -0.00000 0.00000 0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 -0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 -0.00000 -0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 0.00000 -0.00000 0.00000 0.00000 2.09447 A69 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A72 2.09744 -0.00000 -0.00000 0.00000 0.00000 2.09744 A73 3.14192 0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 -0.00000 -0.00000 3.08055 D3 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D4 3.13671 0.00000 -0.00000 0.00000 0.00000 3.13671 D5 -2.88444 0.00000 0.00000 -0.00001 -0.00001 -2.88445 D6 -0.78185 -0.00000 0.00001 -0.00002 -0.00001 -0.78186 D7 1.29854 0.00000 -0.00000 -0.00001 -0.00001 1.29854 D8 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D9 3.13606 0.00000 0.00000 -0.00000 -0.00000 3.13606 D10 -0.00442 -0.00000 -0.00000 0.00000 0.00000 -0.00442 D11 3.13907 0.00000 -0.00000 0.00000 0.00000 3.13907 D12 -0.00379 -0.00000 -0.00000 0.00001 0.00000 -0.00378 D13 -3.11438 -0.00000 -0.00000 0.00000 0.00000 -3.11438 D14 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D15 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D16 0.00545 0.00000 0.00000 -0.00001 -0.00000 0.00544 D17 -3.13795 -0.00000 0.00000 -0.00000 -0.00000 -3.13795 D18 3.11281 0.00000 0.00000 -0.00000 -0.00000 3.11281 D19 -0.03058 -0.00000 0.00000 -0.00000 0.00000 -0.03058 D20 1.78148 -0.00000 -0.00000 0.00000 0.00000 1.78149 D21 -0.33490 0.00000 -0.00000 0.00001 0.00000 -0.33490 D22 -2.41205 -0.00000 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0.00000 0.00000 -3.12982 D41 2.00260 0.00000 0.00001 -0.00001 0.00000 2.00260 D42 -1.08521 0.00000 0.00001 -0.00000 0.00000 -1.08520 D43 -2.18309 0.00000 0.00001 -0.00001 0.00000 -2.18309 D44 1.01229 0.00000 0.00001 -0.00001 0.00000 1.01229 D45 0.11202 -0.00000 -0.00002 0.00002 0.00001 0.11203 D46 -3.02588 -0.00000 -0.00001 0.00002 0.00001 -3.02588 D47 -1.93161 -0.00000 -0.00002 0.00003 0.00001 -1.93161 D48 1.21367 -0.00000 -0.00001 0.00002 0.00001 1.21367 D49 2.25253 0.00000 -0.00002 0.00003 0.00001 2.25254 D50 -0.88538 0.00000 -0.00002 0.00002 0.00001 -0.88537 D51 -3.11151 0.00000 -0.00000 0.00001 0.00000 -3.11151 D52 -0.02702 0.00000 0.00000 0.00000 0.00000 -0.02702 D53 -0.02154 -0.00000 -0.00000 0.00000 0.00000 -0.02153 D54 3.06295 0.00000 0.00000 -0.00000 0.00000 3.06295 D55 0.05265 -0.00000 0.00001 -0.00002 -0.00001 0.05264 D56 -3.12649 -0.00000 0.00001 -0.00002 -0.00001 -3.12650 D57 -3.03614 -0.00000 0.00001 -0.00001 -0.00001 -3.03615 D58 0.06790 -0.00000 0.00001 -0.00001 -0.00001 0.06790 D59 3.13898 0.00000 -0.00000 0.00001 0.00000 3.13898 D60 -0.05196 0.00000 -0.00001 0.00001 0.00000 -0.05195 D61 0.05230 0.00000 -0.00001 0.00001 0.00000 0.05231 D62 -3.13863 0.00000 -0.00001 0.00002 0.00000 -3.13863 D63 -3.10965 -0.00000 0.00001 -0.00001 -0.00000 -3.10965 D64 0.08274 -0.00000 0.00001 -0.00002 -0.00001 0.08273 D65 0.08201 -0.00000 0.00001 -0.00001 -0.00000 0.08200 D66 -3.00879 -0.00000 0.00001 -0.00002 -0.00001 -3.00880 D67 -0.03613 -0.00000 -0.00000 0.00000 0.00000 -0.03613 D68 3.05220 0.00000 -0.00001 0.00001 0.00000 3.05220 D69 3.06468 0.00000 -0.00000 0.00001 0.00001 3.06469 D70 -0.03857 0.00000 -0.00001 0.00001 0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 -0.00000 -0.00000 0.07740 D72 -3.12301 -0.00000 0.00001 -0.00001 -0.00000 -3.12301 D73 -3.06783 -0.00000 -0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00354 0.00000 -0.00000 0.00000 0.00000 0.00354 D76 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D77 -3.13071 -0.00000 -0.00000 -0.00000 -0.00000 -3.13071 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D79 -3.08405 -0.00000 -0.00001 -0.00001 -0.00002 -3.08407 D80 0.05784 -0.00000 -0.00001 -0.00001 -0.00002 0.05782 D81 0.06806 -0.00000 -0.00001 -0.00001 -0.00002 0.06803 D82 -3.07324 -0.00000 -0.00001 -0.00001 -0.00002 -3.07326 D83 -3.13888 0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00763 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00242 D86 -3.13426 -0.00000 -0.00000 -0.00000 -0.00000 -3.13426 D87 3.13911 0.00000 -0.00000 0.00000 0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 -0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D93 3.13597 0.00000 0.00000 0.00000 0.00000 3.13598 D94 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00214 0.00000 -0.00000 0.00000 0.00000 -0.00214 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.042996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190238 5.354459 7.722080 2 9 0 -0.343999 7.429849 1.434590 3 9 0 2.934414 10.161151 4.812053 4 8 0 2.704667 5.928750 5.037153 5 1 0 1.758374 5.737564 4.980412 6 7 0 5.193130 6.071949 1.651763 7 7 0 4.919358 8.139095 2.531013 8 7 0 4.746131 7.191195 3.480008 9 7 0 1.870560 7.727014 8.747125 10 7 0 -0.083957 9.144901 15.957704 11 6 0 5.185176 7.417298 1.457175 12 6 0 4.908815 5.969064 2.937730 13 6 0 4.398251 7.547512 4.833179 14 6 0 2.893231 7.321125 5.129237 15 6 0 2.002722 8.103264 4.109084 16 6 0 1.188291 7.402156 3.213847 17 6 0 0.434980 8.117643 2.294456 18 6 0 0.419884 9.513731 2.277649 19 6 0 1.253729 10.206779 3.140482 20 6 0 2.035031 9.495780 4.012573 21 6 0 2.540021 7.843624 6.467127 22 6 0 2.190724 7.122123 7.591755 23 6 0 1.766234 5.502506 9.344078 24 6 0 1.638417 6.849377 9.728961 25 6 0 1.271636 7.319081 11.074095 26 6 0 1.088991 6.426566 12.139444 27 6 0 0.740320 6.891746 13.397848 28 6 0 0.569745 8.267094 13.607350 29 6 0 0.752185 9.169057 12.548959 30 6 0 1.100262 8.693402 11.295541 31 6 0 0.209361 8.751027 14.903701 32 1 0 5.387094 7.879701 0.500215 33 1 0 4.812946 5.058607 3.511170 34 1 0 1.162576 6.319563 3.176717 35 1 0 -0.287868 10.011899 1.614663 36 1 0 2.549589 8.921496 6.592728 37 1 0 1.620419 4.619417 9.951606 38 1 0 1.221186 5.359288 12.000139 39 1 0 0.601088 6.196393 14.218140 40 1 0 0.620076 10.232765 12.714024 41 1 0 1.242562 9.382982 10.471233 42 1 0 4.653389 8.595511 4.974130 43 1 0 4.975019 6.932499 5.528061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089579 0.000000 3 F 5.668011 5.441990 0.000000 4 O 2.793436 4.952385 4.244605 0.000000 5 H 2.801789 4.456081 4.580343 0.967079 0.000000 6 N 6.810353 5.705335 5.640106 4.204024 4.794712 7 N 6.492263 5.422924 3.637562 4.008892 4.664625 8 N 5.282174 5.490912 3.725225 2.861126 3.645675 9 N 2.604214 7.646290 4.747800 4.206350 4.261294 10 N 9.346920 14.626342 11.591759 11.720858 11.640665 11 C 7.243894 5.529235 4.883632 4.602710 5.194004 12 C 5.537004 5.655561 4.998494 3.044251 3.761837 13 C 4.246240 5.835511 2.995727 2.351642 3.204144 14 C 3.329387 4.913440 2.857980 1.408099 1.953897 15 C 4.543659 3.621257 2.365822 2.466282 2.532875 16 C 5.051844 2.348283 3.635280 2.791911 2.493314 17 C 6.338393 1.348792 4.094067 4.179129 3.824985 18 C 7.076406 2.374201 3.628390 5.068252 4.832796 19 C 6.738924 3.629620 2.370850 4.899399 4.859413 20 C 5.561931 4.071099 1.375055 3.771191 3.890687 21 C 2.809484 5.815085 2.875022 2.395554 2.693842 22 C 1.772462 6.665598 4.185154 2.866055 2.987146 23 C 1.683025 8.409978 6.603550 4.428537 4.369999 24 C 2.562588 8.547719 6.068232 4.898725 4.878446 25 C 3.992439 9.774590 7.074982 6.358559 6.314355 26 C 4.677099 10.846840 8.428723 7.300738 7.223194 27 C 6.056389 12.024343 9.445578 8.642178 8.556973 28 C 6.763567 12.235685 9.302492 9.136412 9.068374 29 C 6.318063 11.302905 8.099759 8.410649 8.370811 30 C 5.010609 10.045935 6.895942 7.027435 7.003638 31 C 8.187566 13.545061 10.547784 10.561278 10.485804 32 H 8.291688 5.824161 5.460091 5.620092 6.150490 33 H 4.969697 6.043927 5.590808 2.744196 3.456886 34 H 4.758975 2.556855 4.535585 2.447856 1.986709 35 H 8.070521 2.588931 4.541880 6.110713 5.812514 36 H 3.758766 6.099528 2.203552 3.376446 3.655545 37 H 2.415733 9.181341 7.671533 5.200173 5.097259 38 H 4.386442 10.879699 8.812584 7.142002 7.050407 39 H 6.740404 12.877646 10.470826 9.422697 9.321237 40 H 7.154214 11.662393 8.234224 9.044580 9.017279 41 H 4.968393 9.380448 5.957704 6.602931 6.610919 42 H 4.911494 6.233859 2.330745 3.303499 4.068048 43 H 3.880585 6.730217 3.885992 2.530415 3.474852 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007676 6.935779 6.024826 0.000000 10 N 15.554763 14.363873 13.521820 7.604143 0.000000 11 C 1.359372 1.320901 2.082244 8.014111 15.524617 12 C 1.321034 2.207842 1.346898 6.787522 14.301519 13 C 3.595904 2.433411 1.441892 4.662662 12.099459 14 C 4.352333 3.394854 2.483964 3.781497 11.377413 15 C 4.510363 3.316378 2.958700 4.655153 12.075969 16 C 4.499810 3.863963 3.574014 5.584639 12.925234 17 C 5.218995 4.490664 4.566165 6.621965 13.711634 18 C 5.917894 4.711590 5.055319 6.866654 13.694298 19 C 5.901862 4.252482 4.626651 6.161506 12.930513 20 C 5.222033 3.514962 3.597889 5.056834 12.136696 21 C 5.776292 4.608855 3.770340 2.379110 9.932252 22 C 6.738012 5.838732 4.841626 1.342862 8.902523 23 C 8.440355 7.956862 6.791080 2.305575 7.773694 24 C 8.858979 8.014886 6.987427 1.337213 6.858079 25 C 10.281721 9.325371 8.352163 2.437193 5.387104 26 C 11.267704 10.484580 9.431074 3.716160 4.831591 27 C 12.588490 11.709327 10.700455 4.858429 3.508420 28 C 13.005014 11.900452 11.007397 5.060196 2.592690 29 C 12.168112 10.898872 10.104920 4.217131 3.509880 30 C 10.799353 9.576518 8.753944 2.832258 4.831356 31 C 14.409347 13.252998 12.390163 6.458453 1.162796 32 H 2.152128 2.100048 3.124747 8.966652 16.445884 33 H 2.151464 3.234415 2.133862 6.572158 13.985481 34 H 4.316499 4.223866 3.700486 5.788920 13.148764 35 H 6.750253 5.609126 6.064407 7.794327 14.370668 36 H 6.286601 4.767125 4.184228 2.555248 9.730789 37 H 9.152131 8.850782 7.633197 3.342231 7.710909 38 H 11.107345 10.538888 9.400732 4.075526 5.629972 39 H 13.379693 12.609937 11.553290 5.821200 3.491285 40 H 12.672759 11.249933 10.561370 4.855799 3.492932 41 H 10.215330 8.838166 8.121339 2.471671 5.649576 42 H 4.206876 2.499575 2.052585 4.768010 11.974272 43 H 3.976658 3.231295 2.076977 4.542168 11.801077 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468949 2.518908 0.000000 14 C 4.329700 3.270069 1.550480 0.000000 15 C 4.198951 3.791076 2.563540 1.563796 0.000000 16 C 4.365915 3.996535 3.598223 2.565561 1.398678 17 C 4.874000 5.004537 4.741063 3.835807 2.398103 18 C 5.270314 5.757679 5.120952 4.365376 2.801597 19 C 5.105977 5.599909 4.452521 3.869122 2.433917 20 C 4.557802 4.674575 3.170797 2.590863 1.396231 21 C 5.681393 4.645622 2.492086 1.479092 2.432379 22 C 6.832785 5.511580 3.558634 2.568485 3.623117 23 C 8.806749 7.150859 5.608723 4.726773 5.850216 24 C 9.018008 7.588891 5.663282 4.791092 5.769572 25 C 10.383188 9.013992 6.984049 6.162054 7.047042 26 C 11.483517 9.973560 8.098718 7.293732 8.254265 27 C 12.751965 11.297865 9.336168 8.555075 9.452119 28 C 13.025018 11.745180 9.600069 8.841484 9.607149 29 C 12.072603 10.949578 8.686569 7.940479 8.598328 30 C 10.728858 9.580192 7.345197 6.566672 7.266901 31 C 14.399536 13.153276 10.973180 10.236598 10.961729 32 H 1.081832 3.133810 4.456763 5.287647 4.952565 33 H 3.149742 1.080258 2.848566 3.379709 4.186263 34 H 4.510339 3.770182 3.836837 2.794749 2.180995 35 H 6.058957 6.715693 6.196109 5.450861 3.887393 36 H 5.965135 5.257548 2.898516 2.195696 2.671526 37 H 9.627616 7.863177 6.518312 5.672259 6.813105 38 H 11.450010 9.802943 8.139250 7.338518 8.391004 39 H 13.614210 12.077080 10.213788 9.440716 10.382377 40 H 12.469308 11.495580 9.142916 8.436461 8.971704 41 H 10.033013 9.047094 6.716768 5.959269 6.533946 42 H 3.746993 3.333225 1.087780 2.178595 2.831369 43 H 4.105035 2.764490 1.092594 2.154979 3.495531 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398041 1.385674 0.000000 20 C 2.395453 2.722379 2.370439 1.369852 0.000000 21 C 3.550479 4.681610 4.983569 4.278506 3.001578 22 C 4.499930 5.668781 6.090598 5.496079 4.297561 23 C 6.443789 7.635990 8.236321 7.802400 6.666591 24 C 6.553998 7.637318 8.006600 7.404605 6.311723 25 C 7.861129 8.855493 9.106010 8.442827 7.428720 26 C 8.979305 10.010558 10.355350 9.762093 8.738484 27 C 10.206618 11.175033 11.429623 10.791968 9.825510 28 C 10.447756 11.314684 11.399064 10.667030 9.783480 29 C 9.510860 10.313144 10.282462 9.478811 8.638422 30 C 8.184671 9.043983 9.080651 8.295712 7.386422 31 C 11.808067 12.627159 12.650819 11.898876 11.068171 32 H 5.022131 5.272509 5.522907 5.428720 5.117098 33 H 4.326516 5.477652 6.377201 6.269697 5.258966 34 H 1.083534 2.130932 3.400385 3.888453 3.398262 35 H 3.398117 2.138419 1.090246 2.177757 3.378196 36 H 3.946943 4.857251 4.848328 3.905023 2.692912 37 H 7.302586 8.501459 9.180697 8.817283 7.695644 38 H 9.020716 10.120619 10.603221 10.099146 9.031840 39 H 11.085718 12.078619 12.394067 11.799307 10.821079 40 H 9.929178 10.633692 10.463030 9.594524 8.846496 41 H 7.523049 8.313420 8.235818 7.376901 6.508073 42 H 4.065661 5.020357 5.102617 4.185228 2.931020 43 H 4.462676 5.698484 6.162563 5.501767 4.184572 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606966 2.556860 1.471236 0.000000 26 C 6.024012 4.730654 3.021029 2.508200 1.401753 27 C 7.223564 5.988944 4.406307 3.777447 2.421722 28 C 7.419170 6.334501 5.220155 4.265429 2.794416 29 C 6.476250 5.552766 4.974250 3.757488 2.422285 30 C 5.109658 4.168459 3.799150 2.478752 1.402557 31 C 8.799497 7.748786 6.624663 5.695298 4.224309 32 H 6.611443 7.815411 9.847619 10.014185 11.360380 33 H 4.654051 5.271178 6.595628 7.207317 8.651500 34 H 3.879035 4.603667 6.250465 6.590828 7.961124 35 H 6.020364 7.086597 9.181384 8.919302 9.958122 36 H 1.085207 2.089158 4.457921 3.867799 4.927834 37 H 4.835574 3.486787 1.081757 2.241120 2.944455 38 H 6.206889 4.845766 2.715189 2.748217 2.168154 39 H 8.157882 6.876984 5.059203 4.653512 3.405155 40 H 6.958298 6.195213 5.919930 4.625466 3.406384 41 H 4.481728 3.781783 4.074654 2.669611 2.150343 42 H 2.694569 3.884270 6.082664 5.894698 7.090494 43 H 2.764274 3.470891 5.186826 5.365387 6.680043 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492275 13.744726 13.969750 12.973707 11.643801 33 H 9.496645 10.848644 11.411923 10.726939 9.359069 34 H 8.963667 10.245838 10.627437 9.804435 8.458977 35 H 11.203632 12.232578 12.149255 11.015940 9.868371 36 H 6.254924 7.328233 7.317988 6.226447 4.926360 37 H 2.887012 4.220739 5.270097 5.310301 4.321351 38 H 1.084418 2.129142 3.385681 3.877564 3.409897 39 H 2.147559 1.084334 2.159131 3.412583 3.876315 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145503 1.084091 42 H 8.291622 9.443196 9.555966 8.539695 7.252209 43 H 7.685542 8.936883 9.298520 8.492792 7.167868 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830306 4.165822 0.000000 34 H 12.014274 5.238726 3.876476 0.000000 35 H 13.357978 6.163883 7.358678 4.263467 0.000000 36 H 8.635856 6.801139 5.435135 4.512536 5.832776 37 H 6.601859 10.683918 7.201690 6.999945 10.110640 38 H 4.578030 12.488216 9.222459 8.875716 11.479641 39 H 2.673873 14.626034 11.561727 11.056376 13.198332 40 H 2.675616 13.320605 11.359780 10.323162 11.138625 41 H 4.594959 10.902211 8.938139 7.912072 9.009805 42 H 10.879796 4.589839 3.830849 4.538327 6.140700 43 H 10.673386 5.132859 2.757824 4.520977 7.245369 36 37 38 39 40 36 H 0.000000 37 H 5.536542 0.000000 38 H 6.610150 2.214336 0.000000 39 H 8.328851 4.661460 2.450469 0.000000 40 H 6.550780 6.335718 4.962030 4.307554 0.000000 41 H 4.118749 4.806697 4.304431 4.960358 2.477849 42 H 2.674341 7.055743 8.462740 10.374423 8.879988 43 H 3.312451 6.014270 7.645525 9.756567 9.027477 41 42 43 41 H 0.000000 42 H 6.517054 0.000000 43 H 6.661159 1.782104 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149171 0.0583586 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048000880 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000018 -0.000010 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3384. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2171 413. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3384. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3207 1147. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000581 -0.000000176 0.000000076 2 9 -0.000001448 0.000000895 0.000000635 3 9 0.000000436 0.000000045 0.000000166 4 8 -0.000001610 -0.000000343 0.000000111 5 1 -0.000000415 0.000000228 -0.000000040 6 7 -0.000001357 -0.000000647 -0.000000612 7 7 -0.000001344 -0.000001009 -0.000000862 8 7 -0.000000590 -0.000000519 -0.000000008 9 7 0.000000454 -0.000000038 0.000000116 10 7 0.000002597 0.000000317 0.000000974 11 6 -0.000001175 -0.000000188 -0.000001217 12 6 -0.000002167 -0.000000674 -0.000001088 13 6 -0.000000232 -0.000000635 -0.000000665 14 6 -0.000000538 0.000000260 -0.000000147 15 6 -0.000000802 0.000000349 -0.000000448 16 6 -0.000000695 0.000000755 0.000000410 17 6 -0.000001127 0.000000411 0.000000145 18 6 -0.000000630 0.000001100 0.000000651 19 6 0.000000206 0.000000482 0.000000720 20 6 -0.000000555 -0.000000251 -0.000000295 21 6 -0.000000012 -0.000000310 0.000000172 22 6 0.000000167 0.000000014 -0.000000258 23 6 0.000000026 0.000000252 -0.000000090 24 6 0.000000517 -0.000000102 -0.000000043 25 6 0.000000879 -0.000000059 0.000000440 26 6 0.000001032 -0.000000107 -0.000000098 27 6 0.000001329 -0.000000063 0.000000631 28 6 0.000001793 0.000000209 0.000000663 29 6 0.000001837 0.000000422 0.000000322 30 6 0.000001435 0.000000067 0.000000334 31 6 0.000002418 -0.000000088 -0.000000033 32 1 -0.000001480 -0.000000587 -0.000000770 33 1 -0.000001555 -0.000000401 -0.000000695 34 1 -0.000001232 0.000000561 0.000000353 35 1 -0.000000563 0.000000843 0.000000667 36 1 0.000000280 -0.000000136 -0.000000165 37 1 -0.000000074 0.000000022 -0.000000093 38 1 0.000000575 0.000000139 0.000000185 39 1 0.000001402 0.000000126 0.000000223 40 1 0.000002216 0.000000067 0.000000477 41 1 0.000001381 0.000000063 0.000000352 42 1 -0.000000199 -0.000000734 -0.000000545 43 1 -0.000000596 -0.000000559 -0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002597 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000580 RMS 0.000000130 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 26 DE= -5.55D-11 DEPred=-2.04D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 6.01D-05 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00333 0.00472 0.00646 0.01154 Eigenvalues --- 0.01169 0.01471 0.01518 0.01693 0.01787 Eigenvalues --- 0.01803 0.01817 0.01863 0.02021 0.02063 Eigenvalues --- 0.02065 0.02127 0.02131 0.02150 0.02164 Eigenvalues --- 0.02170 0.02174 0.02200 0.02207 0.02222 Eigenvalues --- 0.02292 0.02362 0.02406 0.02473 0.02492 Eigenvalues --- 0.02522 0.03420 0.04105 0.04799 0.04904 Eigenvalues --- 0.05526 0.06201 0.06649 0.07096 0.07369 Eigenvalues --- 0.07643 0.08463 0.09351 0.11374 0.12799 Eigenvalues --- 0.15016 0.15619 0.15793 0.15931 0.15985 Eigenvalues --- 0.16004 0.16005 0.16008 0.16015 0.16097 Eigenvalues --- 0.16177 0.16579 0.19051 0.20775 0.22049 Eigenvalues --- 0.22362 0.23003 0.23147 0.23668 0.23836 Eigenvalues --- 0.23901 0.23954 0.24220 0.24745 0.24998 Eigenvalues --- 0.25111 0.25194 0.25422 0.25823 0.26337 Eigenvalues --- 0.27394 0.28180 0.31647 0.33124 0.34357 Eigenvalues --- 0.34391 0.34806 0.34974 0.35225 0.35319 Eigenvalues --- 0.35358 0.35407 0.35446 0.35537 0.35758 Eigenvalues --- 0.35828 0.35930 0.36182 0.36935 0.39364 Eigenvalues --- 0.39631 0.40685 0.41169 0.41737 0.42375 Eigenvalues --- 0.43169 0.44235 0.44938 0.45581 0.45713 Eigenvalues --- 0.46492 0.46636 0.46680 0.47070 0.48472 Eigenvalues --- 0.48991 0.50226 0.51446 0.51817 0.52160 Eigenvalues --- 0.53554 0.53998 0.54372 0.55806 0.57366 Eigenvalues --- 0.59786 0.66378 1.26670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.32845609D-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= 3.93528170D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18046 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61854 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 -0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04423 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25390 0.00000 0.00000 0.00000 0.00000 2.25390 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 -0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A19 1.88471 -0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95589 0.00000 0.00000 0.00000 0.00000 1.95590 A23 1.95680 -0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93389 -0.00000 0.00000 -0.00000 -0.00000 1.93389 A25 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A26 1.85189 0.00000 0.00000 0.00000 0.00000 1.85189 A27 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A29 2.05914 0.00000 0.00000 -0.00000 -0.00000 2.05914 A30 2.07354 0.00000 0.00000 0.00000 0.00000 2.07354 A31 2.13718 -0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12882 -0.00000 0.00000 -0.00000 -0.00000 2.12882 A36 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A37 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 A38 2.14214 0.00000 0.00000 0.00000 0.00000 2.14214 A39 2.07150 -0.00000 0.00000 -0.00000 -0.00000 2.07150 A40 2.04603 -0.00000 0.00000 -0.00000 -0.00000 2.04603 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A43 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 A45 2.01183 0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 -0.00000 0.00000 -0.00000 -0.00000 1.96698 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A49 1.95069 0.00000 0.00000 0.00000 0.00000 1.95070 A50 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A51 2.23415 -0.00000 0.00000 0.00000 0.00000 2.23415 A52 1.99519 -0.00000 0.00000 -0.00000 -0.00000 1.99519 A53 2.10024 0.00000 0.00000 -0.00000 -0.00000 2.10024 A54 2.18772 -0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A56 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A57 2.08057 0.00000 0.00000 -0.00000 -0.00000 2.08057 A58 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A59 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08931 -0.00000 0.00000 0.00000 0.00000 2.08931 A62 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A72 2.09744 -0.00000 0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08055 0.00000 0.00000 0.00000 0.00000 3.08055 D3 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D4 3.13671 0.00000 0.00000 0.00001 0.00001 3.13672 D5 -2.88445 0.00000 0.00000 0.00001 0.00001 -2.88444 D6 -0.78186 -0.00000 0.00000 0.00001 0.00001 -0.78186 D7 1.29854 0.00000 0.00000 0.00001 0.00001 1.29854 D8 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D9 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D10 -0.00442 -0.00000 0.00000 -0.00001 -0.00001 -0.00442 D11 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D12 -0.00378 -0.00000 0.00000 -0.00001 -0.00001 -0.00379 D13 -3.11438 -0.00000 0.00000 -0.00000 -0.00000 -3.11439 D14 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D15 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D16 0.00544 0.00000 0.00000 0.00001 0.00001 0.00545 D17 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D18 3.11281 0.00000 0.00000 0.00001 0.00001 3.11282 D19 -0.03058 -0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78149 -0.00000 0.00000 -0.00000 -0.00000 1.78149 D21 -0.33490 -0.00000 0.00000 -0.00000 -0.00000 -0.33490 D22 -2.41205 -0.00000 0.00000 0.00000 0.00000 -2.41205 D23 -1.32250 0.00000 0.00000 0.00000 0.00000 -1.32249 D24 2.84431 0.00000 0.00000 0.00000 0.00000 2.84431 D25 0.76715 0.00000 0.00000 0.00000 0.00000 0.76716 D26 0.01008 0.00000 0.00000 -0.00000 -0.00000 0.01008 D27 -3.07962 0.00000 0.00000 -0.00000 -0.00000 -3.07963 D28 -0.00883 -0.00000 0.00000 0.00000 0.00000 -0.00883 D29 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 1.14123 0.00000 0.00000 0.00001 0.00001 1.14124 D31 -0.97580 0.00000 0.00000 0.00001 0.00001 -0.97579 D32 -3.02514 -0.00000 0.00000 0.00001 0.00001 -3.02513 D33 -3.05036 0.00000 0.00000 0.00001 0.00001 -3.05035 D34 1.11579 0.00000 0.00000 0.00001 0.00001 1.11580 D35 -0.93355 -0.00000 0.00000 0.00001 0.00001 -0.93354 D36 -0.96169 0.00000 0.00000 0.00001 0.00001 -0.96168 D37 -3.07872 -0.00000 0.00000 0.00001 0.00001 -3.07871 D38 1.15513 -0.00000 0.00000 0.00000 0.00000 1.15513 D39 -0.04201 -0.00000 0.00000 0.00000 0.00000 -0.04201 D40 -3.12982 -0.00000 0.00000 0.00000 0.00000 -3.12981 D41 2.00260 0.00000 0.00000 0.00000 0.00000 2.00260 D42 -1.08520 0.00000 0.00000 0.00000 0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 0.00000 0.00000 -2.18309 D44 1.01229 0.00000 0.00000 0.00000 0.00000 1.01229 D45 0.11203 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0.00000 -0.00000 -0.00000 -3.10965 D64 0.08273 -0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 -0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 0.00000 0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 -0.00000 -0.00000 0.07740 D72 -3.12301 -0.00000 0.00000 0.00000 0.00000 -3.12300 D73 -3.06783 -0.00000 0.00000 -0.00000 -0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D77 -3.13071 -0.00000 0.00000 -0.00001 -0.00001 -3.13072 D78 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D79 -3.08407 -0.00000 0.00000 -0.00008 -0.00008 -3.08416 D80 0.05782 -0.00000 0.00000 -0.00008 -0.00008 0.05774 D81 0.06803 -0.00000 0.00000 -0.00009 -0.00009 0.06794 D82 -3.07326 -0.00000 0.00000 -0.00009 -0.00009 -3.07335 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00763 -0.00000 0.00000 -0.00001 -0.00001 0.00763 D85 0.00242 0.00000 0.00000 -0.00000 -0.00000 0.00241 D86 -3.13426 0.00000 0.00000 -0.00001 -0.00001 -3.13427 D87 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13598 0.00000 0.00000 0.00001 0.00001 3.13598 D94 -0.00409 -0.00000 0.00000 0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.804565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190262 5.354458 7.722087 2 9 0 -0.344006 7.429803 1.434603 3 9 0 2.934394 10.161149 4.812044 4 8 0 2.704689 5.928747 5.037163 5 1 0 1.758398 5.737549 4.980421 6 7 0 5.193137 6.071983 1.651753 7 7 0 4.919345 8.139122 2.531010 8 7 0 4.746132 7.191217 3.480003 9 7 0 1.870564 7.727012 8.747127 10 7 0 -0.083964 9.144910 15.957700 11 6 0 5.185170 7.417332 1.457169 12 6 0 4.908820 5.969090 2.937719 13 6 0 4.398254 7.547526 4.833177 14 6 0 2.893237 7.321125 5.129239 15 6 0 2.002717 8.103250 4.109086 16 6 0 1.188290 7.402131 3.213855 17 6 0 0.434971 8.117608 2.294462 18 6 0 0.419863 9.513696 2.277650 19 6 0 1.253704 10.206755 3.140477 20 6 0 2.035014 9.495766 4.012568 21 6 0 2.540025 7.843624 6.467129 22 6 0 2.190735 7.122122 7.591759 23 6 0 1.766254 5.502504 9.344082 24 6 0 1.638424 6.849375 9.728963 25 6 0 1.271639 7.319080 11.074096 26 6 0 1.088900 6.426559 12.139424 27 6 0 0.740226 6.891742 13.397826 28 6 0 0.569743 8.267099 13.607348 29 6 0 0.752276 9.169067 12.548978 30 6 0 1.100355 8.693409 11.295562 31 6 0 0.209355 8.751034 14.903698 32 1 0 5.387083 7.879741 0.500211 33 1 0 4.812960 5.058630 3.511156 34 1 0 1.162584 6.319539 3.176731 35 1 0 -0.287895 10.011855 1.614662 36 1 0 2.549583 8.921496 6.592727 37 1 0 1.620451 4.619414 9.951612 38 1 0 1.221015 5.359274 12.000105 39 1 0 0.600919 6.196385 14.218102 40 1 0 0.620238 10.232782 12.714058 41 1 0 1.242726 9.382993 10.471270 42 1 0 4.653383 8.595528 4.974129 43 1 0 4.975030 6.932518 5.528056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089571 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793431 4.952388 4.244605 0.000000 5 H 2.801785 4.456080 4.580343 0.967079 0.000000 6 N 6.810364 5.705329 5.640092 4.204033 4.794716 7 N 6.492267 5.422925 3.637545 4.008898 4.664627 8 N 5.282180 5.490910 3.725214 2.861131 3.645676 9 N 2.604214 7.646284 4.747803 4.206347 4.261293 10 N 9.346922 14.626331 11.591759 11.720854 11.640664 11 C 7.243902 5.529236 4.883616 4.602720 5.194009 12 C 5.537013 5.655548 4.998481 3.044255 3.761835 13 C 4.246243 5.835512 2.995723 2.351643 3.204144 14 C 3.329386 4.913440 2.857978 1.408100 1.953898 15 C 4.543656 3.621257 2.365822 2.466284 2.532875 16 C 5.051838 2.348283 3.635280 2.791913 2.493313 17 C 6.338387 1.348792 4.094068 4.179132 3.824985 18 C 7.076402 2.374202 3.628390 5.068254 4.832797 19 C 6.738922 3.629621 2.370850 4.899400 4.859414 20 C 5.561930 4.071099 1.375055 3.771192 3.890687 21 C 2.809484 5.815084 2.875023 2.395552 2.693843 22 C 1.772462 6.665594 4.185155 2.866051 2.987146 23 C 1.683024 8.409967 6.603551 4.428532 4.369994 24 C 2.562588 8.547710 6.068235 4.898721 4.878443 25 C 3.992440 9.774579 7.074985 6.358555 6.314353 26 C 4.677101 10.846793 8.428731 7.300733 7.223177 27 C 6.056391 12.024300 9.445584 8.642173 8.556959 28 C 6.763568 12.235674 9.302493 9.136408 9.068373 29 C 6.318064 11.302930 8.099754 8.410646 8.370822 30 C 5.010610 10.045964 6.895938 7.027432 7.003651 31 C 8.187567 13.545050 10.547784 10.561274 10.485802 32 H 8.291695 5.824166 5.460074 5.620103 6.150497 33 H 4.969708 6.043909 5.590797 2.744196 3.456880 34 H 4.758966 2.556856 4.535584 2.447859 1.986706 35 H 8.070517 2.588931 4.541881 6.110715 5.812515 36 H 3.758767 6.099529 2.203554 3.376445 3.655546 37 H 2.415731 9.181330 7.671534 5.200166 5.097254 38 H 4.386445 10.879623 8.812598 7.141998 7.050378 39 H 6.740406 12.877580 10.470835 9.422692 9.321215 40 H 7.154215 11.662442 8.234214 9.044577 9.017298 41 H 4.968393 9.380513 5.957693 6.602929 6.610946 42 H 4.911494 6.233864 2.330743 3.303499 4.068048 43 H 3.880590 6.730215 3.885991 2.530412 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007680 6.935777 6.024828 0.000000 10 N 15.554768 14.363868 13.521821 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014112 15.524615 12 C 1.321034 2.207841 1.346898 6.787526 14.301525 13 C 3.595904 2.433411 1.441892 4.662664 12.099460 14 C 4.352334 3.394853 2.483964 3.781496 11.377410 15 C 4.510356 3.316373 2.958694 4.655152 12.075965 16 C 4.499806 3.863962 3.574011 5.584635 12.925227 17 C 5.218985 4.490661 4.566160 6.621962 13.711626 18 C 5.917878 4.711580 5.055310 6.866652 13.694291 19 C 5.901844 4.252467 4.626639 6.161506 12.930509 20 C 5.222019 3.514949 3.597878 5.056835 12.136693 21 C 5.776293 4.608852 3.770340 2.379110 9.932250 22 C 6.738017 5.838731 4.841627 1.342862 8.902522 23 C 8.440365 7.956864 6.791086 2.305574 7.773697 24 C 8.858987 8.014887 6.987432 1.337213 6.858080 25 C 10.281729 9.325371 8.352167 2.437192 5.387105 26 C 11.267730 10.484598 9.431098 3.716162 4.831591 27 C 12.588513 11.709342 10.700476 4.858430 3.508419 28 C 13.005021 11.900448 11.007400 5.060195 2.592690 29 C 12.168102 10.898850 10.104904 4.217128 3.509881 30 C 10.799342 9.576496 8.753926 2.832254 4.831356 31 C 14.409353 13.252993 12.390164 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966652 16.445880 33 H 2.151464 3.234414 2.133861 6.572165 13.985492 34 H 4.316503 4.223872 3.700488 5.788914 13.148755 35 H 6.750235 5.609115 6.064398 7.794325 14.370661 36 H 6.286599 4.767119 4.184225 2.555249 9.730786 37 H 9.152142 8.850784 7.633201 3.342231 7.710917 38 H 11.107389 10.538925 9.400776 4.075532 5.629971 39 H 13.379727 12.609962 11.553322 5.821202 3.491284 40 H 12.672737 11.249897 10.561339 4.855794 3.492933 41 H 10.215303 8.838126 8.121302 2.471664 5.649575 42 H 4.206875 2.499574 2.052584 4.768009 11.974268 43 H 3.976659 3.231296 2.076978 4.542175 11.801084 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518908 0.000000 14 C 4.329701 3.270067 1.550480 0.000000 15 C 4.198946 3.791065 2.563539 1.563796 0.000000 16 C 4.365916 3.996524 3.598224 2.565561 1.398678 17 C 4.873996 5.004522 4.741064 3.835807 2.398103 18 C 5.270302 5.757661 5.120951 4.365376 2.801597 19 C 5.105960 5.599892 4.452519 3.869121 2.433917 20 C 4.557788 4.674560 3.170795 2.590862 1.396230 21 C 5.681392 4.645622 2.492086 1.479092 2.432380 22 C 6.832787 5.511584 3.558635 2.568484 3.623116 23 C 8.806756 7.150869 5.608726 4.726772 5.850212 24 C 9.018013 7.588899 5.663286 4.791092 5.769570 25 C 10.383191 9.014000 6.984053 6.162054 7.047039 26 C 11.483537 9.973588 8.098744 7.293735 8.254252 27 C 12.751983 11.297890 9.336190 8.555078 9.452107 28 C 13.025019 11.745187 9.600071 8.841483 9.607145 29 C 12.072587 10.949567 8.686550 7.940474 8.598334 30 C 10.728842 9.580180 7.345176 6.566667 7.266909 31 C 14.399535 13.153282 10.973181 10.236596 10.961725 32 H 1.081832 3.133811 4.456764 5.287648 4.952562 33 H 3.149742 1.080257 2.848565 3.379706 4.186251 34 H 4.510348 3.770176 3.836838 2.794749 2.180995 35 H 6.058943 6.715674 6.196107 5.450860 3.887393 36 H 5.965130 5.257545 2.898516 2.195696 2.671528 37 H 9.627623 7.863186 6.518313 5.672257 6.813101 38 H 11.450048 9.802990 8.139297 7.338526 8.390985 39 H 13.614238 12.077116 10.213822 9.440720 10.382359 40 H 12.469278 11.495556 9.142882 8.436453 8.971716 41 H 10.032980 9.047064 6.716725 5.959260 6.533966 42 H 3.746992 3.333225 1.087780 2.178595 2.831372 43 H 4.105036 2.764493 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398041 1.385675 0.000000 20 C 2.395452 2.722379 2.370438 1.369851 0.000000 21 C 3.550479 4.681610 4.983569 4.278507 3.001580 22 C 4.499927 5.668779 6.090596 5.496080 4.297562 23 C 6.443781 7.635982 8.236315 7.802397 6.666589 24 C 6.553991 7.637311 8.006595 7.404604 6.311723 25 C 7.861122 8.855486 9.106005 8.442825 7.428720 26 C 8.979277 10.010522 10.355318 9.762074 8.738475 27 C 10.206593 11.175000 11.429593 10.791950 9.825502 28 C 10.447750 11.314676 11.399058 10.667026 9.783478 29 C 9.510873 10.313164 10.282483 9.478825 8.638428 30 C 8.184688 9.044008 9.080675 8.295730 7.386430 31 C 11.808060 12.627151 12.650812 11.898871 11.068168 32 H 5.022134 5.272507 5.522895 5.428703 5.117085 33 H 4.326502 5.477634 6.377182 6.269680 5.258952 34 H 1.083534 2.130932 3.400385 3.888453 3.398261 35 H 3.398116 2.138419 1.090246 2.177757 3.378196 36 H 3.946944 4.857253 4.848330 3.905025 2.692914 37 H 7.302578 8.501451 9.180691 8.817280 7.695642 38 H 9.020672 10.120561 10.603169 10.099115 9.031827 39 H 11.085680 12.078569 12.394020 11.799278 10.821066 40 H 9.929206 10.633732 10.463070 9.594551 8.846508 41 H 7.523088 8.313474 8.235872 7.376938 6.508092 42 H 4.065665 5.020361 5.102620 4.185230 2.931021 43 H 4.462674 5.698483 6.162562 5.501765 4.184571 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606966 2.556861 1.471236 0.000000 26 C 6.024016 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476244 5.552763 4.974253 3.757488 2.422286 30 C 5.109652 4.168456 3.799153 2.478752 1.402557 31 C 8.799494 7.748785 6.624666 5.695298 4.224309 32 H 6.611442 7.815413 9.847625 10.014188 11.360382 33 H 4.654052 5.271184 6.595641 7.207328 8.651512 34 H 3.879033 4.603662 6.250455 6.590819 7.961115 35 H 6.020365 7.086596 9.181378 8.919297 9.958116 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241121 2.944459 38 H 6.206899 4.845772 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958288 6.195209 5.919934 4.625466 3.406385 41 H 4.481717 3.781778 4.074657 2.669610 2.150343 42 H 2.694567 3.884269 6.082664 5.894699 7.090494 43 H 2.764276 3.470896 5.186834 5.365396 6.680053 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492294 13.744741 13.969748 12.973689 11.643783 33 H 9.496677 10.848673 11.411935 10.726932 9.359061 34 H 8.963635 10.245808 10.627428 9.804447 8.458992 35 H 11.203594 12.232542 12.149248 11.015966 9.868401 36 H 6.254930 7.328237 7.317985 6.226438 4.926351 37 H 2.887013 4.220742 5.270104 5.310309 4.321358 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291647 9.443218 9.555964 8.539668 7.252179 43 H 7.685584 8.936919 9.298528 8.492771 7.167843 31 32 33 34 35 31 C 0.000000 32 H 15.330638 0.000000 33 H 12.830317 4.165822 0.000000 34 H 12.014265 5.238739 3.876464 0.000000 35 H 13.357971 6.163869 7.358658 4.263466 0.000000 36 H 8.635853 6.801133 5.435134 4.512536 5.832778 37 H 6.601866 10.683924 7.201701 6.999934 10.110634 38 H 4.578029 12.488252 9.222511 8.875666 11.479579 39 H 2.673873 14.626059 11.561768 11.056334 13.198276 40 H 2.675616 13.320573 11.359761 10.323188 11.138676 41 H 4.594959 10.902178 8.938114 7.912109 9.009870 42 H 10.879793 4.589838 3.830849 4.538331 6.140703 43 H 10.673393 5.132859 2.757826 4.520975 7.245367 36 37 38 39 40 36 H 0.000000 37 H 5.536542 0.000000 38 H 6.610162 2.214332 0.000000 39 H 8.328858 4.661462 2.450467 0.000000 40 H 6.550766 6.335727 4.962030 4.307555 0.000000 41 H 4.118732 4.806705 4.304431 4.960358 2.477848 42 H 2.674339 7.055742 8.462790 10.374459 8.879941 43 H 3.312454 6.014275 7.645596 9.756621 9.027435 41 42 43 41 H 0.000000 42 H 6.516996 0.000000 43 H 6.661103 1.782104 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149175 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6052584828 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000076 -0.000044 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2174 1841. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 6 cycles NFock= 6 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 -0.000000406 -0.000000064 0.000000023 2 9 -0.000001382 0.000000996 0.000000643 3 9 0.000000356 0.000000016 0.000000109 4 8 -0.000001143 -0.000000056 -0.000000282 5 1 -0.000000873 0.000000213 -0.000000089 6 7 -0.000002018 -0.000000577 -0.000000792 7 7 -0.000000550 -0.000000722 -0.000000639 8 7 -0.000001350 -0.000000574 -0.000000529 9 7 0.000000535 -0.000000034 0.000000071 10 7 0.000002616 0.000000224 0.000000708 11 6 -0.000001359 -0.000000459 -0.000000946 12 6 -0.000001007 -0.000000660 -0.000000768 13 6 -0.000000563 -0.000000528 -0.000000734 14 6 -0.000000432 -0.000000140 0.000000143 15 6 -0.000000664 0.000000375 -0.000000266 16 6 -0.000000882 0.000000505 0.000000311 17 6 -0.000001066 0.000000631 0.000000350 18 6 -0.000000549 0.000000850 0.000000581 19 6 -0.000000079 0.000000417 0.000000421 20 6 -0.000000362 -0.000000059 0.000000019 21 6 -0.000000074 -0.000000153 -0.000000050 22 6 0.000000029 0.000000034 -0.000000198 23 6 -0.000000077 0.000000059 0.000000065 24 6 0.000000523 -0.000000086 0.000000051 25 6 0.000000887 0.000000003 0.000000334 26 6 0.000000984 -0.000000001 0.000000115 27 6 0.000001372 0.000000040 0.000000413 28 6 0.000001793 0.000000125 0.000000485 29 6 0.000001846 0.000000225 0.000000358 30 6 0.000001399 0.000000084 0.000000319 31 6 0.000002388 0.000000101 0.000000442 32 1 -0.000001510 -0.000000597 -0.000000771 33 1 -0.000001570 -0.000000558 -0.000000718 34 1 -0.000001263 0.000000487 0.000000279 35 1 -0.000000582 0.000000921 0.000000700 36 1 0.000000316 -0.000000095 -0.000000084 37 1 -0.000000093 0.000000008 -0.000000037 38 1 0.000000591 0.000000062 0.000000135 39 1 0.000001389 0.000000101 0.000000299 40 1 0.000002188 0.000000132 0.000000511 41 1 0.000001392 0.000000076 0.000000318 42 1 -0.000000189 -0.000000648 -0.000000589 43 1 -0.000000562 -0.000000675 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002616 RMS 0.000000763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000062 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 27 DE= -1.86D-11 DEPred=-1.80D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.74D-04 DXMaxT set to 1.38D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00041 0.00318 0.00465 0.00660 0.01117 Eigenvalues --- 0.01160 0.01453 0.01517 0.01704 0.01787 Eigenvalues --- 0.01795 0.01817 0.01863 0.02025 0.02064 Eigenvalues --- 0.02066 0.02127 0.02132 0.02152 0.02167 Eigenvalues --- 0.02170 0.02174 0.02200 0.02207 0.02223 Eigenvalues --- 0.02291 0.02361 0.02399 0.02472 0.02491 Eigenvalues --- 0.02518 0.03676 0.04119 0.04789 0.04930 Eigenvalues --- 0.05520 0.06215 0.06659 0.07105 0.07339 Eigenvalues --- 0.07650 0.08462 0.09367 0.11415 0.12796 Eigenvalues --- 0.15006 0.15615 0.15806 0.15930 0.15982 Eigenvalues --- 0.15997 0.16005 0.16006 0.16015 0.16091 Eigenvalues --- 0.16171 0.16444 0.18933 0.20723 0.22046 Eigenvalues --- 0.22383 0.23006 0.23200 0.23650 0.23766 Eigenvalues --- 0.23898 0.23963 0.24204 0.24718 0.24980 Eigenvalues --- 0.25110 0.25183 0.25417 0.25813 0.26265 Eigenvalues --- 0.27405 0.28204 0.31788 0.33246 0.34353 Eigenvalues --- 0.34420 0.34779 0.34971 0.35227 0.35320 Eigenvalues --- 0.35359 0.35404 0.35447 0.35537 0.35733 Eigenvalues --- 0.35821 0.35946 0.36124 0.36774 0.39372 Eigenvalues --- 0.39663 0.40424 0.41166 0.41751 0.42377 Eigenvalues --- 0.43157 0.43832 0.44729 0.45561 0.45615 Eigenvalues --- 0.46501 0.46605 0.46687 0.47079 0.48545 Eigenvalues --- 0.48992 0.50397 0.51383 0.51842 0.52167 Eigenvalues --- 0.53631 0.53855 0.54270 0.55689 0.57178 Eigenvalues --- 0.59838 0.66475 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.46831864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.09633313D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18046 R3 2.54885 -0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 -0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25390 0.00000 0.00000 0.00000 0.00000 2.25390 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 -0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 0.00000 0.00000 0.00000 0.00000 1.95679 A24 1.93389 -0.00000 0.00000 -0.00000 -0.00000 1.93389 A25 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A26 1.85189 0.00000 0.00000 0.00000 0.00000 1.85190 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 -0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12882 -0.00000 0.00000 -0.00000 -0.00000 2.12882 A36 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A37 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 A38 2.14214 0.00000 0.00000 0.00000 0.00000 2.14214 A39 2.07150 -0.00000 0.00000 0.00000 0.00000 2.07150 A40 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A44 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 A45 2.01183 -0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 -0.00000 0.00000 -0.00000 -0.00000 1.96698 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A49 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A51 2.23415 0.00000 0.00000 0.00000 0.00000 2.23415 A52 1.99519 -0.00000 0.00000 -0.00000 -0.00000 1.99519 A53 2.10024 0.00000 0.00000 -0.00000 -0.00000 2.10024 A54 2.18772 -0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A56 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A57 2.08057 0.00000 0.00000 -0.00000 -0.00000 2.08057 A58 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A59 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06866 A61 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.09503 0.00000 0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A72 2.09744 -0.00000 0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 0.00000 0.00000 3.08055 D3 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D4 3.13672 -0.00000 0.00000 0.00000 0.00000 3.13672 D5 -2.88444 0.00000 0.00000 0.00000 0.00000 -2.88444 D6 -0.78186 0.00000 0.00000 -0.00000 -0.00000 -0.78186 D7 1.29854 0.00000 0.00000 0.00000 0.00000 1.29854 D8 0.00209 -0.00000 0.00000 -0.00000 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-3.07963 -0.00000 0.00000 -0.00000 -0.00000 -3.07963 D28 -0.00883 0.00000 0.00000 0.00000 0.00000 -0.00883 D29 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D30 1.14124 -0.00000 0.00000 -0.00001 -0.00001 1.14124 D31 -0.97579 0.00000 0.00000 -0.00001 -0.00001 -0.97580 D32 -3.02513 -0.00000 0.00000 -0.00001 -0.00001 -3.02514 D33 -3.05035 -0.00000 0.00000 -0.00001 -0.00001 -3.05036 D34 1.11580 0.00000 0.00000 -0.00000 -0.00000 1.11579 D35 -0.93354 0.00000 0.00000 -0.00001 -0.00001 -0.93355 D36 -0.96168 -0.00000 0.00000 -0.00001 -0.00001 -0.96169 D37 -3.07871 0.00000 0.00000 -0.00001 -0.00001 -3.07872 D38 1.15513 -0.00000 0.00000 -0.00001 -0.00001 1.15513 D39 -0.04201 0.00000 0.00000 0.00000 0.00000 -0.04201 D40 -3.12981 0.00000 0.00000 0.00000 0.00000 -3.12981 D41 2.00260 -0.00000 0.00000 0.00000 0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 -0.00000 0.00000 0.00000 0.00000 -2.18309 D44 1.01229 -0.00000 0.00000 -0.00000 -0.00000 1.01229 D45 0.11202 0.00000 0.00000 0.00000 0.00000 0.11203 D46 -3.02588 0.00000 0.00000 0.00000 0.00000 -3.02588 D47 -1.93161 0.00000 0.00000 0.00000 0.00000 -1.93161 D48 1.21367 -0.00000 0.00000 0.00000 0.00000 1.21367 D49 2.25253 0.00000 0.00000 0.00000 0.00000 2.25254 D50 -0.88537 0.00000 0.00000 0.00000 0.00000 -0.88537 D51 -3.11151 0.00000 0.00000 0.00000 0.00000 -3.11150 D52 -0.02702 0.00000 0.00000 0.00000 0.00000 -0.02702 D53 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D54 3.06295 0.00000 0.00000 0.00000 0.00000 3.06296 D55 0.05264 -0.00000 0.00000 -0.00000 -0.00000 0.05263 D56 -3.12650 -0.00000 0.00000 -0.00000 -0.00000 -3.12650 D57 -3.03615 -0.00000 0.00000 -0.00000 -0.00000 -3.03616 D58 0.06790 -0.00000 0.00000 -0.00000 -0.00000 0.06789 D59 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D60 -0.05195 0.00000 0.00000 0.00000 0.00000 -0.05195 D61 0.05231 -0.00000 0.00000 0.00000 0.00000 0.05231 D62 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 0.00000 0.00000 -0.03856 D71 0.07740 0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12300 -0.00000 0.00000 0.00000 0.00000 -3.12300 D73 -3.06783 0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D77 -3.13072 -0.00000 0.00000 -0.00000 -0.00000 -3.13072 D78 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D79 -3.08416 -0.00000 0.00000 -0.00002 -0.00002 -3.08418 D80 0.05774 -0.00000 0.00000 -0.00002 -0.00002 0.05771 D81 0.06794 -0.00000 0.00000 -0.00002 -0.00002 0.06792 D82 -3.07335 -0.00000 0.00000 -0.00002 -0.00002 -3.07337 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00241 0.00000 0.00000 -0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13598 0.00000 0.00000 0.00000 0.00000 3.13598 D94 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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 0.000013 0.000004 NO Predicted change in Energy=-6.213134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190276 5.354458 7.722090 2 9 0 -0.344007 7.429796 1.434600 3 9 0 2.934381 10.161153 4.812045 4 8 0 2.704690 5.928750 5.037161 5 1 0 1.758401 5.737549 4.980417 6 7 0 5.193138 6.071979 1.651758 7 7 0 4.919348 8.139122 2.531008 8 7 0 4.746131 7.191221 3.480004 9 7 0 1.870564 7.727011 8.747127 10 7 0 -0.083968 9.144909 15.957699 11 6 0 5.185171 7.417328 1.457169 12 6 0 4.908825 5.969092 2.937725 13 6 0 4.398251 7.547535 4.833175 14 6 0 2.893234 7.321129 5.129238 15 6 0 2.002713 8.103252 4.109084 16 6 0 1.188288 7.402130 3.213853 17 6 0 0.434968 8.117604 2.294459 18 6 0 0.419858 9.513692 2.277645 19 6 0 1.253697 10.206753 3.140473 20 6 0 2.035006 9.495768 4.012567 21 6 0 2.540021 7.843625 6.467129 22 6 0 2.190737 7.122122 7.591759 23 6 0 1.766267 5.502504 9.344086 24 6 0 1.638429 6.849374 9.728965 25 6 0 1.271641 7.319078 11.074098 26 6 0 1.088880 6.426556 12.139421 27 6 0 0.740205 6.891739 13.397822 28 6 0 0.569743 8.267098 13.607349 29 6 0 0.752298 9.169068 12.548984 30 6 0 1.100377 8.693409 11.295568 31 6 0 0.209354 8.751033 14.903698 32 1 0 5.387083 7.879734 0.500209 33 1 0 4.812965 5.058634 3.511166 34 1 0 1.162585 6.319537 3.176732 35 1 0 -0.287898 10.011849 1.614654 36 1 0 2.549573 8.921497 6.592726 37 1 0 1.620473 4.619413 9.951616 38 1 0 1.220977 5.359269 12.000097 39 1 0 0.600880 6.196380 14.218094 40 1 0 0.620275 10.232784 12.714067 41 1 0 1.242765 9.382995 10.471280 42 1 0 4.653375 8.595538 4.974123 43 1 0 4.975028 6.932532 5.528058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089580 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793435 4.952387 4.244605 0.000000 5 H 2.801793 4.456078 4.580344 0.967079 0.000000 6 N 6.810356 5.705331 5.640101 4.204027 4.794709 7 N 6.492266 5.422929 3.637559 4.008897 4.664627 8 N 5.282176 5.490911 3.725221 2.861128 3.645673 9 N 2.604213 7.646288 4.747802 4.206348 4.261296 10 N 9.346923 14.626334 11.591755 11.720856 11.640668 11 C 7.243898 5.529238 4.883628 4.602716 5.194005 12 C 5.537005 5.655553 4.998488 3.044252 3.761831 13 C 4.246241 5.835511 2.995724 2.351643 3.204144 14 C 3.329388 4.913439 2.857979 1.408100 1.953898 15 C 4.543661 3.621257 2.365822 2.466284 2.532875 16 C 5.051845 2.348283 3.635280 2.791912 2.493312 17 C 6.338395 1.348792 4.094068 4.179130 3.824984 18 C 7.076411 2.374202 3.628390 5.068253 4.832797 19 C 6.738929 3.629621 2.370850 4.899400 4.859414 20 C 5.561934 4.071100 1.375056 3.771191 3.890687 21 C 2.809484 5.815085 2.875023 2.395553 2.693845 22 C 1.772462 6.665598 4.185155 2.866053 2.987150 23 C 1.683024 8.409975 6.603552 4.428535 4.370001 24 C 2.562588 8.547715 6.068235 4.898723 4.878448 25 C 3.992440 9.774584 7.074984 6.358558 6.314358 26 C 4.677101 10.846789 8.428732 7.300736 7.223179 27 C 6.056391 12.024296 9.445583 8.642177 8.556961 28 C 6.763569 12.235678 9.302490 9.136410 9.068378 29 C 6.318064 11.302941 8.099750 8.410647 8.370829 30 C 5.010611 10.045977 6.895934 7.027433 7.003659 31 C 8.187568 13.545053 10.547780 10.561276 10.485807 32 H 8.291692 5.824168 5.460087 5.620098 6.150492 33 H 4.969698 6.043914 5.590802 2.744191 3.456876 34 H 4.758971 2.556857 4.535584 2.447856 1.986703 35 H 8.070527 2.588931 4.541881 6.110714 5.812515 36 H 3.758767 6.099528 2.203553 3.376445 3.655547 37 H 2.415731 9.181340 7.671534 5.200170 5.097261 38 H 4.386446 10.879613 8.812601 7.142002 7.050378 39 H 6.740407 12.877571 10.470836 9.422695 9.321216 40 H 7.154216 11.662459 8.234207 9.044578 9.017306 41 H 4.968393 9.380533 5.957687 6.602930 6.610955 42 H 4.911495 6.233860 2.330743 3.303499 4.068048 43 H 3.880585 6.730216 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007678 6.935781 6.024828 0.000000 10 N 15.554765 14.363872 13.521820 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014114 15.524617 12 C 1.321034 2.207841 1.346899 6.787523 14.301522 13 C 3.595904 2.433411 1.441892 4.662664 12.099460 14 C 4.352333 3.394857 2.483964 3.781497 11.377411 15 C 4.510359 3.316379 2.958697 4.655154 12.075966 16 C 4.499807 3.863967 3.574013 5.584637 12.925229 17 C 5.218987 4.490666 4.566162 6.621966 13.711630 18 C 5.917881 4.711586 5.055312 6.866657 13.694296 19 C 5.901849 4.252475 4.626642 6.161511 12.930512 20 C 5.222025 3.514959 3.597883 5.056837 12.136694 21 C 5.776293 4.608857 3.770341 2.379110 9.932250 22 C 6.738013 5.838733 4.841626 1.342862 8.902522 23 C 8.440358 7.956865 6.791083 2.305574 7.773698 24 C 8.858983 8.014890 6.987430 1.337213 6.858080 25 C 10.281726 9.325375 8.352166 2.437193 5.387105 26 C 11.267729 10.484606 9.431102 3.716163 4.831590 27 C 12.588513 11.709349 10.700479 4.858431 3.508419 28 C 13.005017 11.900452 11.007399 5.060196 2.592689 29 C 12.168096 10.898850 10.104899 4.217127 3.509881 30 C 10.799336 9.576496 8.753920 2.832254 4.831356 31 C 14.409349 13.252997 12.390163 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445883 33 H 2.151464 3.234414 2.133861 6.572158 13.985485 34 H 4.316502 4.223875 3.700488 5.788914 13.148755 35 H 6.750237 5.609119 6.064398 7.794332 14.370669 36 H 6.286601 4.767126 4.184228 2.555249 9.730785 37 H 9.152133 8.850783 7.633197 3.342231 7.710919 38 H 11.107391 10.538936 9.400784 4.075534 5.629970 39 H 13.379728 12.609972 11.553328 5.821203 3.491284 40 H 12.672729 11.249895 10.561331 4.855793 3.492933 41 H 10.215294 8.838122 8.121292 2.471662 5.649576 42 H 4.206876 2.499574 2.052584 4.768012 11.974271 43 H 3.976660 3.231295 2.076978 4.542170 11.801079 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329702 3.270068 1.550481 0.000000 15 C 4.198951 3.791070 2.563539 1.563796 0.000000 16 C 4.365918 3.996528 3.598223 2.565561 1.398677 17 C 4.873999 5.004527 4.741062 3.835807 2.398102 18 C 5.270306 5.757666 5.120949 4.365376 2.801596 19 C 5.105967 5.599897 4.452517 3.869121 2.433917 20 C 4.557797 4.674566 3.170795 2.590862 1.396230 21 C 5.681395 4.645622 2.492086 1.479092 2.432381 22 C 6.832787 5.511580 3.558634 2.568485 3.623119 23 C 8.806754 7.150862 5.608726 4.726774 5.850217 24 C 9.018013 7.588895 5.663285 4.791093 5.769573 25 C 10.383192 9.013996 6.984053 6.162055 7.047042 26 C 11.483541 9.973588 8.098750 7.293738 8.254253 27 C 12.751987 11.297889 9.336195 8.555080 9.452108 28 C 13.025020 11.745183 9.600071 8.841483 9.607147 29 C 12.072585 10.949560 8.686544 7.940473 8.598338 30 C 10.728840 9.580173 7.345169 6.566666 7.266914 31 C 14.399537 13.153278 10.973181 10.236596 10.961726 32 H 1.081832 3.133811 4.456764 5.287650 4.952566 33 H 3.149742 1.080257 2.848565 3.379705 4.186254 34 H 4.510348 3.770179 3.836837 2.794748 2.180994 35 H 6.058945 6.715678 6.196105 5.450860 3.887393 36 H 5.965136 5.257547 2.898517 2.195696 2.671527 37 H 9.627618 7.863177 6.518311 5.672258 6.813106 38 H 11.450055 9.802994 8.139308 7.338531 8.390985 39 H 13.614244 12.077118 10.213831 9.440723 10.382359 40 H 12.469275 11.495547 9.142873 8.436451 8.971720 41 H 10.032976 9.047053 6.716713 5.959257 6.533972 42 H 3.746992 3.333226 1.087780 2.178596 2.831369 43 H 4.105036 2.764494 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550479 4.681611 4.983572 4.278509 3.001581 22 C 4.499930 5.668783 6.090602 5.496084 4.297564 23 C 6.443787 7.635990 8.236324 7.802404 6.666593 24 C 6.553995 7.637317 8.006602 7.404610 6.311725 25 C 7.861126 8.855491 9.106012 8.442831 7.428722 26 C 8.979275 10.010520 10.355318 9.762075 8.738476 27 C 10.206591 11.174999 11.429594 10.791951 9.825502 28 C 10.447752 11.314680 11.399064 10.667031 9.783479 29 C 9.510880 10.313174 10.282495 9.478833 8.638431 30 C 8.184696 9.044019 9.080689 8.295739 7.386434 31 C 11.808062 12.627155 12.650818 11.898875 11.068169 32 H 5.022136 5.272510 5.522899 5.428711 5.117094 33 H 4.326506 5.477639 6.377186 6.269684 5.258956 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946943 4.857252 4.848330 3.905026 2.692914 37 H 7.302585 8.501460 9.180702 8.817288 7.695647 38 H 9.020667 10.120555 10.603165 10.099114 9.031827 39 H 11.085676 12.078564 12.394017 11.799277 10.821065 40 H 9.929215 10.633746 10.463086 9.594561 8.846511 41 H 7.523100 8.313492 8.235892 7.376952 6.508097 42 H 4.065661 5.020357 5.102614 4.185224 2.931017 43 H 4.462675 5.698483 6.162560 5.501763 4.184570 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024018 4.730658 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334502 5.220159 4.265430 2.794416 29 C 6.476242 5.552763 4.974254 3.757488 2.422286 30 C 5.109650 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748786 6.624667 5.695299 4.224309 32 H 6.611445 7.815413 9.847623 10.014189 11.360384 33 H 4.654049 5.271177 6.595631 7.207320 8.651504 34 H 3.879032 4.603663 6.250459 6.590821 7.961116 35 H 6.020368 7.086603 9.181389 8.919307 9.958125 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944460 38 H 6.206903 4.845774 2.715190 2.748221 2.168154 39 H 8.157888 6.876988 5.059205 4.653513 3.405155 40 H 6.958286 6.195208 5.919935 4.625466 3.406385 41 H 4.481714 3.781777 4.074658 2.669610 2.150343 42 H 2.694570 3.884270 6.082666 5.894702 7.090498 43 H 2.764273 3.470891 5.186829 5.365392 6.680049 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492299 13.744746 13.969751 12.973689 11.643783 33 H 9.496673 10.848669 11.411927 10.726921 9.359050 34 H 8.963631 10.245805 10.627428 9.804452 8.458998 35 H 11.203596 12.232544 12.149257 11.015982 9.868419 36 H 6.254932 7.328238 7.317985 6.226436 4.926349 37 H 2.887014 4.220744 5.270106 5.310312 4.321360 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876025 3.396044 2.145502 1.084091 42 H 8.291658 9.443227 9.555967 8.539664 7.252174 43 H 7.685589 8.936922 9.298524 8.492759 7.167829 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830309 4.165822 0.000000 34 H 12.014265 5.238738 3.876468 0.000000 35 H 13.357979 6.163871 7.358661 4.263467 0.000000 36 H 8.635852 6.801139 5.435133 4.512533 5.832779 37 H 6.601868 10.683920 7.201689 6.999939 10.110647 38 H 4.578028 12.488259 9.222511 8.875658 11.479575 39 H 2.673873 14.626065 11.561766 11.056327 13.198274 40 H 2.675617 13.320572 11.359748 10.323196 11.138697 41 H 4.594959 10.902175 8.938099 7.912120 9.009895 42 H 10.879796 4.589838 3.830849 4.538327 6.140696 43 H 10.673389 5.132859 2.757827 4.520976 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610167 2.214331 0.000000 39 H 8.328860 4.661462 2.450466 0.000000 40 H 6.550762 6.335730 4.962030 4.307555 0.000000 41 H 4.118727 4.806707 4.304431 4.960357 2.477848 42 H 2.674342 7.055743 8.462807 10.374472 8.879932 43 H 3.312451 6.014269 7.645610 9.756629 9.027417 41 42 43 41 H 0.000000 42 H 6.516984 0.000000 43 H 6.661081 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149171 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6047820071 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000018 -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 3.66D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2886 2738. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2446 2014. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 3 cycles NFock= 3 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 -0.000000572 -0.000000026 -0.000000045 2 9 -0.000001352 0.000001006 0.000000600 3 9 0.000000245 -0.000000079 0.000000010 4 8 -0.000000958 -0.000000073 -0.000000095 5 1 -0.000000943 0.000000240 0.000000035 6 7 -0.000001417 -0.000000673 -0.000000757 7 7 -0.000001218 -0.000000576 -0.000000743 8 7 -0.000000629 -0.000000557 -0.000000610 9 7 0.000000506 -0.000000159 -0.000000012 10 7 0.000002686 0.000000203 0.000000653 11 6 -0.000001385 -0.000000491 -0.000000655 12 6 -0.000001925 -0.000000608 -0.000000888 13 6 -0.000000464 -0.000000570 -0.000000506 14 6 -0.000000600 -0.000000078 -0.000000004 15 6 -0.000000449 0.000000013 0.000000170 16 6 -0.000000899 0.000000536 0.000000225 17 6 -0.000001129 0.000000595 0.000000354 18 6 -0.000000772 0.000000340 0.000000404 19 6 -0.000000112 0.000001361 0.000000388 20 6 0.000000002 -0.000000195 0.000000149 21 6 -0.000000048 -0.000000257 -0.000000026 22 6 0.000000101 0.000000094 0.000000015 23 6 0.000000102 0.000000039 -0.000000220 24 6 0.000000436 0.000000129 0.000000046 25 6 0.000000963 0.000000061 0.000000174 26 6 0.000000965 0.000000043 0.000000132 27 6 0.000001369 0.000000232 0.000000382 28 6 0.000001860 0.000000109 0.000000440 29 6 0.000001815 0.000000081 0.000000506 30 6 0.000001398 0.000000040 0.000000311 31 6 0.000002281 0.000000108 0.000000409 32 1 -0.000001468 -0.000000618 -0.000000785 33 1 -0.000001585 -0.000000582 -0.000000765 34 1 -0.000001310 0.000000481 0.000000173 35 1 -0.000000623 0.000001008 0.000000678 36 1 0.000000309 -0.000000167 -0.000000046 37 1 -0.000000099 0.000000017 -0.000000041 38 1 0.000000620 0.000000011 0.000000119 39 1 0.000001405 0.000000087 0.000000298 40 1 0.000002180 0.000000132 0.000000503 41 1 0.000001380 0.000000086 0.000000303 42 1 -0.000000196 -0.000000633 -0.000000572 43 1 -0.000000473 -0.000000711 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002686 RMS 0.000000766 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 0.000000088 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 DE= 1.14D-10 DEPred=-6.21D-12 R=-1.83D+01 Trust test=-1.83D+01 RLast= 5.54D-05 DXMaxT set to 6.89D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00331 0.00485 0.00636 0.01105 Eigenvalues --- 0.01146 0.01458 0.01512 0.01699 0.01763 Eigenvalues --- 0.01787 0.01811 0.01867 0.02029 0.02064 Eigenvalues --- 0.02066 0.02127 0.02132 0.02147 0.02168 Eigenvalues --- 0.02171 0.02177 0.02200 0.02207 0.02228 Eigenvalues --- 0.02292 0.02364 0.02404 0.02469 0.02495 Eigenvalues --- 0.02520 0.03831 0.04191 0.04807 0.04957 Eigenvalues --- 0.05508 0.06238 0.06660 0.07062 0.07348 Eigenvalues --- 0.07664 0.08463 0.09407 0.11752 0.12778 Eigenvalues --- 0.14888 0.15606 0.15846 0.15929 0.15968 Eigenvalues --- 0.15997 0.16006 0.16007 0.16020 0.16092 Eigenvalues --- 0.16204 0.16391 0.18664 0.20786 0.22039 Eigenvalues --- 0.22395 0.22999 0.23303 0.23583 0.23736 Eigenvalues --- 0.23878 0.23970 0.24231 0.24703 0.24986 Eigenvalues --- 0.25121 0.25197 0.25403 0.25807 0.26258 Eigenvalues --- 0.27410 0.28252 0.31896 0.33139 0.34311 Eigenvalues --- 0.34496 0.34721 0.34975 0.35225 0.35318 Eigenvalues --- 0.35359 0.35389 0.35447 0.35537 0.35786 Eigenvalues --- 0.35845 0.35937 0.36230 0.36625 0.39593 Eigenvalues --- 0.39833 0.40594 0.41159 0.41770 0.42375 Eigenvalues --- 0.43099 0.43597 0.44644 0.45539 0.45698 Eigenvalues --- 0.46515 0.46617 0.46713 0.47158 0.48878 Eigenvalues --- 0.49000 0.50540 0.51381 0.51810 0.52170 Eigenvalues --- 0.53723 0.53964 0.54335 0.55800 0.57147 Eigenvalues --- 0.59919 0.66229 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.86830230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.76628261D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18046 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 -0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 -0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 -0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 -0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55400 -0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25390 0.00000 0.00000 -0.00000 -0.00000 2.25390 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A23 1.95679 -0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93389 -0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93150 A26 1.85190 0.00000 0.00000 0.00000 0.00000 1.85190 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 -0.00000 0.00000 -0.00000 -0.00000 2.05914 A30 2.07354 0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 -0.00000 0.00000 0.00000 0.00000 2.13718 A32 2.07109 -0.00000 0.00000 -0.00000 -0.00000 2.07109 A33 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A37 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 A38 2.14214 -0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 -0.00000 0.00000 -0.00000 -0.00000 2.07149 A40 2.04603 -0.00000 0.00000 -0.00000 -0.00000 2.04603 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08523 A42 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A43 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000475 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-1.738345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190218 5.354463 7.722078 2 9 0 -0.343976 7.429846 1.434556 3 9 0 2.934400 10.161152 4.812052 4 8 0 2.704649 5.928753 5.037158 5 1 0 1.758357 5.737566 4.980406 6 7 0 5.193136 6.071949 1.651778 7 7 0 4.919361 8.139095 2.531027 8 7 0 4.746124 7.191195 3.480021 9 7 0 1.870547 7.727018 8.747126 10 7 0 -0.083926 9.144891 15.957721 11 6 0 5.185189 7.417298 1.457191 12 6 0 4.908804 5.969064 2.937742 13 6 0 4.398236 7.547513 4.833189 14 6 0 2.893213 7.321128 5.129237 15 6 0 2.002715 8.103265 4.109074 16 6 0 1.188294 7.402156 3.213830 17 6 0 0.434995 8.117642 2.294427 18 6 0 0.419904 9.513730 2.277615 19 6 0 1.253740 10.206780 3.140456 20 6 0 2.035027 9.495781 4.012559 21 6 0 2.539999 7.843629 6.467126 22 6 0 2.190706 7.122128 7.591754 23 6 0 1.766223 5.502509 9.344076 24 6 0 1.638409 6.849380 9.728962 25 6 0 1.271636 7.319081 11.074099 26 6 0 1.089012 6.426565 12.139451 27 6 0 0.740349 6.891742 13.397858 28 6 0 0.569762 8.267089 13.607360 29 6 0 0.752181 9.169053 12.548967 30 6 0 1.100251 8.693400 11.295546 31 6 0 0.209385 8.751019 14.903715 32 1 0 5.387118 7.879702 0.500233 33 1 0 4.812926 5.058608 3.511181 34 1 0 1.162577 6.319563 3.176705 35 1 0 -0.287835 10.011897 1.614613 36 1 0 2.549564 8.921500 6.592725 37 1 0 1.620410 4.619420 9.951605 38 1 0 1.221217 5.359288 12.000146 39 1 0 0.601132 6.196389 14.218152 40 1 0 0.620062 10.232760 12.714032 41 1 0 1.242535 9.382981 10.471235 42 1 0 4.653374 8.595512 4.974140 43 1 0 4.974999 6.932501 5.528076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089590 0.000000 3 F 5.668008 5.441991 0.000000 4 O 2.793429 4.952387 4.244604 0.000000 5 H 2.801792 4.456082 4.580342 0.967079 0.000000 6 N 6.810348 5.705321 5.640106 4.204030 4.794713 7 N 6.492258 5.422915 3.637563 4.008897 4.664627 8 N 5.282167 5.490902 3.725224 2.861129 3.645674 9 N 2.604214 7.646314 4.747800 4.206346 4.261301 10 N 9.346919 14.626391 11.591765 11.720853 11.640675 11 C 7.243890 5.529226 4.883634 4.602717 5.194008 12 C 5.536995 5.655542 4.998491 3.044252 3.761832 13 C 4.246233 5.835507 2.995726 2.351643 3.204144 14 C 3.329384 4.913439 2.857978 1.408100 1.953898 15 C 4.543663 3.621257 2.365822 2.466284 2.532876 16 C 5.051851 2.348284 3.635280 2.791912 2.493315 17 C 6.338403 1.348792 4.094068 4.179131 3.824987 18 C 7.076418 2.374202 3.628390 5.068254 4.832799 19 C 6.738934 3.629623 2.370850 4.899401 4.859416 20 C 5.561935 4.071099 1.375056 3.771191 3.890687 21 C 2.809483 5.815092 2.875020 2.395552 2.693845 22 C 1.772463 6.665613 4.185152 2.866050 2.987152 23 C 1.683024 8.409999 6.603547 4.428530 4.370004 24 C 2.562588 8.547746 6.068231 4.898719 4.878453 25 C 3.992439 9.774624 7.074983 6.358554 6.314364 26 C 4.677097 10.846880 8.428723 7.300730 7.223203 27 C 6.056387 12.024388 9.445579 8.642171 8.556983 28 C 6.763565 12.235729 9.302496 9.136407 9.068384 29 C 6.318062 11.302944 8.099765 8.410645 8.370819 30 C 5.010609 10.045969 6.895947 7.027431 7.003646 31 C 8.187564 13.545108 10.547788 10.561273 10.485813 32 H 8.291685 5.824155 5.460094 5.620100 6.150496 33 H 4.969686 6.043905 5.590804 2.744192 3.456877 34 H 4.758979 2.556856 4.535584 2.447857 1.986709 35 H 8.070536 2.588930 4.541881 6.110715 5.812518 36 H 3.758766 6.099535 2.203550 3.376445 3.655546 37 H 2.415732 9.181363 7.671530 5.200165 5.097264 38 H 4.386440 10.879740 8.812581 7.141993 7.050416 39 H 6.740402 12.877694 10.470827 9.422689 9.321247 40 H 7.154214 11.662431 8.234232 9.044577 9.017287 41 H 4.968393 9.380476 5.957711 6.602929 6.610925 42 H 4.911486 6.233855 2.330746 3.303499 4.068048 43 H 3.880574 6.730212 3.885991 2.530415 3.474852 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007672 6.935774 6.024819 0.000000 10 N 15.554753 14.363865 13.521809 7.604144 0.000000 11 C 1.359372 1.320901 2.082244 8.014108 15.524610 12 C 1.321034 2.207841 1.346898 6.787515 14.301506 13 C 3.595904 2.433411 1.441892 4.662654 12.099446 14 C 4.352335 3.394856 2.483964 3.781496 11.377412 15 C 4.510358 3.316375 2.958694 4.655165 12.075988 16 C 4.499801 3.863957 3.574006 5.584655 12.925263 17 C 5.218981 4.490655 4.566155 6.621988 13.711678 18 C 5.917877 4.711576 5.055306 6.866679 13.694348 19 C 5.901850 4.252471 4.626641 6.161527 12.930554 20 C 5.222026 3.514956 3.597882 5.056847 12.136720 21 C 5.776293 4.608855 3.770339 2.379110 9.932253 22 C 6.738009 5.838728 4.841620 1.342862 8.902523 23 C 8.440346 7.956853 6.791069 2.305574 7.773692 24 C 8.858971 8.014879 6.987417 1.337213 6.858079 25 C 10.281713 9.325364 8.352153 2.437193 5.387104 26 C 11.267691 10.484567 9.431058 3.716159 4.831590 27 C 12.588477 11.709314 10.700439 4.858429 3.508419 28 C 13.005005 11.900444 11.007386 5.060197 2.592689 29 C 12.168108 10.898868 10.104914 4.217132 3.509880 30 C 10.799350 9.576516 8.753939 2.832259 4.831355 31 C 14.409337 13.252990 12.390151 6.458453 1.162796 32 H 2.152128 2.100049 3.124748 8.966651 16.445879 33 H 2.151464 3.234414 2.133861 6.572148 13.985465 34 H 4.316494 4.223863 3.700480 5.788933 13.148787 35 H 6.750230 5.609108 6.064391 7.794358 14.370734 36 H 6.286602 4.767125 4.184227 2.555249 9.730792 37 H 9.152122 8.850772 7.633185 3.342230 7.710906 38 H 11.107328 10.538871 9.400712 4.075526 5.629972 39 H 13.379676 12.609921 11.553271 5.821200 3.491284 40 H 12.672758 11.249933 10.561367 4.855801 3.492932 41 H 10.215332 8.838168 8.121339 2.471673 5.649576 42 H 4.206875 2.499574 2.052584 4.768001 11.974259 43 H 3.976659 3.231295 2.076978 4.542154 11.801054 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518908 0.000000 14 C 4.329703 3.270067 1.550481 0.000000 15 C 4.198949 3.791067 2.563538 1.563796 0.000000 16 C 4.365911 3.996520 3.598219 2.565560 1.398677 17 C 4.873991 5.004519 4.741059 3.835807 2.398102 18 C 5.270299 5.757660 5.120947 4.365375 2.801596 19 C 5.105965 5.599895 4.452517 3.869122 2.433918 20 C 4.557797 4.674565 3.170795 2.590861 1.396230 21 C 5.681394 4.645620 2.492084 1.479092 2.432385 22 C 6.832782 5.511573 3.558627 2.568483 3.623125 23 C 8.806742 7.150847 5.608711 4.726770 5.850223 24 C 9.018003 7.588881 5.663270 4.791090 5.769583 25 C 10.383182 9.013981 6.984037 6.162053 7.047056 26 C 11.483505 9.973543 8.098701 7.293728 8.254279 27 C 12.751954 11.297848 9.336152 8.555073 9.452135 28 C 13.025011 11.745168 9.600057 8.841483 9.607166 29 C 12.072601 10.949571 8.686561 7.940481 8.598345 30 C 10.728857 9.580186 7.345190 6.566674 7.266917 31 C 14.399529 13.153263 10.973167 10.236597 10.961747 32 H 1.081832 3.133811 4.456764 5.287651 4.952565 33 H 3.149742 1.080257 2.848565 3.379705 4.186251 34 H 4.510338 3.770168 3.836833 2.794748 2.180994 35 H 6.058936 6.715670 6.196102 5.450860 3.887393 36 H 5.965136 5.257546 2.898516 2.195696 2.671530 37 H 9.627608 7.863164 6.518300 5.672256 6.813112 38 H 11.449995 9.802923 8.139229 7.338513 8.391017 39 H 13.614196 12.077060 10.213769 9.440712 10.382393 40 H 12.469309 11.495576 9.142912 8.436464 8.971721 41 H 10.033017 9.047093 6.716768 5.959272 6.533961 42 H 3.746992 3.333226 1.087780 2.178596 2.831367 43 H 4.105035 2.764493 1.092594 2.154980 3.495529 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806347 2.398043 1.385675 0.000000 20 C 2.395452 2.722379 2.370438 1.369852 0.000000 21 C 3.550485 4.681617 4.983577 4.278514 3.001583 22 C 4.499941 5.668795 6.090614 5.496093 4.297569 23 C 6.443802 7.636009 8.236343 7.802417 6.666599 24 C 6.554015 7.637342 8.006627 7.404628 6.311735 25 C 7.861151 8.855524 9.106046 8.442856 7.428737 26 C 8.979329 10.010593 10.355389 9.762124 8.738501 27 C 10.206645 11.175072 11.429667 10.792003 9.825530 28 C 10.447783 11.314722 11.399109 10.667066 9.783501 29 C 9.510884 10.313179 10.282504 9.478846 8.638443 30 C 8.184693 9.044014 9.080688 8.295743 7.386441 31 C 11.808095 12.627201 12.650867 11.898914 11.068193 32 H 5.022129 5.272502 5.522893 5.428710 5.117095 33 H 4.326499 5.477632 6.377181 6.269683 5.258955 34 H 1.083534 2.130933 3.400386 3.888454 3.398261 35 H 3.398117 2.138418 1.090246 2.177758 3.378196 36 H 3.946948 4.857258 4.848336 3.905030 2.692917 37 H 7.302599 8.501478 9.180719 8.817300 7.695652 38 H 9.020740 10.120654 10.603258 10.099175 9.031854 39 H 11.085745 12.078660 12.394112 11.799342 10.821098 40 H 9.929202 10.633727 10.463072 9.594560 8.846519 41 H 7.523068 8.313447 8.235850 7.376930 6.508092 42 H 4.065658 5.020353 5.102611 4.185223 2.931017 43 H 4.462672 5.698480 6.162558 5.501763 4.184570 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788986 2.423630 0.000000 24 C 3.527175 2.224203 1.406604 0.000000 25 C 4.807088 3.606967 2.556859 1.471236 0.000000 26 C 6.024010 4.730653 3.021028 2.508200 1.401752 27 C 7.223563 5.988944 4.406306 3.777447 2.421722 28 C 7.419171 6.334502 5.220154 4.265428 2.794415 29 C 6.476251 5.552767 4.974249 3.757488 2.422285 30 C 5.109660 4.168461 3.799150 2.478752 1.402557 31 C 8.799497 7.748786 6.624662 5.695297 4.224308 32 H 6.611445 7.815410 9.847613 10.014181 11.360376 33 H 4.654047 5.271170 6.595614 7.207304 8.651486 34 H 3.879038 4.603674 6.250475 6.590842 7.961141 35 H 6.020374 7.086617 9.181412 8.919337 9.958167 36 H 1.085207 2.089158 4.457921 3.867799 4.927836 37 H 4.835572 3.486786 1.081757 2.241119 2.944454 38 H 6.206886 4.845764 2.715188 2.748217 2.168154 39 H 8.157880 6.876983 5.059202 4.653512 3.405155 40 H 6.958300 6.195215 5.919929 4.625466 3.406384 41 H 4.481731 3.781785 4.074653 2.669610 2.150343 42 H 2.694567 3.884263 6.082652 5.894686 7.090482 43 H 2.764271 3.470880 5.186808 5.365369 6.680023 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791992 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492266 13.744717 13.969745 12.973706 11.643801 33 H 9.496625 10.848624 11.411907 10.726928 9.359061 34 H 8.963686 10.245859 10.627458 9.804454 8.458993 35 H 11.203683 12.232635 12.149313 11.015993 9.868417 36 H 6.254925 7.328234 7.317990 6.226451 4.926364 37 H 2.887010 4.220736 5.270095 5.310299 4.321349 38 H 1.084418 2.129142 3.385681 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412584 3.876315 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291603 9.443178 9.555953 8.539687 7.252202 43 H 7.685515 8.936855 9.298498 8.492777 7.167855 31 32 33 34 35 31 C 0.000000 32 H 15.330636 0.000000 33 H 12.830289 4.165822 0.000000 34 H 12.014296 5.238729 3.876458 0.000000 35 H 13.358041 6.163862 7.358655 4.263467 0.000000 36 H 8.635859 6.801140 5.435132 4.512538 5.832786 37 H 6.601856 10.683911 7.201674 6.999955 10.110669 38 H 4.578030 12.488203 9.222435 8.875735 11.479690 39 H 2.673873 14.626022 11.561704 11.056399 13.198392 40 H 2.675616 13.320608 11.359773 10.323180 11.138678 41 H 4.594959 10.902216 8.938135 7.912086 9.009846 42 H 10.879783 4.589837 3.830849 4.538324 6.140693 43 H 10.673363 5.132858 2.757827 4.520973 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536542 0.000000 38 H 6.610149 2.214335 0.000000 39 H 8.328851 4.661458 2.450469 0.000000 40 H 6.550785 6.335715 4.962030 4.307555 0.000000 41 H 4.118754 4.806695 4.304431 4.960358 2.477848 42 H 2.674341 7.055731 8.462718 10.374402 8.879984 43 H 3.312450 6.014251 7.645493 9.756536 9.027466 41 42 43 41 H 0.000000 42 H 6.517054 0.000000 43 H 6.661154 1.782104 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149183 0.0583585 0.0551924 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048513628 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000110 0.000061 -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 4.00D-15 for 2235. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3137 2982. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2235. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 2997 857. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000398 -0.000000144 -0.000000122 2 9 -0.000001372 0.000001028 0.000000660 3 9 0.000000248 -0.000000092 -0.000000041 4 8 -0.000001012 -0.000000176 -0.000000239 5 1 -0.000000982 0.000000205 -0.000000026 6 7 -0.000001884 -0.000000608 -0.000000832 7 7 -0.000000694 -0.000000676 -0.000000657 8 7 -0.000001205 -0.000000584 -0.000000531 9 7 0.000000502 0.000000077 -0.000000035 10 7 0.000002654 0.000000207 0.000000667 11 6 -0.000001388 -0.000000504 -0.000000852 12 6 -0.000001188 -0.000000599 -0.000000811 13 6 -0.000000597 -0.000000590 -0.000000636 14 6 -0.000000370 0.000000094 -0.000000191 15 6 -0.000000656 0.000000263 -0.000000083 16 6 -0.000000906 0.000000543 0.000000302 17 6 -0.000000993 0.000000757 0.000000340 18 6 -0.000000417 0.000001016 0.000000699 19 6 -0.000000155 -0.000000144 0.000000392 20 6 -0.000000346 0.000000340 -0.000000036 21 6 -0.000000027 -0.000000070 -0.000000258 22 6 -0.000000047 -0.000000028 0.000000114 23 6 -0.000000011 0.000000049 0.000000033 24 6 0.000000477 -0.000000173 0.000000253 25 6 0.000000918 0.000000051 0.000000239 26 6 0.000000943 0.000000016 0.000000182 27 6 0.000001353 0.000000066 0.000000359 28 6 0.000001823 0.000000125 0.000000489 29 6 0.000001869 0.000000167 0.000000406 30 6 0.000001416 0.000000105 0.000000317 31 6 0.000002322 0.000000128 0.000000482 32 1 -0.000001501 -0.000000612 -0.000000781 33 1 -0.000001570 -0.000000561 -0.000000744 34 1 -0.000001281 0.000000467 0.000000227 35 1 -0.000000597 0.000000920 0.000000747 36 1 0.000000310 -0.000000039 -0.000000032 37 1 -0.000000135 -0.000000030 -0.000000008 38 1 0.000000586 0.000000016 0.000000135 39 1 0.000001377 0.000000084 0.000000292 40 1 0.000002214 0.000000152 0.000000514 41 1 0.000001416 0.000000088 0.000000321 42 1 -0.000000184 -0.000000620 -0.000000563 43 1 -0.000000512 -0.000000713 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002654 RMS 0.000000762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000067 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 29 DE= 1.96D-11 DEPred=-1.74D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 2.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00342 0.00484 0.00639 0.01109 Eigenvalues --- 0.01154 0.01459 0.01516 0.01702 0.01786 Eigenvalues --- 0.01810 0.01813 0.01869 0.02031 0.02064 Eigenvalues --- 0.02067 0.02127 0.02132 0.02142 0.02168 Eigenvalues --- 0.02171 0.02175 0.02201 0.02208 0.02225 Eigenvalues --- 0.02295 0.02363 0.02407 0.02473 0.02495 Eigenvalues --- 0.02526 0.04019 0.04229 0.04824 0.05005 Eigenvalues --- 0.05509 0.06251 0.06660 0.07210 0.07344 Eigenvalues --- 0.07647 0.08463 0.09402 0.11398 0.12777 Eigenvalues --- 0.14899 0.15635 0.15825 0.15934 0.15970 Eigenvalues --- 0.15996 0.16006 0.16007 0.16015 0.16100 Eigenvalues --- 0.16193 0.16374 0.18784 0.20915 0.22037 Eigenvalues --- 0.22405 0.22998 0.23239 0.23541 0.23727 Eigenvalues --- 0.23855 0.23974 0.24204 0.24703 0.24994 Eigenvalues --- 0.25130 0.25209 0.25409 0.25801 0.26237 Eigenvalues --- 0.27421 0.28254 0.31876 0.33140 0.34295 Eigenvalues --- 0.34439 0.34725 0.34978 0.35228 0.35319 Eigenvalues --- 0.35358 0.35392 0.35447 0.35539 0.35774 Eigenvalues --- 0.35835 0.35957 0.36209 0.36630 0.39510 Eigenvalues --- 0.39718 0.40783 0.41149 0.41746 0.42371 Eigenvalues --- 0.42935 0.43401 0.44631 0.45524 0.45699 Eigenvalues --- 0.46507 0.46654 0.46714 0.47157 0.48900 Eigenvalues --- 0.49014 0.50546 0.51473 0.51964 0.52162 Eigenvalues --- 0.53616 0.53973 0.54241 0.55735 0.57201 Eigenvalues --- 0.59807 0.65895 1.26366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.23861885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29839 0.70161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 -0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 0.00000 0.00000 -0.00000 0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 -0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 -0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 -0.00000 0.00000 2.66092 R7 2.56884 0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 -0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 0.00000 -0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 -0.00000 0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 -0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 -0.00000 0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 -0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 -0.00000 0.00000 2.05074 R33 2.65810 -0.00000 -0.00000 0.00000 0.00000 2.65810 R34 2.04422 0.00000 0.00000 -0.00000 0.00000 2.04422 R35 2.78023 0.00000 0.00000 -0.00000 0.00000 2.78023 R36 2.64893 0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 0.00000 0.00000 -0.00000 0.00000 2.65045 R38 2.61953 0.00000 -0.00000 0.00000 0.00000 2.61953 R39 2.04925 -0.00000 -0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 0.00000 0.00000 -0.00000 0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 0.00000 -0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 0.00000 0.00000 -0.00000 0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 0.00000 0.00000 -0.00000 0.00000 1.78766 A4 1.78568 0.00000 0.00000 -0.00000 0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25390 0.00000 0.00000 0.00000 0.00000 2.25390 A8 1.95787 0.00000 0.00000 -0.00000 0.00000 1.95787 A9 2.01043 -0.00000 -0.00000 0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 -0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 -0.00000 0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 -0.00000 -0.00000 0.00000 -0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 -0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 -0.00000 0.00000 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0.00000 2.10963 A60 2.06867 -0.00000 -0.00000 -0.00000 -0.00000 2.06867 A61 2.08931 0.00000 0.00000 0.00000 0.00000 2.08931 A62 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 0.00000 -0.00000 0.00000 0.00000 2.09503 A64 2.09720 -0.00000 -0.00000 0.00000 -0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 0.00000 0.00000 -0.00000 0.00000 2.09358 A67 2.08834 -0.00000 0.00000 -0.00000 0.00000 2.08834 A68 2.09447 0.00000 -0.00000 0.00000 0.00000 2.09447 A69 2.10037 -0.00000 -0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A71 2.07967 -0.00000 -0.00000 0.00000 -0.00000 2.07967 A72 2.09744 -0.00000 -0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 0.00000 -0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 -0.00000 -0.00000 0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 -0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 0.00000 0.00000 3.08055 D3 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D4 3.13671 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0.00000 0.00000 -2.41204 D23 -1.32249 -0.00000 0.00000 0.00000 0.00000 -1.32249 D24 2.84431 -0.00000 -0.00000 0.00000 0.00000 2.84431 D25 0.76716 0.00000 -0.00000 0.00000 0.00000 0.76716 D26 0.01009 -0.00000 -0.00000 0.00000 -0.00000 0.01008 D27 -3.07962 -0.00000 -0.00000 -0.00000 -0.00001 -3.07963 D28 -0.00883 0.00000 0.00000 -0.00000 0.00000 -0.00883 D29 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D30 1.14124 -0.00000 -0.00000 0.00000 0.00000 1.14124 D31 -0.97580 0.00000 -0.00000 0.00000 0.00000 -0.97579 D32 -3.02514 0.00000 0.00000 0.00000 0.00000 -3.02513 D33 -3.05036 -0.00000 -0.00000 0.00000 0.00000 -3.05035 D34 1.11579 0.00000 -0.00000 0.00000 0.00000 1.11580 D35 -0.93355 0.00000 0.00000 0.00000 0.00000 -0.93354 D36 -0.96168 -0.00000 -0.00000 0.00000 0.00000 -0.96168 D37 -3.07872 0.00000 -0.00000 0.00000 0.00000 -3.07872 D38 1.15513 -0.00000 0.00000 0.00000 0.00000 1.15513 D39 -0.04201 0.00000 0.00000 0.00000 0.00000 -0.04201 D40 -3.12982 -0.00000 0.00000 0.00000 0.00000 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0.06789 D59 3.13898 0.00000 0.00000 -0.00000 0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 0.00000 0.00000 -0.00000 0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 -0.00000 -0.00000 0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05221 -0.00000 -0.00000 0.00000 -0.00000 3.05220 D69 3.06469 0.00000 -0.00000 0.00000 0.00000 3.06469 D70 -0.03856 -0.00000 0.00000 -0.00000 -0.00000 -0.03856 D71 0.07739 -0.00000 0.00001 0.00000 0.00001 0.07740 D72 -3.12302 -0.00000 0.00001 0.00000 0.00001 -3.12301 D73 -3.06783 -0.00000 0.00000 -0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00001 0.00000 0.00001 0.01495 D75 0.00354 0.00000 -0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D77 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-0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.934859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190256 5.354459 7.722086 2 9 0 -0.344002 7.429806 1.434596 3 9 0 2.934392 10.161149 4.812046 4 8 0 2.704683 5.928748 5.037163 5 1 0 1.758394 5.737551 4.980415 6 7 0 5.193135 6.071977 1.651757 7 7 0 4.919350 8.139119 2.531013 8 7 0 4.746130 7.191215 3.480006 9 7 0 1.870562 7.727013 8.747127 10 7 0 -0.083959 9.144905 15.957704 11 6 0 5.185174 7.417327 1.457172 12 6 0 4.908816 5.969087 2.937722 13 6 0 4.398251 7.547526 4.833178 14 6 0 2.893233 7.321126 5.129240 15 6 0 2.002716 8.103253 4.109084 16 6 0 1.188290 7.402134 3.213852 17 6 0 0.434974 8.117611 2.294457 18 6 0 0.419870 9.513699 2.277642 19 6 0 1.253711 10.206759 3.140471 20 6 0 2.035015 9.495768 4.012566 21 6 0 2.540021 7.843625 6.467129 22 6 0 2.190731 7.122123 7.591758 23 6 0 1.766250 5.502506 9.344082 24 6 0 1.638423 6.849376 9.728964 25 6 0 1.271639 7.319080 11.074098 26 6 0 1.088914 6.426560 12.139428 27 6 0 0.740242 6.891741 13.397831 28 6 0 0.569746 8.267096 13.607350 29 6 0 0.752265 9.169065 12.548978 30 6 0 1.100342 8.693408 11.295561 31 6 0 0.209360 8.751031 14.903701 32 1 0 5.387091 7.879735 0.500214 33 1 0 4.812950 5.058628 3.511160 34 1 0 1.162582 6.319541 3.176730 35 1 0 -0.287882 10.011858 1.614650 36 1 0 2.549580 8.921497 6.592727 37 1 0 1.620447 4.619415 9.951611 38 1 0 1.221041 5.359276 12.000110 39 1 0 0.600946 6.196384 14.218109 40 1 0 0.620216 10.232779 12.714056 41 1 0 1.242702 9.382992 10.471267 42 1 0 4.653380 8.595528 4.974129 43 1 0 4.975026 6.932520 5.528059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089574 0.000000 3 F 5.668010 5.441991 0.000000 4 O 2.793430 4.952388 4.244604 0.000000 5 H 2.801789 4.456078 4.580343 0.967078 0.000000 6 N 6.810360 5.705326 5.640095 4.204031 4.794711 7 N 6.492267 5.422927 3.637552 4.008900 4.664627 8 N 5.282178 5.490908 3.725216 2.861130 3.645673 9 N 2.604214 7.646289 4.747801 4.206346 4.261298 10 N 9.346921 14.626340 11.591759 11.720853 11.640669 11 C 7.243901 5.529236 4.883622 4.602720 5.194007 12 C 5.537009 5.655545 4.998483 3.044253 3.761829 13 C 4.246243 5.835510 2.995723 2.351643 3.204143 14 C 3.329385 4.913440 2.857978 1.408100 1.953898 15 C 4.543657 3.621257 2.365822 2.466284 2.532875 16 C 5.051840 2.348283 3.635280 2.791913 2.493311 17 C 6.338390 1.348792 4.094068 4.179131 3.824983 18 C 7.076405 2.374202 3.628390 5.068254 4.832796 19 C 6.738926 3.629623 2.370850 4.899402 4.859415 20 C 5.561931 4.071099 1.375056 3.771192 3.890687 21 C 2.809484 5.815086 2.875022 2.395552 2.693846 22 C 1.772462 6.665597 4.185153 2.866051 2.987150 23 C 1.683024 8.409971 6.603549 4.428531 4.369999 24 C 2.562588 8.547715 6.068233 4.898720 4.878448 25 C 3.992440 9.774586 7.074984 6.358554 6.314359 26 C 4.677100 10.846805 8.428729 7.300732 7.223185 27 C 6.056390 12.024312 9.445582 8.642173 8.556966 28 C 6.763568 12.235683 9.302492 9.136407 9.068379 29 C 6.318064 11.302934 8.099755 8.410646 8.370826 30 C 5.010610 10.045966 6.895938 7.027432 7.003655 31 C 8.187566 13.545059 10.547783 10.561273 10.485808 32 H 8.291695 5.824168 5.460081 5.620104 6.150495 33 H 4.969702 6.043903 5.590797 2.744191 3.456872 34 H 4.758966 2.556856 4.535584 2.447858 1.986702 35 H 8.070521 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099530 2.203552 3.376445 3.655548 37 H 2.415731 9.181334 7.671531 5.200165 5.097258 38 H 4.386444 10.879638 8.812595 7.141997 7.050387 39 H 6.740405 12.877595 10.470833 9.422691 9.321223 40 H 7.154215 11.662443 8.234215 9.044577 9.017301 41 H 4.968393 9.380510 5.957694 6.602929 6.610947 42 H 4.911494 6.233861 2.330742 3.303499 4.068048 43 H 3.880589 6.730215 3.885989 2.530413 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007679 6.935778 6.024827 0.000000 10 N 15.554765 14.363869 13.521820 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014113 15.524616 12 C 1.321034 2.207841 1.346898 6.787524 14.301522 13 C 3.595904 2.433411 1.441892 4.662663 12.099459 14 C 4.352334 3.394856 2.483964 3.781496 11.377411 15 C 4.510355 3.316376 2.958694 4.655155 12.075969 16 C 4.499804 3.863965 3.574010 5.584638 12.925232 17 C 5.218982 4.490663 4.566158 6.621966 13.711635 18 C 5.917874 4.711580 5.055307 6.866658 13.694303 19 C 5.901843 4.252469 4.626638 6.161512 12.930519 20 C 5.222019 3.514952 3.597878 5.056838 12.136699 21 C 5.776293 4.608855 3.770340 2.379110 9.932250 22 C 6.738015 5.838732 4.841626 1.342862 8.902522 23 C 8.440361 7.956864 6.791083 2.305574 7.773696 24 C 8.858984 8.014887 6.987429 1.337213 6.858079 25 C 10.281726 9.325372 8.352165 2.437193 5.387104 26 C 11.267724 10.484596 9.431093 3.716162 4.831590 27 C 12.588508 11.709340 10.700471 4.858431 3.508419 28 C 13.005018 11.900450 11.007398 5.060196 2.592689 29 C 12.168102 10.898855 10.104905 4.217129 3.509880 30 C 10.799343 9.576501 8.753928 2.832255 4.831355 31 C 14.409350 13.252995 12.390162 6.458452 1.162796 32 H 2.152128 2.100048 3.124748 8.966654 16.445882 33 H 2.151464 3.234414 2.133861 6.572160 13.985486 34 H 4.316502 4.223875 3.700487 5.788915 13.148758 35 H 6.750229 5.609113 6.064393 7.794334 14.370678 36 H 6.286599 4.767122 4.184225 2.555249 9.730788 37 H 9.152137 8.850783 7.633199 3.342230 7.710915 38 H 11.107380 10.538919 9.400767 4.075531 5.629970 39 H 13.379719 12.609958 11.553315 5.821202 3.491284 40 H 12.672739 11.249904 10.561343 4.855795 3.492933 41 H 10.215307 8.838133 8.121307 2.471666 5.649575 42 H 4.206875 2.499573 2.052584 4.768009 11.974269 43 H 3.976660 3.231295 2.076978 4.542171 11.801079 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518908 0.000000 14 C 4.329703 3.270066 1.550481 0.000000 15 C 4.198948 3.791064 2.563539 1.563796 0.000000 16 C 4.365917 3.996521 3.598222 2.565561 1.398677 17 C 4.873996 5.004518 4.741062 3.835807 2.398102 18 C 5.270300 5.757657 5.120948 4.365376 2.801596 19 C 5.105960 5.599890 4.452517 3.869122 2.433918 20 C 4.557790 4.674559 3.170794 2.590862 1.396230 21 C 5.681394 4.645621 2.492086 1.479092 2.432381 22 C 6.832787 5.511581 3.558634 2.568484 3.623118 23 C 8.806754 7.150864 5.608725 4.726771 5.850214 24 C 9.018012 7.588896 5.663284 4.791091 5.769572 25 C 10.383191 9.013997 6.984051 6.162054 7.047043 26 C 11.483534 9.973581 8.098739 7.293734 8.254257 27 C 12.751980 11.297883 9.336186 8.555077 9.452112 28 C 13.025019 11.745184 9.600070 8.841483 9.607149 29 C 12.072590 10.949567 8.686552 7.940475 8.598337 30 C 10.728845 9.580181 7.345178 6.566668 7.266912 31 C 14.399536 13.153279 10.973179 10.236596 10.961729 32 H 1.081832 3.133811 4.456764 5.287651 4.952565 33 H 3.149742 1.080257 2.848565 3.379703 4.186248 34 H 4.510350 3.770174 3.836838 2.794748 2.180994 35 H 6.058939 6.715668 6.196104 5.450860 3.887393 36 H 5.965132 5.257545 2.898515 2.195695 2.671528 37 H 9.627620 7.863181 6.518312 5.672256 6.813103 38 H 11.450042 9.802980 8.139289 7.338524 8.390990 39 H 13.614233 12.077107 10.213816 9.440719 10.382364 40 H 12.469284 11.495558 9.142886 8.436455 8.971718 41 H 10.032987 9.047067 6.716731 5.959261 6.533967 42 H 3.746991 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764495 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806347 2.398043 1.385675 0.000000 20 C 2.395452 2.722379 2.370438 1.369852 0.000000 21 C 3.550479 4.681612 4.983572 4.278510 3.001581 22 C 4.499929 5.668781 6.090600 5.496084 4.297564 23 C 6.443784 7.635986 8.236321 7.802402 6.666591 24 C 6.553994 7.637316 8.006602 7.404610 6.311725 25 C 7.861126 8.855493 9.106014 8.442833 7.428724 26 C 8.979283 10.010532 10.355330 9.762084 8.738480 27 C 10.206600 11.175011 11.429606 10.791961 9.825507 28 C 10.447754 11.314684 11.399069 10.667036 9.783483 29 C 9.510875 10.313169 10.282490 9.478832 8.638433 30 C 8.184690 9.044011 9.080681 8.295736 7.386434 31 C 11.808065 12.627160 12.650824 11.898881 11.068174 32 H 5.022137 5.272509 5.522895 5.428704 5.117088 33 H 4.326497 5.477629 6.377176 6.269677 5.258949 34 H 1.083534 2.130933 3.400386 3.888455 3.398261 35 H 3.398116 2.138418 1.090246 2.177758 3.378196 36 H 3.946944 4.857254 4.848332 3.905028 2.692915 37 H 7.302580 8.501455 9.180697 8.817286 7.695644 38 H 9.020680 10.120574 10.603183 10.099126 9.031832 39 H 11.085688 12.078582 12.394035 11.799291 10.821072 40 H 9.929206 10.633734 10.463076 9.594557 8.846512 41 H 7.523087 8.313473 8.235874 7.376942 6.508094 42 H 4.065662 5.020358 5.102615 4.185225 2.931018 43 H 4.462674 5.698482 6.162559 5.501764 4.184570 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788986 2.423630 0.000000 24 C 3.527176 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730656 3.021030 2.508201 1.401752 27 C 7.223566 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624665 5.695298 4.224309 32 H 6.611444 7.815413 9.847624 10.014188 11.360382 33 H 4.654049 5.271179 6.595634 7.207322 8.651506 34 H 3.879033 4.603662 6.250455 6.590820 7.961117 35 H 6.020368 7.086602 9.181386 8.919307 9.958128 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835572 3.486786 1.081757 2.241121 2.944458 38 H 6.206897 4.845771 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481719 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884269 6.082664 5.894698 7.090495 43 H 2.764275 3.470893 5.186831 5.365392 6.680049 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717255 2.450804 1.429893 2.452390 3.716967 32 H 12.492291 13.744739 13.969749 12.973693 11.643788 33 H 9.496667 10.848664 11.411929 10.726929 9.359059 34 H 8.963639 10.245813 10.627430 9.804447 8.458991 35 H 11.203611 12.232560 12.149263 11.015977 9.868410 36 H 6.254930 7.328237 7.317987 6.226441 4.926354 37 H 2.887012 4.220741 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291644 9.443215 9.555964 8.539672 7.252183 43 H 7.685575 8.936911 9.298524 8.492771 7.167843 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830311 4.165822 0.000000 34 H 12.014267 5.238742 3.876459 0.000000 35 H 13.357987 6.163866 7.358651 4.263466 0.000000 36 H 8.635855 6.801136 5.435131 4.512535 5.832781 37 H 6.601864 10.683922 7.201694 6.999934 10.110642 38 H 4.578028 12.488246 9.222498 8.875672 11.479598 39 H 2.673873 14.626055 11.561757 11.056340 13.198297 40 H 2.675616 13.320580 11.359760 10.323186 11.138684 41 H 4.594959 10.902185 8.938114 7.912106 9.009874 42 H 10.879793 4.589837 3.830849 4.538329 6.140697 43 H 10.673388 5.132859 2.757829 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536542 0.000000 38 H 6.610161 2.214332 0.000000 39 H 8.328858 4.661461 2.450467 0.000000 40 H 6.550770 6.335725 4.962030 4.307555 0.000000 41 H 4.118735 4.806703 4.304431 4.960358 2.477848 42 H 2.674339 7.055742 8.462783 10.374453 8.879948 43 H 3.312452 6.014272 7.645583 9.756610 9.027438 41 42 43 41 H 0.000000 42 H 6.517005 0.000000 43 H 6.661108 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149177 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6051667916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000081 -0.000045 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1836. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2997 857. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000403 -0.000000101 -0.000000157 2 9 -0.000001365 0.000001038 0.000000646 3 9 0.000000217 -0.000000129 -0.000000089 4 8 -0.000000879 -0.000000097 -0.000000262 5 1 -0.000001080 0.000000214 -0.000000013 6 7 -0.000001836 -0.000000592 -0.000000852 7 7 -0.000000744 -0.000000626 -0.000000641 8 7 -0.000001116 -0.000000591 -0.000000617 9 7 0.000000500 0.000000072 0.000000071 10 7 0.000002674 0.000000177 0.000000589 11 6 -0.000001403 -0.000000556 -0.000000790 12 6 -0.000001256 -0.000000584 -0.000000743 13 6 -0.000000588 -0.000000559 -0.000000602 14 6 -0.000000485 -0.000000049 -0.000000172 15 6 -0.000000583 0.000000270 -0.000000042 16 6 -0.000000950 0.000000483 0.000000249 17 6 -0.000000984 0.000000835 0.000000418 18 6 -0.000000441 0.000000880 0.000000628 19 6 -0.000000216 -0.000000086 0.000000324 20 6 -0.000000245 0.000000383 0.000000119 21 6 0.000000007 -0.000000094 -0.000000248 22 6 -0.000000007 -0.000000052 0.000000059 23 6 -0.000000035 -0.000000006 0.000000072 24 6 0.000000450 -0.000000088 0.000000219 25 6 0.000000946 0.000000061 0.000000208 26 6 0.000000955 0.000000055 0.000000184 27 6 0.000001401 0.000000053 0.000000296 28 6 0.000001844 0.000000093 0.000000381 29 6 0.000001844 0.000000150 0.000000382 30 6 0.000001400 0.000000062 0.000000288 31 6 0.000002265 0.000000223 0.000000706 32 1 -0.000001492 -0.000000613 -0.000000789 33 1 -0.000001572 -0.000000597 -0.000000757 34 1 -0.000001290 0.000000458 0.000000191 35 1 -0.000000599 0.000000949 0.000000740 36 1 0.000000301 -0.000000027 -0.000000012 37 1 -0.000000115 -0.000000023 0.000000003 38 1 0.000000604 0.000000003 0.000000114 39 1 0.000001385 0.000000078 0.000000331 40 1 0.000002185 0.000000170 0.000000526 41 1 0.000001396 0.000000091 0.000000310 42 1 -0.000000186 -0.000000589 -0.000000567 43 1 -0.000000505 -0.000000740 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002674 RMS 0.000000759 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 0.000000050 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 30 DE= -8.91D-11 DEPred=-3.93D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00338 0.00480 0.00603 0.01088 Eigenvalues --- 0.01156 0.01457 0.01515 0.01702 0.01787 Eigenvalues --- 0.01791 0.01813 0.01871 0.02034 0.02064 Eigenvalues --- 0.02068 0.02117 0.02127 0.02132 0.02166 Eigenvalues --- 0.02170 0.02175 0.02200 0.02208 0.02217 Eigenvalues --- 0.02293 0.02364 0.02407 0.02474 0.02493 Eigenvalues --- 0.02529 0.03911 0.04302 0.04821 0.05006 Eigenvalues --- 0.05499 0.06172 0.06659 0.07116 0.07349 Eigenvalues --- 0.07668 0.08463 0.09376 0.11421 0.12759 Eigenvalues --- 0.14874 0.15581 0.15800 0.15937 0.15951 Eigenvalues --- 0.15997 0.16005 0.16007 0.16015 0.16111 Eigenvalues --- 0.16182 0.16326 0.18727 0.20611 0.22034 Eigenvalues --- 0.22419 0.22990 0.23209 0.23513 0.23733 Eigenvalues --- 0.23893 0.23982 0.24201 0.24697 0.24993 Eigenvalues --- 0.25130 0.25218 0.25423 0.25802 0.26238 Eigenvalues --- 0.27411 0.28257 0.31822 0.33229 0.34277 Eigenvalues --- 0.34413 0.34725 0.34979 0.35228 0.35320 Eigenvalues --- 0.35355 0.35385 0.35446 0.35540 0.35756 Eigenvalues --- 0.35826 0.35964 0.36192 0.36637 0.39543 Eigenvalues --- 0.39694 0.40646 0.41159 0.41747 0.42376 Eigenvalues --- 0.42894 0.43446 0.44647 0.45520 0.45659 Eigenvalues --- 0.46513 0.46635 0.46706 0.47174 0.48644 Eigenvalues --- 0.49012 0.50648 0.51450 0.51911 0.52165 Eigenvalues --- 0.53541 0.53972 0.54237 0.55680 0.57230 Eigenvalues --- 0.59767 0.66014 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.02592100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.91185956D-04 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 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 0.00000 0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R35 2.78023 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0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 -0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 -0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 0.00000 0.00000 0.00000 0.00000 1.95679 A24 1.93388 0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A26 1.85190 0.00000 0.00000 0.00000 0.00000 1.85190 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A29 2.05914 -0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 -0.00000 0.00000 0.00000 0.00000 2.07354 A31 2.13718 0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A34 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12882 -0.00000 0.00000 -0.00000 -0.00000 2.12882 A36 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 0.00000 0.00000 0.00000 0.00000 2.14214 A39 2.07149 0.00000 0.00000 0.00000 0.00000 2.07150 A40 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08523 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A44 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 A45 2.01183 -0.00000 0.00000 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0.00209 D9 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D10 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D11 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D12 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D13 -3.11439 0.00000 0.00000 0.00000 0.00000 -3.11438 D14 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D15 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D16 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13795 -0.00000 0.00000 -0.00000 -0.00000 -3.13795 D18 3.11282 -0.00000 0.00000 -0.00000 -0.00000 3.11281 D19 -0.03058 0.00000 0.00000 0.00000 0.00000 -0.03058 D20 1.78149 0.00000 0.00000 0.00000 0.00000 1.78149 D21 -0.33489 0.00000 0.00000 0.00000 0.00000 -0.33489 D22 -2.41204 0.00000 0.00000 0.00000 0.00000 -2.41204 D23 -1.32249 0.00000 0.00000 0.00000 0.00000 -1.32249 D24 2.84431 -0.00000 0.00000 0.00000 0.00000 2.84431 D25 0.76716 0.00000 0.00000 0.00000 0.00000 0.76716 D26 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D27 -3.07963 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0.11203 0.00000 0.00000 0.00000 0.00000 0.11203 D46 -3.02588 0.00000 0.00000 0.00000 0.00000 -3.02588 D47 -1.93161 0.00000 0.00000 0.00000 0.00000 -1.93161 D48 1.21367 0.00000 0.00000 0.00000 0.00000 1.21367 D49 2.25254 0.00000 0.00000 0.00000 0.00000 2.25254 D50 -0.88537 -0.00000 0.00000 0.00000 0.00000 -0.88537 D51 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D52 -0.02702 0.00000 0.00000 0.00000 0.00000 -0.02702 D53 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D54 3.06296 0.00000 0.00000 0.00000 0.00000 3.06296 D55 0.05263 0.00000 0.00000 0.00000 0.00000 0.05263 D56 -3.12650 -0.00000 0.00000 -0.00000 -0.00000 -3.12650 D57 -3.03616 0.00000 0.00000 0.00000 0.00000 -3.03616 D58 0.06789 -0.00000 0.00000 -0.00000 -0.00000 0.06789 D59 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D60 -0.05195 -0.00000 0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 0.00000 0.00000 0.00000 0.00000 0.05231 D62 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 -0.00000 0.00000 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0.06794 D82 -3.07334 -0.00000 0.00000 -0.00002 -0.00002 -3.07336 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00241 -0.00000 0.00000 -0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13598 0.00000 0.00000 0.00000 0.00000 3.13598 D94 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-1.993884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190265 5.354458 7.722088 2 9 0 -0.344003 7.429800 1.434596 3 9 0 2.934385 10.161151 4.812046 4 8 0 2.704686 5.928749 5.037162 5 1 0 1.758397 5.737550 4.980416 6 7 0 5.193135 6.071980 1.651756 7 7 0 4.919351 8.139121 2.531012 8 7 0 4.746130 7.191218 3.480005 9 7 0 1.870562 7.727012 8.747128 10 7 0 -0.083962 9.144908 15.957702 11 6 0 5.185174 7.417329 1.457171 12 6 0 4.908818 5.969090 2.937722 13 6 0 4.398250 7.547530 4.833177 14 6 0 2.893233 7.321127 5.129239 15 6 0 2.002714 8.103252 4.109084 16 6 0 1.188290 7.402132 3.213851 17 6 0 0.434972 8.117607 2.294456 18 6 0 0.419865 9.513695 2.277642 19 6 0 1.253704 10.206755 3.140471 20 6 0 2.035010 9.495767 4.012566 21 6 0 2.540020 7.843625 6.467129 22 6 0 2.190734 7.122122 7.591759 23 6 0 1.766258 5.502504 9.344084 24 6 0 1.638426 6.849375 9.728965 25 6 0 1.271640 7.319079 11.074098 26 6 0 1.088897 6.426558 12.139425 27 6 0 0.740223 6.891740 13.397827 28 6 0 0.569745 8.267097 13.607350 29 6 0 0.752282 9.169066 12.548982 30 6 0 1.100360 8.693408 11.295565 31 6 0 0.209358 8.751033 14.903700 32 1 0 5.387091 7.879737 0.500213 33 1 0 4.812953 5.058632 3.511161 34 1 0 1.162584 6.319539 3.176730 35 1 0 -0.287889 10.011853 1.614650 36 1 0 2.549576 8.921497 6.592726 37 1 0 1.620460 4.619413 9.951614 38 1 0 1.221008 5.359272 12.000104 39 1 0 0.600913 6.196383 14.218102 40 1 0 0.620247 10.232782 12.714062 41 1 0 1.242734 9.382993 10.471273 42 1 0 4.653377 8.595533 4.974126 43 1 0 4.975027 6.932526 5.528059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089578 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801791 4.456078 4.580343 0.967079 0.000000 6 N 6.810359 5.705325 5.640097 4.204030 4.794710 7 N 6.492268 5.422929 3.637556 4.008900 4.664629 8 N 5.282178 5.490908 3.725218 2.861129 3.645674 9 N 2.604213 7.646290 4.747802 4.206347 4.261297 10 N 9.346922 14.626340 11.591757 11.720855 11.640669 11 C 7.243901 5.529237 4.883625 4.602720 5.194008 12 C 5.537008 5.655545 4.998485 3.044252 3.761829 13 C 4.246242 5.835510 2.995724 2.351643 3.204144 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543660 3.621257 2.365822 2.466284 2.532875 16 C 5.051843 2.348283 3.635280 2.791913 2.493312 17 C 6.338394 1.348791 4.094069 4.179131 3.824984 18 C 7.076409 2.374202 3.628390 5.068254 4.832797 19 C 6.738928 3.629622 2.370850 4.899400 4.859414 20 C 5.561933 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815086 2.875023 2.395552 2.693845 22 C 1.772463 6.665599 4.185155 2.866052 2.987150 23 C 1.683024 8.409975 6.603551 4.428534 4.370001 24 C 2.562588 8.547717 6.068235 4.898722 4.878449 25 C 3.992440 9.774587 7.074984 6.358556 6.314359 26 C 4.677101 10.846799 8.428731 7.300735 7.223183 27 C 6.056391 12.024307 9.445583 8.642175 8.556964 28 C 6.763569 12.235683 9.302491 9.136409 9.068379 29 C 6.318064 11.302940 8.099752 8.410646 8.370828 30 C 5.010610 10.045974 6.895936 7.027432 7.003657 31 C 8.187568 13.545059 10.547782 10.561275 10.485808 32 H 8.291695 5.824169 5.460084 5.620103 6.150496 33 H 4.969700 6.043902 5.590798 2.744189 3.456871 34 H 4.758970 2.556856 4.535584 2.447857 1.986703 35 H 8.070525 2.588931 4.541881 6.110715 5.812515 36 H 3.758767 6.099530 2.203553 3.376445 3.655547 37 H 2.415731 9.181339 7.671533 5.200168 5.097260 38 H 4.386445 10.879628 8.812598 7.142000 7.050383 39 H 6.740406 12.877586 10.470835 9.422693 9.321220 40 H 7.154215 11.662454 8.234211 9.044577 9.017304 41 H 4.968393 9.380524 5.957690 6.602929 6.610951 42 H 4.911495 6.233860 2.330743 3.303499 4.068048 43 H 3.880588 6.730215 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007678 6.935780 6.024827 0.000000 10 N 15.554765 14.363870 13.521820 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014114 15.524616 12 C 1.321034 2.207841 1.346899 6.787523 14.301522 13 C 3.595904 2.433411 1.441892 4.662664 12.099459 14 C 4.352333 3.394858 2.483964 3.781496 11.377411 15 C 4.510356 3.316379 2.958695 4.655155 12.075968 16 C 4.499803 3.863968 3.574010 5.584639 12.925232 17 C 5.218981 4.490666 4.566159 6.621968 13.711635 18 C 5.917875 4.711584 5.055308 6.866659 13.694301 19 C 5.901843 4.252473 4.626639 6.161512 12.930517 20 C 5.222020 3.514956 3.597880 5.056838 12.136697 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738015 5.838733 4.841626 1.342862 8.902522 23 C 8.440361 7.956865 6.791084 2.305574 7.773697 24 C 8.858984 8.014889 6.987430 1.337213 6.858080 25 C 10.281727 9.325374 8.352166 2.437193 5.387105 26 C 11.267728 10.484601 9.431098 3.716162 4.831590 27 C 12.588511 11.709345 10.700475 4.858431 3.508419 28 C 13.005018 11.900451 11.007399 5.060196 2.592689 29 C 12.168099 10.898852 10.104902 4.217128 3.509881 30 C 10.799339 9.576498 8.753924 2.832254 4.831356 31 C 14.409350 13.252996 12.390163 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572158 13.985486 34 H 4.316500 4.223877 3.700487 5.788916 13.148758 35 H 6.750230 5.609117 6.064394 7.794335 14.370676 36 H 6.286600 4.767124 4.184226 2.555249 9.730786 37 H 9.152136 8.850784 7.633199 3.342231 7.710918 38 H 11.107387 10.538929 9.400777 4.075533 5.629970 39 H 13.379724 12.609966 11.553322 5.821202 3.491284 40 H 12.672734 11.249899 10.561336 4.855794 3.492933 41 H 10.215300 8.838127 8.121299 2.471664 5.649576 42 H 4.206875 2.499573 2.052584 4.768011 11.974269 43 H 3.976661 3.231294 2.076978 4.542171 11.801079 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270066 1.550481 0.000000 15 C 4.198950 3.791065 2.563539 1.563796 0.000000 16 C 4.365918 3.996521 3.598222 2.565561 1.398677 17 C 4.873998 5.004519 4.741062 3.835808 2.398103 18 C 5.270303 5.757658 5.120948 4.365376 2.801596 19 C 5.105963 5.599890 4.452516 3.869121 2.433917 20 C 4.557794 4.674560 3.170794 2.590862 1.396230 21 C 5.681395 4.645621 2.492086 1.479092 2.432382 22 C 6.832788 5.511581 3.558634 2.568484 3.623119 23 C 8.806755 7.150864 5.608726 4.726773 5.850216 24 C 9.018014 7.588896 5.663285 4.791093 5.769573 25 C 10.383192 9.013997 6.984052 6.162054 7.047043 26 C 11.483539 9.973585 8.098745 7.293736 8.254256 27 C 12.751984 11.297887 9.336191 8.555079 9.452111 28 C 13.025020 11.745184 9.600070 8.841483 9.607149 29 C 12.072588 10.949563 8.686547 7.940474 8.598338 30 C 10.728843 9.580177 7.345173 6.566667 7.266913 31 C 14.399536 13.153279 10.973180 10.236596 10.961728 32 H 1.081832 3.133811 4.456764 5.287651 4.952566 33 H 3.149742 1.080257 2.848565 3.379703 4.186247 34 H 4.510350 3.770173 3.836837 2.794748 2.180994 35 H 6.058942 6.715669 6.196104 5.450860 3.887393 36 H 5.965134 5.257545 2.898516 2.195695 2.671528 37 H 9.627621 7.863180 6.518312 5.672258 6.813106 38 H 11.450050 9.802988 8.139299 7.338528 8.390989 39 H 13.614240 12.077114 10.213824 9.440721 10.382362 40 H 12.469279 11.495552 9.142879 8.436452 8.971720 41 H 10.032981 9.047060 6.716721 5.959259 6.533970 42 H 3.746992 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764495 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550480 4.681612 4.983572 4.278510 3.001581 22 C 4.499930 5.668783 6.090602 5.496085 4.297565 23 C 6.443787 7.635990 8.236324 7.802404 6.666593 24 C 6.553996 7.637318 8.006604 7.404611 6.311726 25 C 7.861127 8.855494 9.106015 8.442833 7.428724 26 C 8.979281 10.010528 10.355326 9.762080 8.738479 27 C 10.206597 11.175007 11.429602 10.791957 9.825505 28 C 10.447755 11.314684 11.399068 10.667034 9.783481 29 C 9.510879 10.313173 10.282494 9.478833 8.638432 30 C 8.184694 9.044017 9.080687 8.295738 7.386434 31 C 11.808065 12.627160 12.650823 11.898879 11.068172 32 H 5.022138 5.272511 5.522898 5.428708 5.117092 33 H 4.326496 5.477629 6.377176 6.269676 5.258950 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848332 3.905027 2.692915 37 H 7.302584 8.501459 9.180701 8.817288 7.695646 38 H 9.020675 10.120566 10.603175 10.099121 9.031830 39 H 11.085683 12.078575 12.394028 11.799285 10.821069 40 H 9.929212 10.633742 10.463083 9.594560 8.846512 41 H 7.523094 8.313484 8.235885 7.376948 6.508096 42 H 4.065662 5.020357 5.102614 4.185225 2.931018 43 H 4.462674 5.698482 6.162560 5.501763 4.184570 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024016 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220159 4.265429 2.794416 29 C 6.476244 5.552763 4.974253 3.757488 2.422286 30 C 5.109652 4.168456 3.799153 2.478752 1.402557 31 C 8.799494 7.748786 6.624666 5.695298 4.224309 32 H 6.611445 7.815415 9.847625 10.014190 11.360384 33 H 4.654048 5.271177 6.595632 7.207321 8.651505 34 H 3.879033 4.603663 6.250458 6.590822 7.961118 35 H 6.020369 7.086603 9.181389 8.919309 9.958129 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944459 38 H 6.206900 4.845773 2.715190 2.748220 2.168154 39 H 8.157887 6.876987 5.059204 4.653513 3.405155 40 H 6.958288 6.195209 5.919934 4.625466 3.406385 41 H 4.481716 3.781778 4.074657 2.669610 2.150343 42 H 2.694569 3.884270 6.082665 5.894700 7.090496 43 H 2.764274 3.470892 5.186830 5.365392 6.680049 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492296 13.744743 13.969750 12.973691 11.643785 33 H 9.496671 10.848668 11.411928 10.726925 9.359054 34 H 8.963637 10.245810 10.627430 9.804451 8.458995 35 H 11.203605 12.232554 12.149262 11.015982 9.868416 36 H 6.254931 7.328237 7.317986 6.226438 4.926351 37 H 2.887013 4.220743 5.270105 5.310310 4.321359 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291651 9.443221 9.555965 8.539667 7.252178 43 H 7.685582 8.936917 9.298524 8.492764 7.167836 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830310 4.165823 0.000000 34 H 12.014268 5.238742 3.876458 0.000000 35 H 13.357985 6.163869 7.358651 4.263467 0.000000 36 H 8.635853 6.801138 5.435131 4.512534 5.832781 37 H 6.601867 10.683923 7.201692 6.999938 10.110646 38 H 4.578028 12.488254 9.222506 8.875667 11.479588 39 H 2.673873 14.626061 11.561763 11.056335 13.198287 40 H 2.675617 13.320575 11.359753 10.323192 11.138692 41 H 4.594959 10.902180 8.938106 7.912114 9.009886 42 H 10.879794 4.589837 3.830849 4.538328 6.140697 43 H 10.673388 5.132859 2.757830 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610164 2.214332 0.000000 39 H 8.328859 4.661462 2.450467 0.000000 40 H 6.550765 6.335728 4.962030 4.307555 0.000000 41 H 4.118730 4.806705 4.304431 4.960358 2.477848 42 H 2.674341 7.055742 8.462795 10.374463 8.879939 43 H 3.312452 6.014271 7.645597 9.756620 9.027427 41 42 43 41 H 0.000000 42 H 6.516993 0.000000 43 H 6.661094 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149175 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048999867 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000016 -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 3.77D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2997 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2997 857. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000459 -0.000000034 -0.000000171 2 9 -0.000001386 0.000000996 0.000000598 3 9 0.000000228 -0.000000127 -0.000000034 4 8 -0.000000964 -0.000000048 -0.000000197 5 1 -0.000000969 0.000000230 0.000000024 6 7 -0.000001655 -0.000000631 -0.000000761 7 7 -0.000000986 -0.000000484 -0.000000696 8 7 -0.000000868 -0.000000599 -0.000000698 9 7 0.000000491 -0.000000006 0.000000067 10 7 0.000002665 0.000000205 0.000000659 11 6 -0.000001393 -0.000000591 -0.000000680 12 6 -0.000001563 -0.000000650 -0.000000816 13 6 -0.000000511 -0.000000536 -0.000000492 14 6 -0.000000537 -0.000000195 -0.000000195 15 6 -0.000000537 0.000000232 0.000000070 16 6 -0.000000944 0.000000454 0.000000228 17 6 -0.000000993 0.000000696 0.000000460 18 6 -0.000000582 0.000000770 0.000000550 19 6 -0.000000121 0.000000419 0.000000394 20 6 -0.000000177 0.000000189 0.000000059 21 6 -0.000000025 -0.000000092 -0.000000061 22 6 0.000000055 -0.000000028 -0.000000053 23 6 0.000000007 -0.000000006 -0.000000008 24 6 0.000000467 0.000000034 0.000000116 25 6 0.000000941 0.000000053 0.000000201 26 6 0.000000956 0.000000047 0.000000184 27 6 0.000001381 0.000000140 0.000000342 28 6 0.000001840 0.000000144 0.000000433 29 6 0.000001830 0.000000097 0.000000470 30 6 0.000001390 0.000000076 0.000000336 31 6 0.000002316 0.000000117 0.000000428 32 1 -0.000001487 -0.000000607 -0.000000769 33 1 -0.000001569 -0.000000578 -0.000000782 34 1 -0.000001287 0.000000481 0.000000183 35 1 -0.000000614 0.000000973 0.000000701 36 1 0.000000304 -0.000000104 -0.000000027 37 1 -0.000000110 -0.000000009 -0.000000011 38 1 0.000000611 0.000000013 0.000000118 39 1 0.000001397 0.000000082 0.000000309 40 1 0.000002183 0.000000136 0.000000504 41 1 0.000001386 0.000000088 0.000000310 42 1 -0.000000200 -0.000000618 -0.000000573 43 1 -0.000000511 -0.000000728 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002665 RMS 0.000000755 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 0.000000023 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 DE= -3.46D-11 DEPred=-1.99D-12 R= 1.73D+01 Trust test= 1.73D+01 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00312 0.00483 0.00640 0.01070 Eigenvalues --- 0.01159 0.01464 0.01515 0.01701 0.01787 Eigenvalues --- 0.01794 0.01820 0.01867 0.02031 0.02064 Eigenvalues --- 0.02067 0.02122 0.02127 0.02132 0.02166 Eigenvalues --- 0.02170 0.02174 0.02201 0.02208 0.02217 Eigenvalues --- 0.02292 0.02369 0.02407 0.02478 0.02495 Eigenvalues --- 0.02527 0.03894 0.04316 0.04835 0.05002 Eigenvalues --- 0.05491 0.06231 0.06668 0.07051 0.07351 Eigenvalues --- 0.07660 0.08462 0.09384 0.11427 0.12736 Eigenvalues --- 0.14822 0.15620 0.15815 0.15935 0.15952 Eigenvalues --- 0.15996 0.16005 0.16007 0.16015 0.16106 Eigenvalues --- 0.16185 0.16333 0.18656 0.20768 0.22030 Eigenvalues --- 0.22416 0.22981 0.23188 0.23485 0.23738 Eigenvalues --- 0.23922 0.23997 0.24209 0.24714 0.24987 Eigenvalues --- 0.25127 0.25222 0.25427 0.25799 0.26211 Eigenvalues --- 0.27420 0.28271 0.31755 0.33276 0.34290 Eigenvalues --- 0.34404 0.34719 0.34977 0.35229 0.35320 Eigenvalues --- 0.35357 0.35382 0.35446 0.35543 0.35743 Eigenvalues --- 0.35828 0.35955 0.36165 0.36627 0.39540 Eigenvalues --- 0.39757 0.40347 0.41137 0.41719 0.42378 Eigenvalues --- 0.42929 0.43549 0.44674 0.45517 0.45631 Eigenvalues --- 0.46509 0.46630 0.46679 0.47166 0.48604 Eigenvalues --- 0.49020 0.50438 0.51360 0.51828 0.52164 Eigenvalues --- 0.53520 0.53902 0.54235 0.55663 0.57209 Eigenvalues --- 0.59783 0.66132 1.26291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.17496282D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.46615113D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 -0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 -0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55400 -0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A23 1.95679 -0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93388 -0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93150 A26 1.85190 0.00000 0.00000 0.00000 0.00000 1.85190 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A29 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A34 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 -0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 0.00000 0.00000 0.00000 0.00000 2.14214 A39 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 A40 2.04603 -0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 A45 2.01183 0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 0.00000 0.00000 0.00000 0.00000 1.96698 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A49 1.95070 0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A51 2.23415 0.00000 0.00000 -0.00000 -0.00000 2.23415 A52 1.99519 -0.00000 0.00000 0.00000 0.00000 1.99519 A53 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A54 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 A55 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A56 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08057 -0.00000 0.00000 0.00000 0.00000 2.08057 A58 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A59 2.10963 0.00000 0.00000 -0.00000 -0.00000 2.10963 A60 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 -0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A73 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08055 -0.00000 0.00000 -0.00000 -0.00000 3.08055 D3 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D4 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D5 -2.88444 0.00000 0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78185 -0.00000 0.00000 -0.00000 -0.00000 -0.78186 D7 1.29855 -0.00000 0.00000 0.00000 0.00000 1.29855 D8 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D9 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D10 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D11 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D12 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D13 -3.11438 -0.00000 0.00000 -0.00000 -0.00000 -3.11439 D14 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D15 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D17 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D18 3.11281 0.00000 0.00000 0.00000 0.00000 3.11282 D19 -0.03058 -0.00000 0.00000 0.00000 0.00000 -0.03058 D20 1.78149 -0.00000 0.00000 0.00000 0.00000 1.78149 D21 -0.33489 0.00000 0.00000 0.00000 0.00000 -0.33489 D22 -2.41204 0.00000 0.00000 0.00000 0.00000 -2.41204 D23 -1.32249 0.00000 0.00000 0.00000 0.00000 -1.32249 D24 2.84431 0.00000 0.00000 0.00000 0.00000 2.84431 D25 0.76716 0.00000 0.00000 0.00000 0.00000 0.76716 D26 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D27 -3.07963 0.00000 0.00000 0.00000 0.00000 -3.07962 D28 -0.00883 -0.00000 0.00000 -0.00000 -0.00000 -0.00883 D29 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 1.14124 0.00000 0.00000 -0.00000 -0.00000 1.14124 D31 -0.97579 0.00000 0.00000 -0.00000 -0.00000 -0.97580 D32 -3.02514 0.00000 0.00000 -0.00000 -0.00000 -3.02514 D33 -3.05036 0.00000 0.00000 -0.00000 -0.00000 -3.05036 D34 1.11580 -0.00000 0.00000 -0.00000 -0.00000 1.11579 D35 -0.93355 -0.00000 0.00000 -0.00000 -0.00000 -0.93355 D36 -0.96168 0.00000 0.00000 -0.00000 -0.00000 -0.96168 D37 -3.07872 -0.00000 0.00000 -0.00000 -0.00000 -3.07872 D38 1.15513 -0.00000 0.00000 -0.00000 -0.00000 1.15513 D39 -0.04201 -0.00000 0.00000 -0.00000 -0.00000 -0.04201 D40 -3.12981 -0.00000 0.00000 -0.00000 -0.00000 -3.12981 D41 2.00260 0.00000 0.00000 -0.00000 -0.00000 2.00260 D42 -1.08520 0.00000 0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 -0.00000 -0.00000 -2.18309 D44 1.01229 0.00000 0.00000 -0.00000 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D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 0.00000 0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 0.00000 0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 -0.00000 -0.00000 0.07740 D72 -3.12301 0.00000 0.00000 -0.00001 -0.00001 -3.12301 D73 -3.06783 -0.00000 0.00000 -0.00000 -0.00000 -3.06783 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13072 -0.00000 0.00000 0.00001 0.00001 -3.13072 D78 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D79 -3.08416 0.00000 0.00000 0.00005 0.00005 -3.08411 D80 0.05773 0.00000 0.00000 0.00005 0.00005 0.05778 D81 0.06794 0.00000 0.00000 0.00005 0.00005 0.06799 D82 -3.07336 0.00000 0.00000 0.00005 0.00005 -3.07331 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00763 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 0.00001 0.00001 -3.13426 D87 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13598 -0.00000 0.00000 -0.00000 -0.00000 3.13598 D94 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-2.705800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190243 5.354461 7.722083 2 9 0 -0.343989 7.429821 1.434575 3 9 0 2.934392 10.161152 4.812048 4 8 0 2.704668 5.928751 5.037161 5 1 0 1.758377 5.737558 4.980412 6 7 0 5.193134 6.071966 1.651767 7 7 0 4.919357 8.139109 2.531020 8 7 0 4.746126 7.191208 3.480013 9 7 0 1.870554 7.727015 8.747127 10 7 0 -0.083944 9.144899 15.957712 11 6 0 5.185182 7.417315 1.457181 12 6 0 4.908809 5.969078 2.937731 13 6 0 4.398243 7.547522 4.833183 14 6 0 2.893222 7.321128 5.129239 15 6 0 2.002714 8.103258 4.109079 16 6 0 1.188292 7.402143 3.213841 17 6 0 0.434984 8.117623 2.294441 18 6 0 0.419886 9.513711 2.277626 19 6 0 1.253722 10.206766 3.140461 20 6 0 2.035019 9.495774 4.012562 21 6 0 2.540009 7.843627 6.467128 22 6 0 2.190720 7.122125 7.591757 23 6 0 1.766242 5.502506 9.344081 24 6 0 1.638418 6.849377 9.728964 25 6 0 1.271639 7.319080 11.074099 26 6 0 1.088952 6.426561 12.139438 27 6 0 0.740284 6.891741 13.397842 28 6 0 0.569753 8.267093 13.607356 29 6 0 0.752234 9.169060 12.548976 30 6 0 1.100308 8.693404 11.295556 31 6 0 0.209371 8.751026 14.903708 32 1 0 5.387107 7.879721 0.500224 33 1 0 4.812935 5.058620 3.511170 34 1 0 1.162580 6.319550 3.176719 35 1 0 -0.287860 10.011873 1.614628 36 1 0 2.549569 8.921499 6.592726 37 1 0 1.620436 4.619416 9.951610 38 1 0 1.221109 5.359280 12.000125 39 1 0 0.601019 6.196385 14.218127 40 1 0 0.620159 10.232771 12.714049 41 1 0 1.242638 9.382987 10.471256 42 1 0 4.653374 8.595524 4.974133 43 1 0 4.975013 6.932515 5.528067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089585 0.000000 3 F 5.668011 5.441992 0.000000 4 O 2.793430 4.952387 4.244605 0.000000 5 H 2.801791 4.456081 4.580343 0.967078 0.000000 6 N 6.810353 5.705320 5.640101 4.204030 4.794712 7 N 6.492263 5.422923 3.637559 4.008900 4.664629 8 N 5.282172 5.490904 3.725221 2.861129 3.645674 9 N 2.604214 7.646303 4.747802 4.206347 4.261299 10 N 9.346921 14.626367 11.591762 11.720853 11.640671 11 C 7.243896 5.529232 4.883629 4.602720 5.194009 12 C 5.537001 5.655540 4.998487 3.044251 3.761830 13 C 4.246237 5.835508 2.995725 2.351643 3.204144 14 C 3.329385 4.913440 2.857978 1.408100 1.953898 15 C 4.543662 3.621257 2.365822 2.466284 2.532876 16 C 5.051847 2.348284 3.635280 2.791913 2.493314 17 C 6.338399 1.348791 4.094069 4.179131 3.824986 18 C 7.076414 2.374202 3.628390 5.068254 4.832798 19 C 6.738931 3.629622 2.370850 4.899400 4.859415 20 C 5.561935 4.071100 1.375056 3.771191 3.890688 21 C 2.809484 5.815089 2.875022 2.395552 2.693845 22 C 1.772463 6.665607 4.185154 2.866051 2.987151 23 C 1.683024 8.409988 6.603550 4.428531 4.370002 24 C 2.562588 8.547733 6.068234 4.898720 4.878450 25 C 3.992439 9.774607 7.074985 6.358555 6.314361 26 C 4.677099 10.846840 8.428728 7.300732 7.223192 27 C 6.056389 12.024348 9.445582 8.642173 8.556973 28 C 6.763567 12.235707 9.302495 9.136408 9.068381 29 C 6.318063 11.302944 8.099760 8.410646 8.370823 30 C 5.010610 10.045974 6.895943 7.027432 7.003651 31 C 8.187566 13.545085 10.547786 10.561273 10.485810 32 H 8.291691 5.824164 5.460089 5.620103 6.150498 33 H 4.969691 6.043899 5.590800 2.744188 3.456871 34 H 4.758974 2.556857 4.535584 2.447857 1.986705 35 H 8.070532 2.588931 4.541881 6.110715 5.812517 36 H 3.758767 6.099533 2.203552 3.376445 3.655547 37 H 2.415731 9.181352 7.671532 5.200166 5.097262 38 H 4.386443 10.879683 8.812591 7.141996 7.050398 39 H 6.740404 12.877639 10.470832 9.422691 9.321233 40 H 7.154215 11.662445 8.234222 9.044577 9.017295 41 H 4.968393 9.380503 5.957701 6.602929 6.610938 42 H 4.911491 6.233857 2.330743 3.303499 4.068048 43 H 3.880581 6.730213 3.885990 2.530415 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007675 6.935778 6.024824 0.000000 10 N 15.554759 14.363868 13.521814 7.604143 0.000000 11 C 1.359372 1.320901 2.082244 8.014112 15.524613 12 C 1.321034 2.207841 1.346899 6.787519 14.301514 13 C 3.595904 2.433411 1.441892 4.662659 12.099453 14 C 4.352334 3.394858 2.483964 3.781496 11.377412 15 C 4.510356 3.316378 2.958694 4.655161 12.075979 16 C 4.499801 3.863964 3.574007 5.584648 12.925248 17 C 5.218979 4.490661 4.566155 6.621979 13.711658 18 C 5.917872 4.711580 5.055305 6.866671 13.694328 19 C 5.901843 4.252470 4.626637 6.161522 12.930538 20 C 5.222021 3.514956 3.597880 5.056844 12.136710 21 C 5.776293 4.608856 3.770340 2.379110 9.932252 22 C 6.738012 5.838731 4.841623 1.342862 8.902523 23 C 8.440354 7.956860 6.791076 2.305574 7.773694 24 C 8.858978 8.014885 6.987424 1.337213 6.858079 25 C 10.281720 9.325369 8.352160 2.437193 5.387104 26 C 11.267710 10.484585 9.431079 3.716161 4.831590 27 C 12.588494 11.709331 10.700458 4.858430 3.508419 28 C 13.005012 11.900448 11.007393 5.060196 2.592689 29 C 12.168103 10.898860 10.104908 4.217130 3.509880 30 C 10.799344 9.576507 8.753931 2.832257 4.831355 31 C 14.409344 13.252993 12.390157 6.458453 1.162796 32 H 2.152128 2.100048 3.124748 8.966654 16.445881 33 H 2.151464 3.234414 2.133861 6.572152 13.985475 34 H 4.316496 4.223872 3.700483 5.788924 13.148772 35 H 6.750226 5.609112 6.064390 7.794349 14.370709 36 H 6.286601 4.767126 4.184227 2.555250 9.730790 37 H 9.152129 8.850778 7.633192 3.342231 7.710912 38 H 11.107358 10.538902 9.400745 4.075529 5.629971 39 H 13.379701 12.609945 11.553298 5.821201 3.491284 40 H 12.672745 11.249916 10.561351 4.855797 3.492933 41 H 10.215315 8.838147 8.121318 2.471668 5.649576 42 H 4.206875 2.499573 2.052584 4.768006 11.974264 43 H 3.976660 3.231294 2.076978 4.542162 11.801066 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270066 1.550481 0.000000 15 C 4.198950 3.791064 2.563538 1.563796 0.000000 16 C 4.365915 3.996518 3.598221 2.565561 1.398677 17 C 4.873994 5.004515 4.741060 3.835807 2.398102 18 C 5.270299 5.757655 5.120946 4.365376 2.801596 19 C 5.105962 5.599889 4.452515 3.869121 2.433917 20 C 4.557794 4.674560 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492085 1.479092 2.432384 22 C 6.832786 5.511577 3.558631 2.568484 3.623123 23 C 8.806749 7.150855 5.608718 4.726771 5.850221 24 C 9.018009 7.588888 5.663278 4.791091 5.769579 25 C 10.383188 9.013989 6.984045 6.162054 7.047051 26 C 11.483523 9.973565 8.098723 7.293732 8.254268 27 C 12.751970 11.297868 9.336172 8.555076 9.452123 28 C 13.025016 11.745176 9.600064 8.841483 9.607158 29 C 12.072594 10.949567 8.686554 7.940477 8.598342 30 C 10.728850 9.580181 7.345182 6.566670 7.266916 31 C 14.399533 13.153271 10.973174 10.236597 10.961738 32 H 1.081832 3.133811 4.456764 5.287652 4.952566 33 H 3.149742 1.080257 2.848565 3.379702 4.186247 34 H 4.510346 3.770169 3.836835 2.794747 2.180994 35 H 6.058937 6.715665 6.196102 5.450860 3.887393 36 H 5.965135 5.257546 2.898517 2.195696 2.671530 37 H 9.627615 7.863172 6.518306 5.672257 6.813110 38 H 11.450024 9.802956 8.139266 7.338521 8.391003 39 H 13.614219 12.077088 10.213798 9.440717 10.382378 40 H 12.469294 11.495563 9.142895 8.436458 8.971722 41 H 10.032999 9.047075 6.716743 5.959265 6.533967 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764495 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550483 4.681615 4.983576 4.278512 3.001583 22 C 4.499936 5.668790 6.090609 5.496090 4.297568 23 C 6.443795 7.636001 8.236335 7.802412 6.666597 24 C 6.554006 7.637332 8.006618 7.404621 6.311732 25 C 7.861140 8.855511 9.106033 8.442847 7.428732 26 C 8.979305 10.010561 10.355360 9.762104 8.738491 27 C 10.206621 11.175040 11.429637 10.791982 9.825519 28 C 10.447769 11.314705 11.399092 10.667053 9.783493 29 C 9.510883 10.313179 10.282503 9.478843 8.638440 30 C 8.184695 9.044018 9.080691 8.295744 7.386440 31 C 11.808081 12.627182 12.650848 11.898900 11.068184 32 H 5.022135 5.272507 5.522895 5.428707 5.117093 33 H 4.326493 5.477626 6.377174 6.269675 5.258949 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946946 4.857257 4.848335 3.905030 2.692916 37 H 7.302592 8.501470 9.180712 8.817295 7.695650 38 H 9.020707 10.120610 10.603218 10.099149 9.031843 39 H 11.085714 12.078618 12.394072 11.799316 10.821085 40 H 9.929208 10.633737 10.463081 9.594563 8.846517 41 H 7.523083 8.313469 8.235872 7.376943 6.508096 42 H 4.065659 5.020354 5.102611 4.185222 2.931016 43 H 4.462673 5.698481 6.162558 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807089 3.606967 2.556860 1.471237 0.000000 26 C 6.024014 4.730656 3.021029 2.508201 1.401752 27 C 7.223566 5.988946 4.406307 3.777447 2.421722 28 C 7.419170 6.334502 5.220156 4.265429 2.794416 29 C 6.476247 5.552765 4.974251 3.757488 2.422285 30 C 5.109656 4.168458 3.799152 2.478752 1.402557 31 C 8.799496 7.748786 6.624664 5.695298 4.224308 32 H 6.611446 7.815413 9.847620 10.014186 11.360380 33 H 4.654046 5.271172 6.595622 7.207311 8.651495 34 H 3.879035 4.603668 6.250466 6.590831 7.961129 35 H 6.020373 7.086612 9.181403 8.919326 9.958151 36 H 1.085207 2.089158 4.457922 3.867800 4.927836 37 H 4.835573 3.486787 1.081757 2.241120 2.944456 38 H 6.206894 4.845769 2.715189 2.748219 2.168154 39 H 8.157884 6.876985 5.059203 4.653513 3.405155 40 H 6.958294 6.195212 5.919931 4.625466 3.406385 41 H 4.481723 3.781781 4.074655 2.669610 2.150343 42 H 2.694568 3.884266 6.082659 5.894694 7.090489 43 H 2.764273 3.470886 5.186819 5.365381 6.680036 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429893 2.452390 3.716967 32 H 12.492282 13.744731 13.969748 12.973699 11.643794 33 H 9.496648 10.848646 11.411917 10.726926 9.359056 34 H 8.963660 10.245834 10.627443 9.804452 8.458994 35 H 11.203646 12.232597 12.149291 11.015992 9.868421 36 H 6.254929 7.328236 7.317988 6.226445 4.926358 37 H 2.887012 4.220740 5.270100 5.310305 4.321354 38 H 1.084418 2.129142 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291628 9.443201 9.555960 8.539677 7.252190 43 H 7.685550 8.936887 9.298511 8.492770 7.167845 31 32 33 34 35 31 C 0.000000 32 H 15.330638 0.000000 33 H 12.830299 4.165822 0.000000 34 H 12.014281 5.238738 3.876454 0.000000 35 H 13.358017 6.163864 7.358648 4.263467 0.000000 36 H 8.635856 6.801140 5.435131 4.512536 5.832784 37 H 6.601861 10.683917 7.201682 6.999946 10.110660 38 H 4.578029 12.488230 9.222471 8.875699 11.479641 39 H 2.673873 14.626043 11.561734 11.056366 13.198342 40 H 2.675616 13.320591 11.359762 10.323186 11.138690 41 H 4.594959 10.902198 8.938119 7.912100 9.009871 42 H 10.879789 4.589836 3.830849 4.538325 6.140693 43 H 10.673376 5.132858 2.757830 4.520974 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610157 2.214334 0.000000 39 H 8.328856 4.661460 2.450468 0.000000 40 H 6.550775 6.335722 4.962030 4.307555 0.000000 41 H 4.118742 4.806700 4.304431 4.960358 2.477848 42 H 2.674341 7.055737 8.462759 10.374434 8.879961 43 H 3.312451 6.014261 7.645547 9.756580 9.027445 41 42 43 41 H 0.000000 42 H 6.517022 0.000000 43 H 6.661122 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149180 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048748720 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000046 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 2.89D-15 for 2544. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2169 442. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1956 1840. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000439 -0.000000076 -0.000000071 2 9 -0.000001387 0.000001000 0.000000612 3 9 0.000000245 -0.000000109 -0.000000047 4 8 -0.000000936 -0.000000092 -0.000000235 5 1 -0.000001021 0.000000209 0.000000003 6 7 -0.000001789 -0.000000615 -0.000000873 7 7 -0.000000817 -0.000000607 -0.000000651 8 7 -0.000001059 -0.000000602 -0.000000638 9 7 0.000000495 -0.000000026 0.000000044 10 7 0.000002672 0.000000187 0.000000615 11 6 -0.000001394 -0.000000568 -0.000000768 12 6 -0.000001330 -0.000000556 -0.000000740 13 6 -0.000000575 -0.000000560 -0.000000522 14 6 -0.000000480 -0.000000049 -0.000000226 15 6 -0.000000498 0.000000111 0.000000134 16 6 -0.000000963 0.000000482 0.000000213 17 6 -0.000000985 0.000000758 0.000000413 18 6 -0.000000558 0.000000744 0.000000547 19 6 -0.000000171 0.000000415 0.000000366 20 6 -0.000000212 0.000000245 0.000000074 21 6 -0.000000046 -0.000000084 -0.000000109 22 6 0.000000003 -0.000000016 0.000000039 23 6 0.000000007 0.000000015 -0.000000053 24 6 0.000000475 -0.000000021 0.000000154 25 6 0.000000944 0.000000054 0.000000184 26 6 0.000000953 0.000000047 0.000000176 27 6 0.000001385 0.000000046 0.000000315 28 6 0.000001848 0.000000098 0.000000396 29 6 0.000001851 0.000000159 0.000000398 30 6 0.000001404 0.000000060 0.000000297 31 6 0.000002273 0.000000196 0.000000634 32 1 -0.000001491 -0.000000614 -0.000000785 33 1 -0.000001569 -0.000000587 -0.000000766 34 1 -0.000001292 0.000000468 0.000000190 35 1 -0.000000611 0.000000961 0.000000730 36 1 0.000000306 -0.000000084 -0.000000027 37 1 -0.000000118 0.000000007 -0.000000025 38 1 0.000000599 0.000000018 0.000000130 39 1 0.000001384 0.000000080 0.000000318 40 1 0.000002195 0.000000161 0.000000520 41 1 0.000001399 0.000000090 0.000000324 42 1 -0.000000182 -0.000000614 -0.000000565 43 1 -0.000000514 -0.000000733 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002672 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000020 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 DE= 9.05D-11 DEPred=-2.71D-12 R=-3.34D+01 Trust test=-3.34D+01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00328 0.00481 0.00649 0.01064 Eigenvalues --- 0.01158 0.01468 0.01516 0.01703 0.01787 Eigenvalues --- 0.01806 0.01819 0.01861 0.02031 0.02064 Eigenvalues --- 0.02066 0.02122 0.02127 0.02132 0.02167 Eigenvalues --- 0.02171 0.02174 0.02201 0.02207 0.02215 Eigenvalues --- 0.02293 0.02369 0.02410 0.02476 0.02495 Eigenvalues --- 0.02527 0.03943 0.04345 0.04833 0.05020 Eigenvalues --- 0.05492 0.06268 0.06672 0.07138 0.07344 Eigenvalues --- 0.07641 0.08462 0.09388 0.11423 0.12746 Eigenvalues --- 0.14906 0.15632 0.15824 0.15936 0.15951 Eigenvalues --- 0.15996 0.16006 0.16008 0.16015 0.16105 Eigenvalues --- 0.16186 0.16335 0.18682 0.20885 0.22030 Eigenvalues --- 0.22421 0.22975 0.23168 0.23483 0.23741 Eigenvalues --- 0.23934 0.24001 0.24232 0.24725 0.24988 Eigenvalues --- 0.25131 0.25230 0.25434 0.25800 0.26243 Eigenvalues --- 0.27428 0.28264 0.31685 0.33215 0.34253 Eigenvalues --- 0.34400 0.34713 0.34977 0.35229 0.35320 Eigenvalues --- 0.35356 0.35382 0.35446 0.35543 0.35756 Eigenvalues --- 0.35835 0.35953 0.36201 0.36632 0.39563 Eigenvalues --- 0.39795 0.40583 0.41151 0.41721 0.42380 Eigenvalues --- 0.42881 0.43549 0.44695 0.45518 0.45632 Eigenvalues --- 0.46520 0.46644 0.46684 0.47189 0.48632 Eigenvalues --- 0.49014 0.50385 0.51425 0.51924 0.52165 Eigenvalues --- 0.53459 0.53898 0.54238 0.55634 0.57220 Eigenvalues --- 0.59761 0.66014 1.26292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.54569945D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35764 0.64236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 -0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 0.00000 -0.00000 0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 -0.00000 0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 -0.00000 0.00000 2.66092 R7 2.56884 -0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 -0.00000 0.00000 2.49639 R9 2.55576 0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 -0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 -0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 -0.00000 0.00000 2.63849 R25 2.62167 0.00000 -0.00000 0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 -0.00000 0.00000 1.95787 A9 2.01043 -0.00000 -0.00000 0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 -0.00000 0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 0.00000 1.92544 A13 2.21616 0.00000 -0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 -0.00000 -0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 -0.00000 0.00000 1.92154 A19 1.88471 -0.00000 -0.00000 0.00000 -0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 -0.00000 0.00000 -0.00000 1.83577 A22 1.95590 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -2.41204 D23 -1.32249 -0.00000 -0.00000 0.00000 0.00000 -1.32249 D24 2.84431 -0.00000 -0.00000 0.00000 0.00000 2.84431 D25 0.76716 0.00000 -0.00000 0.00000 0.00000 0.76716 D26 0.01008 -0.00000 -0.00000 0.00000 -0.00000 0.01008 D27 -3.07962 -0.00000 -0.00000 -0.00000 -0.00000 -3.07963 D28 -0.00883 0.00000 0.00000 -0.00000 0.00000 -0.00883 D29 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D30 1.14124 -0.00000 0.00000 0.00000 0.00000 1.14124 D31 -0.97580 0.00000 0.00000 0.00000 0.00000 -0.97579 D32 -3.02514 0.00000 0.00000 0.00000 0.00000 -3.02513 D33 -3.05036 -0.00000 0.00000 0.00000 0.00000 -3.05036 D34 1.11579 0.00000 0.00000 0.00000 0.00000 1.11580 D35 -0.93355 0.00000 0.00000 0.00000 0.00000 -0.93355 D36 -0.96168 -0.00000 0.00000 0.00000 0.00000 -0.96168 D37 -3.07872 0.00000 0.00000 0.00000 0.00000 -3.07872 D38 1.15513 0.00000 0.00000 0.00000 0.00000 1.15513 D39 -0.04201 -0.00000 0.00000 0.00000 0.00000 -0.04201 D40 -3.12981 -0.00000 0.00000 0.00000 0.00000 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D59 3.13898 0.00000 0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 -0.00000 -0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 -0.00000 -0.00000 0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 -0.00000 0.00000 0.07740 D72 -3.12301 -0.00000 0.00000 0.00000 0.00000 -3.12301 D73 -3.06783 -0.00000 0.00000 -0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 -0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D77 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-0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 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=-4.658851D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190257 5.354459 7.722086 2 9 0 -0.343998 7.429807 1.434590 3 9 0 2.934388 10.161151 4.812046 4 8 0 2.704680 5.928749 5.037162 5 1 0 1.758391 5.737553 4.980416 6 7 0 5.193134 6.071976 1.651759 7 7 0 4.919354 8.139118 2.531014 8 7 0 4.746129 7.191215 3.480007 9 7 0 1.870560 7.727013 8.747128 10 7 0 -0.083956 9.144905 15.957705 11 6 0 5.185177 7.417326 1.457174 12 6 0 4.908813 5.969086 2.937724 13 6 0 4.398248 7.547527 4.833179 14 6 0 2.893230 7.321127 5.129239 15 6 0 2.002715 8.103254 4.109082 16 6 0 1.188290 7.402135 3.213848 17 6 0 0.434976 8.117611 2.294452 18 6 0 0.419872 9.513699 2.277637 19 6 0 1.253711 10.206758 3.140468 20 6 0 2.035014 9.495769 4.012565 21 6 0 2.540017 7.843625 6.467129 22 6 0 2.190729 7.122124 7.591758 23 6 0 1.766252 5.502505 9.344083 24 6 0 1.638423 6.849376 9.728965 25 6 0 1.271639 7.319079 11.074099 26 6 0 1.088916 6.426559 12.139429 27 6 0 0.740244 6.891741 13.397832 28 6 0 0.569748 8.267096 13.607352 29 6 0 0.752265 9.169064 12.548980 30 6 0 1.100342 8.693407 11.295562 31 6 0 0.209362 8.751030 14.903703 32 1 0 5.387096 7.879733 0.500217 33 1 0 4.812945 5.058628 3.511162 34 1 0 1.162582 6.319542 3.176727 35 1 0 -0.287879 10.011859 1.614643 36 1 0 2.549575 8.921498 6.592726 37 1 0 1.620450 4.619415 9.951612 38 1 0 1.221043 5.359275 12.000111 39 1 0 0.600950 6.196384 14.218111 40 1 0 0.620216 10.232778 12.714057 41 1 0 1.242701 9.382991 10.471267 42 1 0 4.653377 8.595529 4.974129 43 1 0 4.975023 6.932522 5.528061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089579 0.000000 3 F 5.668011 5.441991 0.000000 4 O 2.793431 4.952388 4.244605 0.000000 5 H 2.801790 4.456079 4.580343 0.967078 0.000000 6 N 6.810358 5.705322 5.640097 4.204030 4.794711 7 N 6.492266 5.422928 3.637555 4.008901 4.664630 8 N 5.282176 5.490906 3.725218 2.861129 3.645674 9 N 2.604214 7.646294 4.747802 4.206347 4.261297 10 N 9.346922 14.626348 11.591759 11.720854 11.640669 11 C 7.243900 5.529235 4.883624 4.602720 5.194009 12 C 5.537006 5.655541 4.998484 3.044252 3.761829 13 C 4.246241 5.835509 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857978 1.408100 1.953898 15 C 4.543660 3.621257 2.365822 2.466284 2.532875 16 C 5.051844 2.348283 3.635280 2.791913 2.493313 17 C 6.338394 1.348791 4.094069 4.179131 3.824985 18 C 7.076410 2.374202 3.628390 5.068254 4.832797 19 C 6.738928 3.629622 2.370850 4.899400 4.859414 20 C 5.561933 4.071100 1.375056 3.771191 3.890687 21 C 2.809484 5.815087 2.875022 2.395552 2.693845 22 C 1.772463 6.665601 4.185154 2.866051 2.987150 23 C 1.683024 8.409978 6.603551 4.428532 4.370000 24 C 2.562588 8.547721 6.068235 4.898721 4.878449 25 C 3.992440 9.774593 7.074985 6.358555 6.314359 26 C 4.677100 10.846812 8.428730 7.300733 7.223185 27 C 6.056390 12.024320 9.445583 8.642174 8.556967 28 C 6.763568 12.235690 9.302493 9.136408 9.068379 29 C 6.318064 11.302940 8.099755 8.410646 8.370825 30 C 5.010610 10.045973 6.895939 7.027432 7.003654 31 C 8.187567 13.545067 10.547784 10.561274 10.485808 32 H 8.291694 5.824168 5.460084 5.620104 6.150498 33 H 4.969698 6.043898 5.590797 2.744188 3.456870 34 H 4.758970 2.556856 4.535584 2.447857 1.986704 35 H 8.070526 2.588931 4.541881 6.110715 5.812516 36 H 3.758767 6.099531 2.203553 3.376445 3.655547 37 H 2.415731 9.181341 7.671533 5.200167 5.097260 38 H 4.386444 10.879646 8.812596 7.141998 7.050387 39 H 6.740405 12.877603 10.470834 9.422692 9.321223 40 H 7.154215 11.662450 8.234216 9.044577 9.017300 41 H 4.968393 9.380516 5.957695 6.602929 6.610946 42 H 4.911493 6.233859 2.330743 3.303499 4.068048 43 H 3.880586 6.730214 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007678 6.935779 6.024826 0.000000 10 N 15.554764 14.363869 13.521818 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014113 15.524616 12 C 1.321034 2.207841 1.346899 6.787522 14.301520 13 C 3.595904 2.433411 1.441892 4.662662 12.099457 14 C 4.352333 3.394858 2.483964 3.781496 11.377411 15 C 4.510355 3.316379 2.958694 4.655157 12.075972 16 C 4.499802 3.863967 3.574009 5.584641 12.925237 17 C 5.218979 4.490664 4.566157 6.621971 13.711642 18 C 5.917872 4.711582 5.055306 6.866663 13.694310 19 C 5.901841 4.252471 4.626637 6.161515 12.930524 20 C 5.222019 3.514955 3.597879 5.056840 12.136702 21 C 5.776293 4.608856 3.770340 2.379110 9.932251 22 C 6.738014 5.838733 4.841625 1.342862 8.902522 23 C 8.440359 7.956864 6.791082 2.305574 7.773696 24 C 8.858983 8.014888 6.987428 1.337213 6.858080 25 C 10.281725 9.325372 8.352164 2.437193 5.387104 26 C 11.267722 10.484596 9.431092 3.716162 4.831590 27 C 12.588506 11.709340 10.700470 4.858431 3.508419 28 C 13.005017 11.900450 11.007397 5.060196 2.592689 29 C 12.168101 10.898855 10.104904 4.217128 3.509881 30 C 10.799342 9.576501 8.753927 2.832255 4.831355 31 C 14.409349 13.252995 12.390161 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572157 13.985483 34 H 4.316499 4.223876 3.700486 5.788918 13.148762 35 H 6.750226 5.609115 6.064392 7.794339 14.370687 36 H 6.286600 4.767124 4.184226 2.555250 9.730788 37 H 9.152135 8.850782 7.633197 3.342231 7.710915 38 H 11.107378 10.538919 9.400766 4.075532 5.629970 39 H 13.379717 12.609958 11.553314 5.821202 3.491284 40 H 12.672738 11.249905 10.561342 4.855795 3.492933 41 H 10.215306 8.838134 8.121306 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768009 11.974268 43 H 3.976660 3.231294 2.076978 4.542169 11.801076 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270066 1.550481 0.000000 15 C 4.198950 3.791063 2.563538 1.563796 0.000000 16 C 4.365917 3.996519 3.598222 2.565561 1.398677 17 C 4.873996 5.004516 4.741061 3.835807 2.398102 18 C 5.270300 5.757655 5.120947 4.365376 2.801596 19 C 5.105961 5.599888 4.452516 3.869121 2.433917 20 C 4.557792 4.674558 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492086 1.479092 2.432382 22 C 6.832787 5.511580 3.558633 2.568484 3.623120 23 C 8.806754 7.150862 5.608723 4.726772 5.850217 24 C 9.018012 7.588894 5.663283 4.791092 5.769575 25 C 10.383191 9.013995 6.984050 6.162054 7.047045 26 C 11.483533 9.973579 8.098737 7.293735 8.254260 27 C 12.751979 11.297881 9.336185 8.555078 9.452115 28 C 13.025019 11.745182 9.600068 8.841483 9.607152 29 C 12.072590 10.949565 8.686550 7.940475 8.598339 30 C 10.728845 9.580179 7.345177 6.566668 7.266914 31 C 14.399535 13.153277 10.973178 10.236596 10.961731 32 H 1.081832 3.133811 4.456764 5.287652 4.952566 33 H 3.149742 1.080257 2.848565 3.379702 4.186245 34 H 4.510350 3.770171 3.836836 2.794748 2.180994 35 H 6.058939 6.715666 6.196103 5.450860 3.887393 36 H 5.965134 5.257545 2.898516 2.195695 2.671529 37 H 9.627619 7.863178 6.518310 5.672257 6.813106 38 H 11.450041 9.802978 8.139288 7.338525 8.390993 39 H 13.614233 12.077105 10.213815 9.440719 10.382367 40 H 12.469284 11.495557 9.142885 8.436455 8.971720 41 H 10.032987 9.047066 6.716729 5.959261 6.533969 42 H 3.746991 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764496 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681613 4.983573 4.278511 3.001582 22 C 4.499932 5.668785 6.090604 5.496086 4.297565 23 C 6.443788 7.635992 8.236327 7.802406 6.666594 24 C 6.553999 7.637322 8.006608 7.404614 6.311728 25 C 7.861131 8.855499 9.106020 8.442838 7.428727 26 C 8.979288 10.010538 10.355337 9.762088 8.738483 27 C 10.206605 11.175017 11.429613 10.791965 9.825510 28 C 10.447759 11.314691 11.399076 10.667041 9.783485 29 C 9.510879 10.313174 10.282497 9.478837 8.638435 30 C 8.184694 9.044017 9.080688 8.295740 7.386436 31 C 11.808070 12.627166 12.650831 11.898886 11.068176 32 H 5.022138 5.272510 5.522896 5.428706 5.117091 33 H 4.326493 5.477625 6.377173 6.269674 5.258947 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857255 4.848333 3.905028 2.692916 37 H 7.302586 8.501461 9.180703 8.817289 7.695647 38 H 9.020685 10.120581 10.603189 10.099131 9.031834 39 H 11.085693 12.078589 12.394042 11.799295 10.821075 40 H 9.929210 10.633740 10.463082 9.594561 8.846514 41 H 7.523090 8.313478 8.235880 7.376946 6.508097 42 H 4.065661 5.020356 5.102613 4.185224 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611445 7.815414 9.847624 10.014189 11.360383 33 H 4.654047 5.271176 6.595630 7.207318 8.651503 34 H 3.879033 4.603664 6.250459 6.590824 7.961121 35 H 6.020370 7.086606 9.181393 8.919314 9.958135 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944458 38 H 6.206898 4.845771 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481719 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884269 6.082663 5.894698 7.090494 43 H 2.764274 3.470891 5.186828 5.365389 6.680045 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492291 13.744739 13.969749 12.973693 11.643788 33 H 9.496664 10.848661 11.411925 10.726927 9.359056 34 H 8.963644 10.245817 10.627434 9.804450 8.458994 35 H 11.203618 12.232568 12.149271 11.015985 9.868417 36 H 6.254931 7.328237 7.317987 6.226441 4.926354 37 H 2.887013 4.220742 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291643 9.443214 9.555964 8.539671 7.252182 43 H 7.685572 8.936907 9.298520 8.492768 7.167840 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830308 4.165822 0.000000 34 H 12.014271 5.238742 3.876454 0.000000 35 H 13.357996 6.163866 7.358647 4.263467 0.000000 36 H 8.635855 6.801138 5.435131 4.512535 5.832782 37 H 6.601865 10.683922 7.201690 6.999939 10.110650 38 H 4.578029 12.488246 9.222495 8.875677 11.479605 39 H 2.673873 14.626055 11.561754 11.056344 13.198306 40 H 2.675617 13.320581 11.359757 10.323189 11.138691 41 H 4.594959 10.902186 8.938111 7.912108 9.009880 42 H 10.879793 4.589836 3.830849 4.538327 6.140696 43 H 10.673385 5.132858 2.757830 4.520975 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610162 2.214332 0.000000 39 H 8.328858 4.661461 2.450467 0.000000 40 H 6.550769 6.335726 4.962030 4.307555 0.000000 41 H 4.118735 4.806703 4.304431 4.960358 2.477848 42 H 2.674340 7.055741 8.462782 10.374453 8.879947 43 H 3.312452 6.014269 7.645580 9.756607 9.027435 41 42 43 41 H 0.000000 42 H 6.517004 0.000000 43 H 6.661105 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149177 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049781356 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 3.66D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2360 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2527. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 1956 1840. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 3 cycles NFock= 3 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 -0.000000404 -0.000000072 -0.000000256 2 9 -0.000001371 0.000001029 0.000000647 3 9 0.000000212 -0.000000165 -0.000000092 4 8 -0.000000884 -0.000000060 -0.000000224 5 1 -0.000001057 0.000000217 0.000000013 6 7 -0.000001744 -0.000000627 -0.000000825 7 7 -0.000000883 -0.000000571 -0.000000646 8 7 -0.000000980 -0.000000594 -0.000000655 9 7 0.000000482 0.000000209 0.000000077 10 7 0.000002667 0.000000194 0.000000638 11 6 -0.000001390 -0.000000576 -0.000000756 12 6 -0.000001415 -0.000000583 -0.000000760 13 6 -0.000000545 -0.000000553 -0.000000562 14 6 -0.000000429 -0.000000180 -0.000000310 15 6 -0.000000602 0.000000388 0.000000004 16 6 -0.000001012 0.000000407 0.000000193 17 6 -0.000000929 0.000000921 0.000000440 18 6 -0.000000355 0.000001145 0.000000746 19 6 -0.000000218 -0.000000636 0.000000332 20 6 -0.000000336 0.000000668 -0.000000035 21 6 0.000000020 -0.000000018 -0.000000220 22 6 0.000000003 -0.000000171 0.000000029 23 6 -0.000000043 -0.000000030 0.000000134 24 6 0.000000455 -0.000000161 0.000000223 25 6 0.000000944 0.000000059 0.000000211 26 6 0.000000938 0.000000026 0.000000273 27 6 0.000001392 0.000000138 0.000000320 28 6 0.000001834 0.000000125 0.000000440 29 6 0.000001819 0.000000095 0.000000484 30 6 0.000001381 0.000000136 0.000000328 31 6 0.000002316 0.000000138 0.000000472 32 1 -0.000001487 -0.000000608 -0.000000784 33 1 -0.000001567 -0.000000591 -0.000000773 34 1 -0.000001281 0.000000456 0.000000186 35 1 -0.000000586 0.000000914 0.000000755 36 1 0.000000301 -0.000000005 -0.000000013 37 1 -0.000000121 -0.000000048 0.000000019 38 1 0.000000616 -0.000000001 0.000000106 39 1 0.000001400 0.000000084 0.000000303 40 1 0.000002185 0.000000147 0.000000501 41 1 0.000001391 0.000000096 0.000000291 42 1 -0.000000196 -0.000000594 -0.000000555 43 1 -0.000000520 -0.000000747 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000617 RMS 0.000000079 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 33 DE= -8.55D-11 DEPred=-4.66D-12 R= 1.84D+01 Trust test= 1.84D+01 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00046 0.00312 0.00481 0.00630 0.01059 Eigenvalues --- 0.01147 0.01469 0.01516 0.01702 0.01787 Eigenvalues --- 0.01799 0.01819 0.01865 0.02036 0.02064 Eigenvalues --- 0.02068 0.02110 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02177 0.02201 0.02208 0.02219 Eigenvalues --- 0.02292 0.02368 0.02411 0.02474 0.02494 Eigenvalues --- 0.02527 0.03939 0.04362 0.04829 0.05016 Eigenvalues --- 0.05492 0.06217 0.06673 0.07044 0.07341 Eigenvalues --- 0.07627 0.08462 0.09370 0.11126 0.12736 Eigenvalues --- 0.14928 0.15642 0.15806 0.15937 0.15949 Eigenvalues --- 0.15997 0.16006 0.16008 0.16014 0.16109 Eigenvalues --- 0.16178 0.16319 0.18717 0.20795 0.22028 Eigenvalues --- 0.22423 0.22947 0.23130 0.23494 0.23746 Eigenvalues --- 0.23919 0.24008 0.24234 0.24725 0.24991 Eigenvalues --- 0.25134 0.25234 0.25438 0.25802 0.26260 Eigenvalues --- 0.27421 0.28264 0.31607 0.33198 0.34202 Eigenvalues --- 0.34395 0.34712 0.34978 0.35228 0.35320 Eigenvalues --- 0.35356 0.35384 0.35445 0.35544 0.35756 Eigenvalues --- 0.35841 0.35953 0.36235 0.36671 0.39578 Eigenvalues --- 0.39793 0.40633 0.41145 0.41701 0.42380 Eigenvalues --- 0.42878 0.43543 0.44726 0.45516 0.45612 Eigenvalues --- 0.46508 0.46638 0.46685 0.47191 0.48613 Eigenvalues --- 0.49070 0.50427 0.51445 0.51969 0.52167 Eigenvalues --- 0.53386 0.53881 0.54238 0.55619 0.57215 Eigenvalues --- 0.59737 0.65942 1.26301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.51161066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56016 0.43984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 -0.00000 0.00000 0.00000 3.18046 R3 2.54885 -0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 -0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 -0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 0.00000 0.00000 -0.00000 0.00000 2.49614 R11 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 -0.00000 0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 -0.00000 0.00000 2.53764 R14 2.52697 0.00000 -0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 -0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 -0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 -0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R29 2.06027 -0.00000 -0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 -0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 -0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 -0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 -0.00000 0.00000 0.00000 2.04423 R35 2.78023 0.00000 -0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 -0.00000 0.00000 0.00000 2.65045 R38 2.61953 -0.00000 -0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 -0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 -0.00000 -0.00000 0.00000 0.00000 2.04909 R42 2.65034 -0.00000 -0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 0.00000 -0.00000 0.00000 0.00000 2.61743 R45 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55400 0.00000 -0.00000 0.00000 0.00000 1.55400 A2 1.90748 -0.00000 -0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 0.00000 -0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 0.00000 -0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 0.00000 2.15142 A11 2.12130 0.00000 -0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 -0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 -0.00000 0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 -0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 -0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 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0.00000 -0.00000 -3.12981 D41 2.00260 0.00000 -0.00000 -0.00000 -0.00000 2.00260 D42 -1.08520 0.00000 -0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 0.00000 -0.00000 -0.00000 -0.00000 -2.18309 D44 1.01229 0.00000 -0.00000 -0.00000 -0.00000 1.01229 D45 0.11203 0.00000 0.00000 0.00000 0.00000 0.11203 D46 -3.02588 0.00000 0.00000 0.00000 0.00000 -3.02588 D47 -1.93161 0.00000 0.00000 0.00000 0.00000 -1.93160 D48 1.21367 0.00000 0.00000 0.00000 0.00000 1.21368 D49 2.25254 0.00000 0.00000 0.00000 0.00000 2.25254 D50 -0.88537 0.00000 0.00000 0.00000 0.00000 -0.88536 D51 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D52 -0.02702 0.00000 0.00000 0.00000 0.00000 -0.02701 D53 -0.02153 0.00000 -0.00000 -0.00000 -0.00000 -0.02153 D54 3.06296 0.00000 -0.00000 -0.00000 -0.00000 3.06296 D55 0.05263 0.00000 -0.00000 0.00000 -0.00000 0.05263 D56 -3.12650 -0.00000 -0.00000 -0.00000 -0.00000 -3.12650 D57 -3.03616 0.00000 -0.00000 0.00000 0.00000 -3.03616 D58 0.06789 -0.00000 -0.00000 0.00000 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Maximum Force 0.000001 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=-4.227030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190252 5.354459 7.722086 2 9 0 -0.343993 7.429814 1.434581 3 9 0 2.934389 10.161152 4.812047 4 8 0 2.704674 5.928750 5.037160 5 1 0 1.758383 5.737555 4.980415 6 7 0 5.193134 6.071972 1.651763 7 7 0 4.919357 8.139114 2.531017 8 7 0 4.746127 7.191212 3.480010 9 7 0 1.870557 7.727013 8.747128 10 7 0 -0.083950 9.144903 15.957708 11 6 0 5.185180 7.417321 1.457178 12 6 0 4.908811 5.969082 2.937727 13 6 0 4.398245 7.547525 4.833181 14 6 0 2.893225 7.321128 5.129239 15 6 0 2.002714 8.103256 4.109080 16 6 0 1.188291 7.402139 3.213844 17 6 0 0.434980 8.117617 2.294445 18 6 0 0.419879 9.513705 2.277631 19 6 0 1.253716 10.206761 3.140464 20 6 0 2.035016 9.495772 4.012563 21 6 0 2.540012 7.843626 6.467128 22 6 0 2.190725 7.122124 7.591758 23 6 0 1.766249 5.502505 9.344083 24 6 0 1.638421 6.849375 9.728965 25 6 0 1.271639 7.319079 11.074100 26 6 0 1.088933 6.426560 12.139434 27 6 0 0.740262 6.891741 13.397838 28 6 0 0.569750 8.267095 13.607354 29 6 0 0.752251 9.169062 12.548978 30 6 0 1.100327 8.693405 11.295559 31 6 0 0.209367 8.751029 14.903705 32 1 0 5.387103 7.879728 0.500220 33 1 0 4.812939 5.058624 3.511165 34 1 0 1.162582 6.319546 3.176722 35 1 0 -0.287870 10.011866 1.614635 36 1 0 2.549570 8.921498 6.592726 37 1 0 1.620446 4.619414 9.951612 38 1 0 1.221073 5.359277 12.000119 39 1 0 0.600981 6.196385 14.218119 40 1 0 0.620190 10.232775 12.714053 41 1 0 1.242673 9.382989 10.471262 42 1 0 4.653375 8.595527 4.974131 43 1 0 4.975017 6.932519 5.528064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089584 0.000000 3 F 5.668013 5.441992 0.000000 4 O 2.793432 4.952387 4.244605 0.000000 5 H 2.801791 4.456082 4.580344 0.967079 0.000000 6 N 6.810356 5.705320 5.640099 4.204030 4.794713 7 N 6.492265 5.422927 3.637558 4.008901 4.664631 8 N 5.282174 5.490905 3.725220 2.861129 3.645675 9 N 2.604214 7.646299 4.747803 4.206347 4.261297 10 N 9.346922 14.626359 11.591760 11.720855 11.640669 11 C 7.243899 5.529234 4.883627 4.602720 5.194011 12 C 5.537004 5.655540 4.998486 3.044251 3.761831 13 C 4.246239 5.835508 2.995725 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543662 3.621257 2.365822 2.466284 2.532877 16 C 5.051848 2.348283 3.635280 2.791913 2.493315 17 C 6.338399 1.348791 4.094069 4.179131 3.824987 18 C 7.076414 2.374202 3.628390 5.068254 4.832799 19 C 6.738931 3.629620 2.370850 4.899399 4.859414 20 C 5.561935 4.071100 1.375055 3.771192 3.890688 21 C 2.809484 5.815089 2.875023 2.395552 2.693844 22 C 1.772463 6.665605 4.185156 2.866052 2.987149 23 C 1.683025 8.409986 6.603552 4.428534 4.370001 24 C 2.562588 8.547729 6.068236 4.898722 4.878449 25 C 3.992440 9.774602 7.074986 6.358556 6.314359 26 C 4.677101 10.846827 8.428731 7.300734 7.223188 27 C 6.056390 12.024335 9.445584 8.642175 8.556969 28 C 6.763568 12.235700 9.302494 9.136409 9.068379 29 C 6.318064 11.302944 8.099757 8.410646 8.370823 30 C 5.010610 10.045975 6.895941 7.027432 7.003652 31 C 8.187567 13.545077 10.547785 10.561275 10.485808 32 H 8.291693 5.824166 5.460087 5.620104 6.150500 33 H 4.969694 6.043897 5.590799 2.744187 3.456870 34 H 4.758974 2.556857 4.535584 2.447856 1.986706 35 H 8.070532 2.588931 4.541881 6.110715 5.812518 36 H 3.758767 6.099532 2.203553 3.376445 3.655546 37 H 2.415731 9.181350 7.671534 5.200168 5.097261 38 H 4.386445 10.879666 8.812595 7.141999 7.050393 39 H 6.740406 12.877622 10.470834 9.422693 9.321227 40 H 7.154215 11.662449 8.234218 9.044577 9.017297 41 H 4.968393 9.380512 5.957698 6.602929 6.610941 42 H 4.911492 6.233858 2.330744 3.303499 4.068048 43 H 3.880582 6.730214 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007677 6.935780 6.024825 0.000000 10 N 15.554762 14.363869 13.521816 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014113 15.524615 12 C 1.321034 2.207841 1.346899 6.787521 14.301517 13 C 3.595904 2.433411 1.441892 4.662661 12.099455 14 C 4.352334 3.394858 2.483964 3.781497 11.377411 15 C 4.510355 3.316379 2.958694 4.655160 12.075976 16 C 4.499801 3.863966 3.574008 5.584645 12.925243 17 C 5.218978 4.490664 4.566156 6.621976 13.711651 18 C 5.917872 4.711582 5.055306 6.866668 13.694319 19 C 5.901841 4.252471 4.626637 6.161519 12.930531 20 C 5.222020 3.514957 3.597879 5.056843 12.136705 21 C 5.776293 4.608857 3.770340 2.379111 9.932251 22 C 6.738013 5.838733 4.841625 1.342862 8.902523 23 C 8.440357 7.956863 6.791080 2.305574 7.773696 24 C 8.858981 8.014887 6.987427 1.337213 6.858080 25 C 10.281723 9.325372 8.352162 2.437193 5.387104 26 C 11.267717 10.484592 9.431086 3.716162 4.831590 27 C 12.588501 11.709336 10.700465 4.858430 3.508419 28 C 13.005014 11.900449 11.007395 5.060196 2.592689 29 C 12.168102 10.898857 10.104905 4.217129 3.509881 30 C 10.799343 9.576504 8.753928 2.832256 4.831355 31 C 14.409346 13.252994 12.390159 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572155 13.985480 34 H 4.316497 4.223875 3.700484 5.788921 13.148768 35 H 6.750226 5.609115 6.064392 7.794345 14.370698 36 H 6.286601 4.767126 4.184227 2.555250 9.730788 37 H 9.152132 8.850781 7.633195 3.342231 7.710915 38 H 11.107370 10.538912 9.400758 4.075531 5.629971 39 H 13.379711 12.609953 11.553307 5.821202 3.491284 40 H 12.672741 11.249909 10.561345 4.855796 3.492933 41 H 10.215309 8.838140 8.121311 2.471666 5.649576 42 H 4.206875 2.499572 2.052584 4.768008 11.974266 43 H 3.976661 3.231294 2.076978 4.542165 11.801071 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270066 1.550481 0.000000 15 C 4.198950 3.791064 2.563538 1.563797 0.000000 16 C 4.365917 3.996518 3.598221 2.565561 1.398677 17 C 4.873995 5.004515 4.741060 3.835808 2.398103 18 C 5.270301 5.757655 5.120947 4.365376 2.801596 19 C 5.105961 5.599887 4.452515 3.869120 2.433916 20 C 4.557794 4.674559 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432383 22 C 6.832787 5.511578 3.558632 2.568484 3.623122 23 C 8.806752 7.150859 5.608721 4.726773 5.850221 24 C 9.018011 7.588891 5.663281 4.791093 5.769578 25 C 10.383190 9.013992 6.984048 6.162055 7.047049 26 C 11.483529 9.973573 8.098731 7.293735 8.254265 27 C 12.751976 11.297876 9.336179 8.555078 9.452120 28 C 13.025018 11.745179 9.600066 8.841483 9.607155 29 C 12.072592 10.949566 8.686551 7.940476 8.598341 30 C 10.728847 9.580180 7.345178 6.566669 7.266916 31 C 14.399534 13.153274 10.973176 10.236597 10.961735 32 H 1.081832 3.133811 4.456764 5.287652 4.952567 33 H 3.149742 1.080257 2.848565 3.379702 4.186246 34 H 4.510348 3.770169 3.836835 2.794748 2.180994 35 H 6.058939 6.715666 6.196103 5.450861 3.887393 36 H 5.965136 5.257546 2.898517 2.195696 2.671529 37 H 9.627618 7.863175 6.518308 5.672258 6.813110 38 H 11.450034 9.802969 8.139278 7.338525 8.391000 39 H 13.614227 12.077098 10.213807 9.440719 10.382374 40 H 12.469288 11.495559 9.142889 8.436456 8.971721 41 H 10.032992 9.047069 6.716735 5.959263 6.533968 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105036 2.764496 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806344 2.398040 1.385674 0.000000 20 C 2.395452 2.722380 2.370439 1.369851 0.000000 21 C 3.550482 4.681615 4.983575 4.278511 3.001582 22 C 4.499935 5.668789 6.090608 5.496088 4.297567 23 C 6.443794 7.635999 8.236333 7.802410 6.666597 24 C 6.554004 7.637329 8.006615 7.404618 6.311731 25 C 7.861137 8.855507 9.106028 8.442843 7.428730 26 C 8.979298 10.010551 10.355350 9.762097 8.738488 27 C 10.206614 11.175030 11.429626 10.791974 9.825515 28 C 10.447765 11.314699 11.399084 10.667047 9.783489 29 C 9.510882 10.313178 10.282501 9.478840 8.638437 30 C 8.184695 9.044019 9.080690 8.295743 7.386438 31 C 11.808076 12.627175 12.650840 11.898893 11.068180 32 H 5.022137 5.272509 5.522896 5.428707 5.117093 33 H 4.326492 5.477624 6.377173 6.269673 5.258948 34 H 1.083534 2.130933 3.400386 3.888451 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857256 4.848334 3.905029 2.692916 37 H 7.302592 8.501468 9.180710 8.817294 7.695650 38 H 9.020698 10.120597 10.603205 10.099140 9.031840 39 H 11.085705 12.078605 12.394058 11.799306 10.821080 40 H 9.929210 10.633740 10.463082 9.594562 8.846515 41 H 7.523087 8.313475 8.235877 7.376945 6.508096 42 H 4.065660 5.020355 5.102613 4.185223 2.931017 43 H 4.462674 5.698481 6.162559 5.501761 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807089 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419170 6.334502 5.220157 4.265429 2.794416 29 C 6.476246 5.552764 4.974252 3.757488 2.422286 30 C 5.109654 4.168458 3.799152 2.478752 1.402557 31 C 8.799495 7.748786 6.624665 5.695298 4.224309 32 H 6.611446 7.815414 9.847623 10.014188 11.360382 33 H 4.654046 5.271174 6.595626 7.207315 8.651499 34 H 3.879034 4.603667 6.250465 6.590829 7.961126 35 H 6.020371 7.086610 9.181400 8.919321 9.958144 36 H 1.085207 2.089158 4.457922 3.867800 4.927836 37 H 4.835573 3.486787 1.081757 2.241120 2.944458 38 H 6.206897 4.845771 2.715190 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958291 6.195210 5.919932 4.625466 3.406385 41 H 4.481720 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884268 6.082661 5.894696 7.090492 43 H 2.764273 3.470888 5.186823 5.365385 6.680041 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429893 2.452390 3.716967 32 H 12.492288 13.744736 13.969749 12.973696 11.643791 33 H 9.496657 10.848655 11.411922 10.726926 9.359055 34 H 8.963653 10.245827 10.627440 9.804452 8.458995 35 H 11.203633 12.232583 12.149281 11.015989 9.868420 36 H 6.254930 7.328237 7.317987 6.226442 4.926355 37 H 2.887013 4.220742 5.270102 5.310307 4.321356 38 H 1.084418 2.129142 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291637 9.443208 9.555961 8.539673 7.252185 43 H 7.685562 8.936898 9.298515 8.492768 7.167841 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830304 4.165823 0.000000 34 H 12.014277 5.238741 3.876453 0.000000 35 H 13.358006 6.163867 7.358647 4.263467 0.000000 36 H 8.635855 6.801140 5.435131 4.512535 5.832783 37 H 6.601864 10.683920 7.201686 6.999945 10.110657 38 H 4.578029 12.488240 9.222485 8.875690 11.479624 39 H 2.673873 14.626050 11.561745 11.056356 13.198324 40 H 2.675617 13.320585 11.359759 10.323189 11.138691 41 H 4.594959 10.902191 8.938114 7.912105 9.009877 42 H 10.879790 4.589837 3.830849 4.538326 6.140695 43 H 10.673380 5.132858 2.757831 4.520974 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610160 2.214334 0.000000 39 H 8.328857 4.661462 2.450467 0.000000 40 H 6.550771 6.335724 4.962030 4.307555 0.000000 41 H 4.118737 4.806702 4.304431 4.960358 2.477848 42 H 2.674341 7.055739 8.462772 10.374444 8.879952 43 H 3.312452 6.014264 7.645566 9.756594 9.027438 41 42 43 41 H 0.000000 42 H 6.517011 0.000000 43 H 6.661111 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6047671306 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3406 2702. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3030. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3302 3195. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000474 -0.000000016 -0.000000018 2 9 -0.000001411 0.000000959 0.000000566 3 9 0.000000297 -0.000000069 0.000000017 4 8 -0.000000978 -0.000000034 -0.000000204 5 1 -0.000000978 0.000000210 0.000000000 6 7 -0.000001708 -0.000000621 -0.000000837 7 7 -0.000000932 -0.000000563 -0.000000639 8 7 -0.000000934 -0.000000582 -0.000000706 9 7 0.000000493 -0.000000111 0.000000094 10 7 0.000002674 0.000000186 0.000000615 11 6 -0.000001390 -0.000000590 -0.000000725 12 6 -0.000001477 -0.000000580 -0.000000731 13 6 -0.000000524 -0.000000545 -0.000000508 14 6 -0.000000538 -0.000000122 -0.000000184 15 6 -0.000000461 0.000000061 0.000000160 16 6 -0.000000931 0.000000479 0.000000234 17 6 -0.000000999 0.000000684 0.000000469 18 6 -0.000000672 0.000000575 0.000000441 19 6 -0.000000130 0.000000932 0.000000385 20 6 -0.000000182 -0.000000036 0.000000094 21 6 -0.000000073 -0.000000119 0.000000021 22 6 0.000000050 -0.000000004 -0.000000064 23 6 0.000000027 0.000000010 -0.000000117 24 6 0.000000484 0.000000093 0.000000017 25 6 0.000000947 0.000000043 0.000000198 26 6 0.000000956 0.000000052 0.000000151 27 6 0.000001388 0.000000031 0.000000314 28 6 0.000001854 0.000000088 0.000000380 29 6 0.000001855 0.000000170 0.000000378 30 6 0.000001412 0.000000047 0.000000291 31 6 0.000002262 0.000000205 0.000000653 32 1 -0.000001491 -0.000000607 -0.000000776 33 1 -0.000001565 -0.000000591 -0.000000778 34 1 -0.000001290 0.000000486 0.000000189 35 1 -0.000000620 0.000000988 0.000000703 36 1 0.000000310 -0.000000137 -0.000000039 37 1 -0.000000104 0.000000036 -0.000000040 38 1 0.000000591 0.000000029 0.000000123 39 1 0.000001375 0.000000082 0.000000320 40 1 0.000002197 0.000000160 0.000000524 41 1 0.000001401 0.000000080 0.000000337 42 1 -0.000000187 -0.000000634 -0.000000574 43 1 -0.000000524 -0.000000724 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002674 RMS 0.000000758 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 0.000000044 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 34 DE= 1.18D-10 DEPred=-4.23D-12 R=-2.79D+01 Trust test=-2.79D+01 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00342 0.00480 0.00660 0.01061 Eigenvalues --- 0.01158 0.01473 0.01517 0.01702 0.01786 Eigenvalues --- 0.01809 0.01823 0.01860 0.02033 0.02064 Eigenvalues --- 0.02067 0.02124 0.02128 0.02132 0.02167 Eigenvalues --- 0.02171 0.02174 0.02201 0.02207 0.02214 Eigenvalues --- 0.02293 0.02372 0.02411 0.02476 0.02496 Eigenvalues --- 0.02527 0.03954 0.04374 0.04834 0.05029 Eigenvalues --- 0.05489 0.06293 0.06679 0.07169 0.07350 Eigenvalues --- 0.07605 0.08462 0.09386 0.11462 0.12743 Eigenvalues --- 0.14861 0.15623 0.15842 0.15936 0.15954 Eigenvalues --- 0.15997 0.16006 0.16008 0.16015 0.16102 Eigenvalues --- 0.16185 0.16342 0.18713 0.20913 0.22027 Eigenvalues --- 0.22418 0.22969 0.23148 0.23487 0.23746 Eigenvalues --- 0.23931 0.24019 0.24224 0.24730 0.24988 Eigenvalues --- 0.25130 0.25238 0.25439 0.25799 0.26237 Eigenvalues --- 0.27433 0.28256 0.31587 0.33197 0.34264 Eigenvalues --- 0.34393 0.34713 0.34978 0.35228 0.35320 Eigenvalues --- 0.35356 0.35382 0.35445 0.35546 0.35757 Eigenvalues --- 0.35842 0.35948 0.36214 0.36648 0.39588 Eigenvalues --- 0.39828 0.40533 0.41140 0.41724 0.42382 Eigenvalues --- 0.42953 0.43586 0.44773 0.45531 0.45582 Eigenvalues --- 0.46527 0.46649 0.46708 0.47215 0.48537 Eigenvalues --- 0.49040 0.50258 0.51408 0.51879 0.52161 Eigenvalues --- 0.53423 0.53860 0.54258 0.55627 0.57215 Eigenvalues --- 0.59768 0.65963 1.26279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.97988156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32735 0.67265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 -0.00000 0.00000 -0.00000 3.34947 R2 3.18046 -0.00000 -0.00000 0.00000 0.00000 3.18046 R3 2.54885 0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 -0.00000 0.00000 -0.00000 1.82751 R6 2.66092 -0.00000 -0.00000 0.00000 -0.00000 2.66092 R7 2.56884 0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 -0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 -0.00000 0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 -0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 -0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 -0.00000 0.00000 2.63849 R25 2.62167 0.00000 -0.00000 0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 0.00000 -0.00000 0.00000 2.63857 R28 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R29 2.06027 0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 -0.00000 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1.78766 A4 1.78568 -0.00000 -0.00000 0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 -0.00000 0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 -0.00000 0.00000 0.00000 2.25391 A8 1.95787 -0.00000 0.00000 -0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 -0.00000 0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 -0.00000 -0.00000 0.00000 0.00000 2.12130 A12 1.92544 -0.00000 -0.00000 0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 -0.00000 0.00000 0.00000 1.90752 A18 1.92154 0.00000 0.00000 -0.00000 0.00000 1.92154 A19 1.88471 0.00000 0.00000 -0.00000 0.00000 1.88471 A20 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 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0.00000 0.00000 -3.12981 D41 2.00260 0.00000 0.00000 0.00000 0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 0.00000 0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 0.00000 0.00000 -2.18309 D44 1.01229 -0.00000 0.00000 0.00000 0.00000 1.01229 D45 0.11203 -0.00000 -0.00000 0.00000 -0.00000 0.11203 D46 -3.02588 -0.00000 -0.00000 0.00000 -0.00000 -3.02588 D47 -1.93160 -0.00000 -0.00000 -0.00000 -0.00000 -1.93161 D48 1.21368 -0.00000 -0.00000 0.00000 -0.00000 1.21367 D49 2.25254 -0.00000 -0.00000 -0.00000 -0.00000 2.25254 D50 -0.88536 -0.00000 -0.00000 0.00000 -0.00000 -0.88536 D51 -3.11150 -0.00000 -0.00000 0.00000 -0.00000 -3.11150 D52 -0.02701 -0.00000 -0.00000 0.00000 -0.00000 -0.02701 D53 -0.02153 -0.00000 0.00000 0.00000 0.00000 -0.02153 D54 3.06296 0.00000 0.00000 -0.00000 0.00000 3.06296 D55 0.05263 -0.00000 0.00000 0.00000 0.00000 0.05263 D56 -3.12650 0.00000 0.00000 -0.00000 0.00000 -3.12650 D57 -3.03616 -0.00000 -0.00000 0.00000 0.00000 -3.03616 D58 0.06789 0.00000 0.00000 0.00000 0.00000 0.06789 D59 3.13898 -0.00000 -0.00000 0.00000 -0.00000 3.13898 D60 -0.05195 0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 -0.00000 0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 -0.00000 0.00000 0.00000 0.08200 D66 -3.00880 -0.00000 -0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 0.00000 0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12301 -0.00000 0.00000 0.00000 0.00000 -3.12301 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 0.00000 -0.00000 0.00354 D76 3.13518 0.00000 -0.00000 -0.00000 -0.00000 3.13518 D77 -3.13072 -0.00000 -0.00000 0.00000 -0.00000 -3.13072 D78 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D79 -3.08413 -0.00000 -0.00001 -0.00000 -0.00001 -3.08414 D80 0.05776 -0.00000 -0.00001 0.00000 -0.00001 0.05775 D81 0.06797 -0.00000 -0.00001 -0.00000 -0.00001 0.06796 D82 -3.07332 -0.00000 -0.00001 0.00000 -0.00001 -3.07333 D83 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13888 D84 0.00763 -0.00000 -0.00000 -0.00000 -0.00000 0.00763 D85 0.00241 0.00000 -0.00000 -0.00000 -0.00000 0.00241 D86 -3.13426 -0.00000 -0.00000 -0.00000 -0.00000 -3.13427 D87 3.13911 0.00000 -0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 -0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D93 3.13598 0.00000 0.00000 0.00000 0.00000 3.13598 D94 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 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=-2.322850D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190256 5.354458 7.722087 2 9 0 -0.343998 7.429810 1.434589 3 9 0 2.934390 10.161152 4.812046 4 8 0 2.704679 5.928749 5.037161 5 1 0 1.758389 5.737553 4.980417 6 7 0 5.193133 6.071975 1.651759 7 7 0 4.919355 8.139117 2.531015 8 7 0 4.746128 7.191214 3.480007 9 7 0 1.870559 7.727013 8.747128 10 7 0 -0.083956 9.144906 15.957706 11 6 0 5.185178 7.417325 1.457175 12 6 0 4.908812 5.969085 2.937724 13 6 0 4.398248 7.547526 4.833179 14 6 0 2.893229 7.321127 5.129239 15 6 0 2.002715 8.103255 4.109082 16 6 0 1.188290 7.402137 3.213847 17 6 0 0.434977 8.117614 2.294450 18 6 0 0.419874 9.513702 2.277636 19 6 0 1.253713 10.206758 3.140467 20 6 0 2.035015 9.495770 4.012565 21 6 0 2.540016 7.843625 6.467129 22 6 0 2.190729 7.122123 7.591759 23 6 0 1.766251 5.502504 9.344084 24 6 0 1.638422 6.849375 9.728965 25 6 0 1.271639 7.319079 11.074099 26 6 0 1.088921 6.426559 12.139431 27 6 0 0.740250 6.891741 13.397834 28 6 0 0.569748 8.267096 13.607352 29 6 0 0.752260 9.169064 12.548978 30 6 0 1.100337 8.693406 11.295561 31 6 0 0.209363 8.751031 14.903703 32 1 0 5.387099 7.879732 0.500217 33 1 0 4.812942 5.058627 3.511161 34 1 0 1.162582 6.319544 3.176726 35 1 0 -0.287877 10.011862 1.614642 36 1 0 2.549574 8.921497 6.592726 37 1 0 1.620449 4.619414 9.951613 38 1 0 1.221053 5.359276 12.000114 39 1 0 0.600959 6.196385 14.218114 40 1 0 0.620207 10.232777 12.714055 41 1 0 1.242691 9.382990 10.471265 42 1 0 4.653377 8.595528 4.974129 43 1 0 4.975022 6.932520 5.528061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089581 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793432 4.952387 4.244605 0.000000 5 H 2.801790 4.456081 4.580344 0.967079 0.000000 6 N 6.810358 5.705322 5.640097 4.204030 4.794713 7 N 6.492267 5.422929 3.637556 4.008901 4.664632 8 N 5.282176 5.490906 3.725218 2.861129 3.645675 9 N 2.604214 7.646295 4.747804 4.206348 4.261296 10 N 9.346922 14.626350 11.591760 11.720855 11.640668 11 C 7.243900 5.529236 4.883624 4.602721 5.194011 12 C 5.537006 5.655541 4.998484 3.044251 3.761830 13 C 4.246241 5.835509 2.995724 2.351643 3.204144 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543661 3.621257 2.365822 2.466284 2.532876 16 C 5.051845 2.348283 3.635280 2.791913 2.493314 17 C 6.338396 1.348791 4.094069 4.179131 3.824986 18 C 7.076412 2.374202 3.628390 5.068254 4.832798 19 C 6.738929 3.629620 2.370850 4.899399 4.859414 20 C 5.561935 4.071100 1.375055 3.771192 3.890688 21 C 2.809484 5.815087 2.875023 2.395552 2.693844 22 C 1.772463 6.665602 4.185156 2.866052 2.987149 23 C 1.683025 8.409980 6.603553 4.428534 4.370000 24 C 2.562588 8.547723 6.068236 4.898722 4.878448 25 C 3.992440 9.774595 7.074986 6.358556 6.314358 26 C 4.677101 10.846816 8.428732 7.300735 7.223185 27 C 6.056391 12.024324 9.445584 8.642175 8.556967 28 C 6.763568 12.235692 9.302494 9.136409 9.068378 29 C 6.318064 11.302940 8.099757 8.410646 8.370823 30 C 5.010610 10.045972 6.895940 7.027432 7.003652 31 C 8.187567 13.545068 10.547785 10.561275 10.485807 32 H 8.291695 5.824169 5.460084 5.620104 6.150500 33 H 4.969697 6.043897 5.590798 2.744187 3.456870 34 H 4.758971 2.556857 4.535584 2.447857 1.986705 35 H 8.070528 2.588931 4.541881 6.110715 5.812517 36 H 3.758767 6.099531 2.203554 3.376445 3.655546 37 H 2.415731 9.181344 7.671535 5.200168 5.097260 38 H 4.386445 10.879652 8.812597 7.142000 7.050389 39 H 6.740406 12.877608 10.470835 9.422694 9.321224 40 H 7.154215 11.662447 8.234217 9.044577 9.017298 41 H 4.968393 9.380513 5.957696 6.602929 6.610943 42 H 4.911493 6.233859 2.330743 3.303499 4.068048 43 H 3.880585 6.730214 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007678 6.935780 6.024827 0.000000 10 N 15.554764 14.363870 13.521818 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014114 15.524616 12 C 1.321034 2.207841 1.346899 6.787523 14.301520 13 C 3.595904 2.433411 1.441892 4.662663 12.099457 14 C 4.352334 3.394858 2.483964 3.781497 11.377411 15 C 4.510355 3.316380 2.958694 4.655158 12.075973 16 C 4.499802 3.863968 3.574009 5.584642 12.925238 17 C 5.218979 4.490665 4.566157 6.621972 13.711644 18 C 5.917872 4.711583 5.055307 6.866664 13.694311 19 C 5.901840 4.252471 4.626636 6.161516 12.930525 20 C 5.222019 3.514956 3.597879 5.056841 12.136702 21 C 5.776293 4.608857 3.770340 2.379111 9.932251 22 C 6.738015 5.838733 4.841626 1.342862 8.902522 23 C 8.440360 7.956865 6.791082 2.305574 7.773696 24 C 8.858983 8.014889 6.987429 1.337213 6.858080 25 C 10.281725 9.325373 8.352164 2.437193 5.387104 26 C 11.267722 10.484595 9.431091 3.716162 4.831590 27 C 12.588506 11.709339 10.700469 4.858431 3.508419 28 C 13.005017 11.900450 11.007397 5.060196 2.592689 29 C 12.168102 10.898856 10.104905 4.217128 3.509881 30 C 10.799342 9.576502 8.753928 2.832255 4.831355 31 C 14.409349 13.252995 12.390161 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572157 13.985483 34 H 4.316499 4.223877 3.700486 5.788918 13.148763 35 H 6.750227 5.609116 6.064392 7.794340 14.370688 36 H 6.286600 4.767125 4.184227 2.555250 9.730788 37 H 9.152135 8.850783 7.633197 3.342231 7.710916 38 H 11.107377 10.538918 9.400765 4.075532 5.629971 39 H 13.379717 12.609958 11.553313 5.821202 3.491284 40 H 12.672739 11.249906 10.561343 4.855795 3.492933 41 H 10.215307 8.838136 8.121308 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768009 11.974268 43 H 3.976661 3.231294 2.076978 4.542168 11.801075 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270066 1.550481 0.000000 15 C 4.198950 3.791063 2.563538 1.563797 0.000000 16 C 4.365918 3.996519 3.598222 2.565561 1.398677 17 C 4.873997 5.004515 4.741061 3.835808 2.398103 18 C 5.270301 5.757655 5.120948 4.365376 2.801596 19 C 5.105960 5.599886 4.452515 3.869120 2.433915 20 C 4.557793 4.674558 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492086 1.479092 2.432383 22 C 6.832788 5.511580 3.558633 2.568484 3.623121 23 C 8.806755 7.150862 5.608724 4.726773 5.850219 24 C 9.018013 7.588894 5.663283 4.791093 5.769576 25 C 10.383192 9.013995 6.984050 6.162055 7.047047 26 C 11.483533 9.973578 8.098737 7.293735 8.254262 27 C 12.751979 11.297881 9.336184 8.555078 9.452116 28 C 13.025019 11.745182 9.600068 8.841483 9.607152 29 C 12.072591 10.949566 8.686551 7.940475 8.598339 30 C 10.728846 9.580180 7.345178 6.566669 7.266914 31 C 14.399536 13.153277 10.973178 10.236597 10.961732 32 H 1.081832 3.133811 4.456764 5.287652 4.952567 33 H 3.149742 1.080257 2.848565 3.379701 4.186245 34 H 4.510350 3.770170 3.836836 2.794748 2.180994 35 H 6.058940 6.715666 6.196103 5.450861 3.887393 36 H 5.965135 5.257545 2.898517 2.195696 2.671529 37 H 9.627620 7.863179 6.518311 5.672258 6.813108 38 H 11.450040 9.802977 8.139286 7.338526 8.390996 39 H 13.614232 12.077104 10.213814 9.440720 10.382370 40 H 12.469285 11.495558 9.142887 8.436455 8.971720 41 H 10.032989 9.047067 6.716731 5.959261 6.533968 42 H 3.746991 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764496 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806344 2.398040 1.385674 0.000000 20 C 2.395453 2.722380 2.370439 1.369851 0.000000 21 C 3.550481 4.681614 4.983574 4.278510 3.001582 22 C 4.499933 5.668787 6.090605 5.496086 4.297566 23 C 6.443791 7.635995 8.236329 7.802407 6.666596 24 C 6.554000 7.637324 8.006610 7.404615 6.311729 25 C 7.861132 8.855501 9.106022 8.442839 7.428728 26 C 8.979291 10.010542 10.355341 9.762090 8.738485 27 C 10.206607 11.175021 11.429616 10.791967 9.825511 28 C 10.447760 11.314692 11.399077 10.667042 9.783486 29 C 9.510879 10.313174 10.282496 9.478837 8.638435 30 C 8.184693 9.044016 9.080687 8.295740 7.386436 31 C 11.808071 12.627168 12.650832 11.898887 11.068177 32 H 5.022139 5.272511 5.522897 5.428706 5.117091 33 H 4.326492 5.477624 6.377172 6.269672 5.258947 34 H 1.083534 2.130933 3.400386 3.888451 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857255 4.848333 3.905028 2.692916 37 H 7.302588 8.501464 9.180706 8.817291 7.695649 38 H 9.020690 10.120586 10.603194 10.099134 9.031837 39 H 11.085697 12.078594 12.394047 11.799298 10.821077 40 H 9.929209 10.633738 10.463080 9.594560 8.846513 41 H 7.523088 8.313476 8.235877 7.376945 6.508096 42 H 4.065661 5.020356 5.102613 4.185223 2.931017 43 H 4.462674 5.698482 6.162559 5.501761 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788988 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807089 3.606967 2.556861 1.471237 0.000000 26 C 6.024016 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419170 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109654 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815415 9.847625 10.014190 11.360383 33 H 4.654047 5.271176 6.595630 7.207318 8.651503 34 H 3.879033 4.603665 6.250461 6.590825 7.961122 35 H 6.020370 7.086607 9.181395 8.919315 9.958137 36 H 1.085207 2.089159 4.457923 3.867801 4.927836 37 H 4.835573 3.486787 1.081757 2.241120 2.944458 38 H 6.206898 4.845772 2.715190 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481719 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884269 6.082663 5.894698 7.090494 43 H 2.764274 3.470891 5.186827 5.365389 6.680045 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429893 2.452390 3.716967 32 H 12.492291 13.744739 13.969750 12.973694 11.643789 33 H 9.496663 10.848660 11.411926 10.726927 9.359056 34 H 8.963646 10.245820 10.627435 9.804450 8.458993 35 H 11.203622 12.232572 12.149272 11.015984 9.868416 36 H 6.254931 7.328237 7.317987 6.226441 4.926354 37 H 2.887013 4.220742 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291642 9.443213 9.555963 8.539672 7.252184 43 H 7.685570 8.936906 9.298520 8.492769 7.167842 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830308 4.165823 0.000000 34 H 12.014272 5.238743 3.876453 0.000000 35 H 13.357997 6.163868 7.358647 4.263467 0.000000 36 H 8.635854 6.801139 5.435131 4.512534 5.832782 37 H 6.601865 10.683923 7.201690 6.999941 10.110652 38 H 4.578029 12.488245 9.222493 8.875681 11.479611 39 H 2.673873 14.626055 11.561753 11.056348 13.198310 40 H 2.675617 13.320582 11.359758 10.323188 11.138688 41 H 4.594959 10.902187 8.938112 7.912106 9.009877 42 H 10.879792 4.589836 3.830849 4.538327 6.140696 43 H 10.673385 5.132858 2.757831 4.520975 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610162 2.214333 0.000000 39 H 8.328858 4.661462 2.450467 0.000000 40 H 6.550769 6.335725 4.962030 4.307555 0.000000 41 H 4.118735 4.806703 4.304431 4.960358 2.477848 42 H 2.674341 7.055741 8.462780 10.374451 8.879949 43 H 3.312452 6.014268 7.645577 9.756604 9.027437 41 42 43 41 H 0.000000 42 H 6.517007 0.000000 43 H 6.661108 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149177 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048373670 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 3.55D-15 for 3383. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2719 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3383. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3206 994. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 2 cycles NFock= 2 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 -0.000000446 -0.000000037 -0.000000115 2 9 -0.000001412 0.000000968 0.000000579 3 9 0.000000266 -0.000000110 -0.000000020 4 8 -0.000000934 -0.000000027 -0.000000213 5 1 -0.000001016 0.000000210 0.000000005 6 7 -0.000001713 -0.000000620 -0.000000874 7 7 -0.000000922 -0.000000604 -0.000000603 8 7 -0.000000950 -0.000000555 -0.000000707 9 7 0.000000469 0.000000007 0.000000156 10 7 0.000002686 0.000000168 0.000000566 11 6 -0.000001383 -0.000000590 -0.000000745 12 6 -0.000001464 -0.000000553 -0.000000692 13 6 -0.000000517 -0.000000547 -0.000000557 14 6 -0.000000500 -0.000000174 -0.000000261 15 6 -0.000000505 0.000000221 0.000000117 16 6 -0.000000957 0.000000405 0.000000224 17 6 -0.000000965 0.000000813 0.000000456 18 6 -0.000000526 0.000000873 0.000000580 19 6 -0.000000161 0.000000196 0.000000373 20 6 -0.000000277 0.000000301 0.000000011 21 6 -0.000000032 -0.000000064 -0.000000071 22 6 0.000000031 -0.000000113 -0.000000027 23 6 -0.000000004 0.000000008 -0.000000007 24 6 0.000000483 0.000000019 0.000000084 25 6 0.000000940 0.000000052 0.000000207 26 6 0.000000968 0.000000063 0.000000126 27 6 0.000001420 -0.000000118 0.000000280 28 6 0.000001881 0.000000051 0.000000282 29 6 0.000001868 0.000000256 0.000000259 30 6 0.000001414 0.000000014 0.000000261 31 6 0.000002185 0.000000314 0.000000940 32 1 -0.000001488 -0.000000609 -0.000000779 33 1 -0.000001564 -0.000000600 -0.000000778 34 1 -0.000001286 0.000000474 0.000000185 35 1 -0.000000604 0.000000950 0.000000720 36 1 0.000000303 -0.000000075 -0.000000027 37 1 -0.000000109 0.000000011 -0.000000025 38 1 0.000000610 0.000000032 0.000000132 39 1 0.000001391 0.000000083 0.000000357 40 1 0.000002167 0.000000184 0.000000543 41 1 0.000001377 0.000000083 0.000000336 42 1 -0.000000194 -0.000000622 -0.000000561 43 1 -0.000000530 -0.000000737 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002686 RMS 0.000000757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000039 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 DE= -1.00D-10 DEPred=-2.32D-12 R= 4.31D+01 Trust test= 4.31D+01 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00047 0.00312 0.00486 0.00610 0.01056 Eigenvalues --- 0.01142 0.01470 0.01516 0.01702 0.01786 Eigenvalues --- 0.01793 0.01816 0.01867 0.02040 0.02064 Eigenvalues --- 0.02069 0.02106 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02180 0.02201 0.02208 0.02222 Eigenvalues --- 0.02294 0.02369 0.02411 0.02472 0.02494 Eigenvalues --- 0.02529 0.03974 0.04385 0.04830 0.05017 Eigenvalues --- 0.05489 0.06187 0.06673 0.07051 0.07343 Eigenvalues --- 0.07587 0.08463 0.09361 0.11091 0.12729 Eigenvalues --- 0.14874 0.15642 0.15796 0.15933 0.15952 Eigenvalues --- 0.15997 0.16006 0.16009 0.16014 0.16103 Eigenvalues --- 0.16181 0.16311 0.18717 0.20759 0.22025 Eigenvalues --- 0.22422 0.22947 0.23111 0.23506 0.23751 Eigenvalues --- 0.23917 0.24024 0.24229 0.24719 0.24997 Eigenvalues --- 0.25136 0.25237 0.25453 0.25801 0.26269 Eigenvalues --- 0.27422 0.28253 0.31550 0.33178 0.34213 Eigenvalues --- 0.34395 0.34712 0.34977 0.35229 0.35321 Eigenvalues --- 0.35353 0.35379 0.35444 0.35547 0.35764 Eigenvalues --- 0.35841 0.35945 0.36264 0.36688 0.39590 Eigenvalues --- 0.39800 0.40650 0.41208 0.41726 0.42383 Eigenvalues --- 0.42936 0.43543 0.44733 0.45515 0.45571 Eigenvalues --- 0.46523 0.46653 0.46693 0.47230 0.48543 Eigenvalues --- 0.49059 0.50340 0.51420 0.51932 0.52169 Eigenvalues --- 0.53353 0.53891 0.54262 0.55567 0.57205 Eigenvalues --- 0.59735 0.65946 1.26305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.00830285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62266 0.37734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18046 -0.00000 -0.00000 -0.00000 -0.00000 3.18046 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 -0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 -0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 -0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 -0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 -0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 -0.00000 -0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 -0.00000 -0.00000 0.00000 0.00000 2.63857 R28 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R29 2.06027 -0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 0.00000 -0.00000 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1.78568 0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 -0.00000 0.00000 0.00000 1.91556 A6 2.11322 0.00000 0.00000 -0.00000 0.00000 2.11322 A7 2.25391 -0.00000 -0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 -0.00000 -0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 0.00000 -0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 -0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 0.00000 1.92544 A13 2.21616 -0.00000 -0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 -0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 -0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 -0.00000 0.00000 0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 -0.00000 0.00000 0.00000 1.83577 A22 1.95590 0.00000 0.00000 0.00000 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0.00000 0.00000 2.10963 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08931 -0.00000 -0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.09503 -0.00000 -0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A65 2.09241 0.00000 -0.00000 0.00000 0.00000 2.09241 A66 2.09358 0.00000 -0.00000 0.00000 -0.00000 2.09358 A67 2.08834 -0.00000 -0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 -0.00000 -0.00000 -0.00000 -0.00000 2.09447 A69 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A71 2.07967 0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 -0.00000 0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 -0.00000 0.00000 -0.00000 0.00000 3.14192 A74 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D1 -0.00681 -0.00000 -0.00000 -0.00000 -0.00000 -0.00681 D2 3.08055 -0.00000 -0.00000 -0.00000 -0.00000 3.08055 D3 0.00182 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00409 D95 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 -0.00000 0.00000 3.14098 D97 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 0.00000 0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.262546D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190253 5.354459 7.722086 2 9 0 -0.343994 7.429811 1.434583 3 9 0 2.934388 10.161152 4.812046 4 8 0 2.704676 5.928750 5.037161 5 1 0 1.758386 5.737554 4.980415 6 7 0 5.193134 6.071974 1.651761 7 7 0 4.919356 8.139116 2.531017 8 7 0 4.746128 7.191213 3.480009 9 7 0 1.870557 7.727013 8.747128 10 7 0 -0.083951 9.144904 15.957708 11 6 0 5.185180 7.417324 1.457177 12 6 0 4.908811 5.969084 2.937726 13 6 0 4.398246 7.547526 4.833180 14 6 0 2.893227 7.321127 5.129239 15 6 0 2.002714 8.103255 4.109081 16 6 0 1.188291 7.402137 3.213845 17 6 0 0.434979 8.117615 2.294446 18 6 0 0.419877 9.513702 2.277632 19 6 0 1.253714 10.206759 3.140465 20 6 0 2.035015 9.495771 4.012563 21 6 0 2.540013 7.843626 6.467129 22 6 0 2.190726 7.122124 7.591758 23 6 0 1.766250 5.502505 9.344083 24 6 0 1.638421 6.849375 9.728965 25 6 0 1.271639 7.319079 11.074099 26 6 0 1.088926 6.426559 12.139432 27 6 0 0.740255 6.891741 13.397836 28 6 0 0.569750 8.267095 13.607354 29 6 0 0.752258 9.169063 12.548979 30 6 0 1.100333 8.693406 11.295561 31 6 0 0.209366 8.751030 14.903705 32 1 0 5.387102 7.879731 0.500220 33 1 0 4.812940 5.058626 3.511164 34 1 0 1.162583 6.319545 3.176723 35 1 0 -0.287873 10.011863 1.614637 36 1 0 2.549571 8.921498 6.592726 37 1 0 1.620448 4.619414 9.951613 38 1 0 1.221061 5.359276 12.000116 39 1 0 0.600969 6.196384 14.218116 40 1 0 0.620201 10.232776 12.714055 41 1 0 1.242684 9.382990 10.471264 42 1 0 4.653375 8.595528 4.974130 43 1 0 4.975019 6.932520 5.528063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089583 0.000000 3 F 5.668012 5.441992 0.000000 4 O 2.793432 4.952387 4.244605 0.000000 5 H 2.801790 4.456081 4.580343 0.967079 0.000000 6 N 6.810357 5.705319 5.640098 4.204030 4.794713 7 N 6.492266 5.422927 3.637557 4.008901 4.664632 8 N 5.282175 5.490905 3.725219 2.861129 3.645675 9 N 2.604214 7.646298 4.747803 4.206347 4.261297 10 N 9.346922 14.626357 11.591760 11.720855 11.640670 11 C 7.243899 5.529234 4.883626 4.602721 5.194011 12 C 5.537005 5.655539 4.998485 3.044251 3.761830 13 C 4.246240 5.835508 2.995725 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543661 3.621257 2.365822 2.466284 2.532876 16 C 5.051847 2.348284 3.635280 2.791913 2.493314 17 C 6.338398 1.348791 4.094069 4.179131 3.824987 18 C 7.076413 2.374202 3.628390 5.068254 4.832798 19 C 6.738930 3.629621 2.370850 4.899399 4.859414 20 C 5.561935 4.071100 1.375056 3.771191 3.890688 21 C 2.809484 5.815088 2.875023 2.395552 2.693844 22 C 1.772463 6.665604 4.185155 2.866052 2.987150 23 C 1.683024 8.409984 6.603552 4.428533 4.370001 24 C 2.562588 8.547728 6.068235 4.898722 4.878449 25 C 3.992440 9.774600 7.074985 6.358556 6.314359 26 C 4.677100 10.846823 8.428730 7.300734 7.223187 27 C 6.056390 12.024331 9.445583 8.642175 8.556968 28 C 6.763568 12.235698 9.302494 9.136409 9.068379 29 C 6.318064 11.302945 8.099756 8.410646 8.370824 30 C 5.010610 10.045976 6.895940 7.027432 7.003653 31 C 8.187567 13.545076 10.547785 10.561275 10.485808 32 H 8.291694 5.824167 5.460085 5.620104 6.150500 33 H 4.969695 6.043895 5.590798 2.744187 3.456870 34 H 4.758973 2.556857 4.535584 2.447856 1.986706 35 H 8.070530 2.588931 4.541881 6.110715 5.812517 36 H 3.758767 6.099532 2.203553 3.376445 3.655546 37 H 2.415731 9.181348 7.671534 5.200167 5.097260 38 H 4.386444 10.879659 8.812596 7.141999 7.050390 39 H 6.740406 12.877617 10.470834 9.422693 9.321226 40 H 7.154215 11.662452 8.234217 9.044577 9.017298 41 H 4.968393 9.380515 5.957696 6.602929 6.610943 42 H 4.911492 6.233858 2.330743 3.303499 4.068048 43 H 3.880584 6.730214 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007677 6.935780 6.024826 0.000000 10 N 15.554763 14.363869 13.521817 7.604143 0.000000 11 C 1.359372 1.320901 2.082244 8.014113 15.524615 12 C 1.321034 2.207841 1.346899 6.787521 14.301519 13 C 3.595904 2.433411 1.441892 4.662661 12.099456 14 C 4.352334 3.394858 2.483964 3.781497 11.377412 15 C 4.510355 3.316379 2.958694 4.655159 12.075975 16 C 4.499800 3.863966 3.574008 5.584645 12.925242 17 C 5.218977 4.490664 4.566156 6.621975 13.711650 18 C 5.917871 4.711582 5.055306 6.866667 13.694318 19 C 5.901840 4.252471 4.626636 6.161518 12.930530 20 C 5.222019 3.514956 3.597879 5.056842 12.136705 21 C 5.776293 4.608857 3.770340 2.379111 9.932251 22 C 6.738014 5.838733 4.841625 1.342862 8.902523 23 C 8.440358 7.956863 6.791080 2.305574 7.773696 24 C 8.858982 8.014887 6.987427 1.337213 6.858080 25 C 10.281724 9.325372 8.352163 2.437193 5.387105 26 C 11.267719 10.484593 9.431088 3.716162 4.831591 27 C 12.588503 11.709337 10.700466 4.858431 3.508420 28 C 13.005015 11.900449 11.007396 5.060196 2.592690 29 C 12.168101 10.898856 10.104905 4.217128 3.509881 30 C 10.799342 9.576502 8.753927 2.832255 4.831356 31 C 14.409348 13.252994 12.390160 6.458453 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572156 13.985481 34 H 4.316497 4.223876 3.700484 5.788921 13.148767 35 H 6.750225 5.609115 6.064391 7.794343 14.370696 36 H 6.286600 4.767125 4.184227 2.555250 9.730788 37 H 9.152133 8.850782 7.633195 3.342231 7.710915 38 H 11.107373 10.538915 9.400761 4.075531 5.629971 39 H 13.379713 12.609955 11.553310 5.821202 3.491284 40 H 12.672740 11.249907 10.561343 4.855795 3.492933 41 H 10.215308 8.838137 8.121308 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768008 11.974266 43 H 3.976661 3.231294 2.076978 4.542166 11.801072 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270066 1.550481 0.000000 15 C 4.198950 3.791063 2.563538 1.563796 0.000000 16 C 4.365917 3.996517 3.598221 2.565561 1.398677 17 C 4.873995 5.004514 4.741060 3.835808 2.398103 18 C 5.270300 5.757654 5.120947 4.365376 2.801596 19 C 5.105960 5.599886 4.452515 3.869120 2.433916 20 C 4.557793 4.674558 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432383 22 C 6.832787 5.511579 3.558632 2.568484 3.623122 23 C 8.806753 7.150860 5.608722 4.726772 5.850220 24 C 9.018012 7.588892 5.663281 4.791092 5.769577 25 C 10.383190 9.013993 6.984048 6.162055 7.047048 26 C 11.483531 9.973575 8.098733 7.293735 8.254263 27 C 12.751977 11.297878 9.336181 8.555078 9.452118 28 C 13.025018 11.745180 9.600067 8.841483 9.607154 29 C 12.072591 10.949565 8.686551 7.940476 8.598341 30 C 10.728846 9.580179 7.345177 6.566669 7.266916 31 C 14.399535 13.153275 10.973177 10.236597 10.961735 32 H 1.081832 3.133811 4.456764 5.287652 4.952567 33 H 3.149742 1.080257 2.848565 3.379701 4.186244 34 H 4.510349 3.770168 3.836835 2.794748 2.180994 35 H 6.058938 6.715664 6.196103 5.450860 3.887393 36 H 5.965135 5.257545 2.898517 2.195696 2.671529 37 H 9.627619 7.863176 6.518309 5.672258 6.813109 38 H 11.450037 9.802973 8.139282 7.338525 8.390997 39 H 13.614229 12.077101 10.213810 9.440719 10.382372 40 H 12.469286 11.495558 9.142887 8.436455 8.971721 41 H 10.032990 9.047068 6.716732 5.959262 6.533969 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105036 2.764496 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806344 2.398040 1.385674 0.000000 20 C 2.395452 2.722380 2.370439 1.369851 0.000000 21 C 3.550482 4.681615 4.983575 4.278511 3.001582 22 C 4.499934 5.668788 6.090607 5.496088 4.297567 23 C 6.443793 7.635998 8.236332 7.802408 6.666596 24 C 6.554003 7.637327 8.006613 7.404617 6.311730 25 C 7.861135 8.855505 9.106026 8.442841 7.428729 26 C 8.979295 10.010548 10.355346 9.762094 8.738486 27 C 10.206611 11.175027 11.429622 10.791971 9.825513 28 C 10.447764 11.314698 11.399083 10.667045 9.783488 29 C 9.510882 10.313178 10.282501 9.478840 8.638437 30 C 8.184696 9.044020 9.080691 8.295743 7.386438 31 C 11.808075 12.627174 12.650838 11.898892 11.068179 32 H 5.022137 5.272509 5.522896 5.428706 5.117092 33 H 4.326491 5.477623 6.377171 6.269672 5.258947 34 H 1.083534 2.130933 3.400386 3.888452 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857256 4.848334 3.905028 2.692916 37 H 7.302590 8.501467 9.180708 8.817292 7.695649 38 H 9.020694 10.120592 10.603200 10.099137 9.031838 39 H 11.085701 12.078600 12.394053 11.799302 10.821079 40 H 9.929211 10.633742 10.463084 9.594563 8.846515 41 H 7.523089 8.313478 8.235880 7.376946 6.508097 42 H 4.065660 5.020356 5.102613 4.185223 2.931017 43 H 4.462673 5.698481 6.162559 5.501761 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807089 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419170 6.334502 5.220158 4.265429 2.794416 29 C 6.476246 5.552764 4.974252 3.757488 2.422286 30 C 5.109654 4.168457 3.799152 2.478752 1.402557 31 C 8.799496 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815415 9.847624 10.014189 11.360383 33 H 4.654046 5.271175 6.595628 7.207316 8.651500 34 H 3.879034 4.603667 6.250464 6.590828 7.961125 35 H 6.020371 7.086609 9.181398 8.919319 9.958142 36 H 1.085207 2.089158 4.457922 3.867800 4.927836 37 H 4.835573 3.486787 1.081757 2.241120 2.944458 38 H 6.206897 4.845771 2.715190 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958291 6.195210 5.919933 4.625466 3.406385 41 H 4.481719 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884268 6.082661 5.894696 7.090492 43 H 2.764274 3.470889 5.186824 5.365386 6.680042 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452391 3.716968 32 H 12.492289 13.744737 13.969749 12.973694 11.643789 33 H 9.496660 10.848657 11.411923 10.726926 9.359055 34 H 8.963650 10.245824 10.627439 9.804453 8.458996 35 H 11.203629 12.232579 12.149279 11.015989 9.868421 36 H 6.254930 7.328237 7.317987 6.226441 4.926355 37 H 2.887013 4.220742 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412584 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291639 9.443210 9.555962 8.539671 7.252183 43 H 7.685565 8.936901 9.298517 8.492767 7.167840 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830306 4.165823 0.000000 34 H 12.014277 5.238742 3.876451 0.000000 35 H 13.358004 6.163866 7.358646 4.263467 0.000000 36 H 8.635855 6.801139 5.435131 4.512535 5.832783 37 H 6.601865 10.683921 7.201687 6.999943 10.110655 38 H 4.578029 12.488242 9.222489 8.875685 11.479617 39 H 2.673873 14.626052 11.561749 11.056353 13.198318 40 H 2.675617 13.320583 11.359758 10.323190 11.138693 41 H 4.594959 10.902189 8.938112 7.912107 9.009880 42 H 10.879791 4.589836 3.830849 4.538326 6.140695 43 H 10.673382 5.132858 2.757831 4.520974 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610161 2.214333 0.000000 39 H 8.328858 4.661462 2.450467 0.000000 40 H 6.550770 6.335725 4.962030 4.307555 0.000000 41 H 4.118736 4.806703 4.304431 4.960358 2.477848 42 H 2.674341 7.055739 8.462776 10.374447 8.879950 43 H 3.312452 6.014265 7.645571 9.756599 9.027436 41 42 43 41 H 0.000000 42 H 6.517008 0.000000 43 H 6.661108 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048267301 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2890 664. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1780. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2832 1265. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000466 -0.000000024 -0.000000034 2 9 -0.000001397 0.000000987 0.000000591 3 9 0.000000259 -0.000000074 -0.000000024 4 8 -0.000000961 -0.000000055 -0.000000216 5 1 -0.000000987 0.000000209 0.000000002 6 7 -0.000001734 -0.000000594 -0.000000825 7 7 -0.000000899 -0.000000580 -0.000000647 8 7 -0.000000968 -0.000000582 -0.000000651 9 7 0.000000505 -0.000000094 0.000000036 10 7 0.000002660 0.000000203 0.000000656 11 6 -0.000001389 -0.000000601 -0.000000762 12 6 -0.000001434 -0.000000593 -0.000000746 13 6 -0.000000530 -0.000000533 -0.000000529 14 6 -0.000000546 -0.000000101 -0.000000119 15 6 -0.000000498 0.000000073 0.000000101 16 6 -0.000000941 0.000000509 0.000000237 17 6 -0.000000998 0.000000644 0.000000462 18 6 -0.000000705 0.000000527 0.000000405 19 6 -0.000000141 0.000000987 0.000000369 20 6 -0.000000103 -0.000000059 0.000000182 21 6 -0.000000066 -0.000000119 -0.000000000 22 6 0.000000053 0.000000028 -0.000000077 23 6 0.000000017 -0.000000021 -0.000000084 24 6 0.000000489 0.000000065 0.000000034 25 6 0.000000946 0.000000043 0.000000210 26 6 0.000000937 0.000000056 0.000000229 27 6 0.000001368 0.000000198 0.000000344 28 6 0.000001824 0.000000138 0.000000476 29 6 0.000001826 0.000000059 0.000000519 30 6 0.000001389 0.000000099 0.000000349 31 6 0.000002357 0.000000080 0.000000324 32 1 -0.000001490 -0.000000607 -0.000000776 33 1 -0.000001565 -0.000000591 -0.000000779 34 1 -0.000001287 0.000000489 0.000000180 35 1 -0.000000610 0.000000999 0.000000712 36 1 0.000000310 -0.000000146 -0.000000039 37 1 -0.000000108 0.000000022 -0.000000026 38 1 0.000000600 0.000000009 0.000000117 39 1 0.000001390 0.000000089 0.000000290 40 1 0.000002197 0.000000131 0.000000503 41 1 0.000001398 0.000000088 0.000000314 42 1 -0.000000184 -0.000000629 -0.000000569 43 1 -0.000000521 -0.000000732 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002660 RMS 0.000000758 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 0.000000043 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 36 Trust test= 0.00D+00 RLast= 7.95D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00326 0.00480 0.00666 0.01054 Eigenvalues --- 0.01160 0.01475 0.01518 0.01702 0.01786 Eigenvalues --- 0.01808 0.01828 0.01861 0.02036 0.02064 Eigenvalues --- 0.02068 0.02118 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02174 0.02201 0.02207 0.02215 Eigenvalues --- 0.02293 0.02373 0.02410 0.02477 0.02496 Eigenvalues --- 0.02529 0.03976 0.04402 0.04826 0.05024 Eigenvalues --- 0.05486 0.06293 0.06679 0.07122 0.07350 Eigenvalues --- 0.07572 0.08462 0.09378 0.11453 0.12731 Eigenvalues --- 0.14809 0.15615 0.15841 0.15934 0.15957 Eigenvalues --- 0.15997 0.16006 0.16010 0.16016 0.16102 Eigenvalues --- 0.16178 0.16352 0.18701 0.20912 0.22026 Eigenvalues --- 0.22414 0.22972 0.23131 0.23485 0.23747 Eigenvalues --- 0.23925 0.24029 0.24225 0.24724 0.24989 Eigenvalues --- 0.25128 0.25230 0.25445 0.25799 0.26237 Eigenvalues --- 0.27434 0.28249 0.31544 0.33274 0.34284 Eigenvalues --- 0.34390 0.34715 0.34978 0.35229 0.35321 Eigenvalues --- 0.35356 0.35383 0.35444 0.35547 0.35757 Eigenvalues --- 0.35839 0.35959 0.36192 0.36649 0.39609 Eigenvalues --- 0.39859 0.40455 0.41191 0.41714 0.42381 Eigenvalues --- 0.43006 0.43596 0.44770 0.45524 0.45553 Eigenvalues --- 0.46520 0.46644 0.46706 0.47240 0.48522 Eigenvalues --- 0.49049 0.50157 0.51381 0.51831 0.52158 Eigenvalues --- 0.53409 0.53849 0.54270 0.55575 0.57218 Eigenvalues --- 0.59758 0.66032 1.26291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.40253460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53087 0.46913 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18046 -0.00000 0.00000 -0.00000 -0.00000 3.18046 R3 2.54885 0.00000 -0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 -0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 -0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 -0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 0.00000 -0.00000 0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92998 0.00000 -0.00000 0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 -0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 -0.00000 0.00000 0.00000 2.63857 R28 2.61854 0.00000 -0.00000 0.00000 0.00000 2.61854 R29 2.06027 0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 -0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 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A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 0.00000 0.00000 2.11322 A7 2.25391 0.00000 0.00000 -0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 -0.00000 0.00000 1.95787 A9 2.01043 -0.00000 -0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 -0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 -0.00000 -0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 -0.00000 0.00000 0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 -0.00000 -0.00000 0.00000 -0.00000 1.90752 A18 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 -0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 -0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 -0.00000 0.00000 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0.00000 0.00000 2.10963 A60 2.06867 0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A63 2.09503 0.00000 0.00000 -0.00000 0.00000 2.09503 A64 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A65 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 0.00000 0.00000 -0.00000 0.00000 2.09447 A69 2.10037 -0.00000 -0.00000 0.00000 -0.00000 2.10037 A70 2.10608 -0.00000 -0.00000 0.00000 -0.00000 2.10608 A71 2.07967 0.00000 -0.00000 0.00000 0.00000 2.07967 A72 2.09744 0.00000 0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 0.00000 -0.00000 0.00000 -0.00000 3.14192 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00681 0.00000 0.00000 -0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 0.00000 0.00000 3.08055 D3 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D4 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-0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 0.00000 -0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.325892D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190255 5.354459 7.722086 2 9 0 -0.343995 7.429810 1.434585 3 9 0 2.934389 10.161152 4.812046 4 8 0 2.704677 5.928749 5.037161 5 1 0 1.758387 5.737554 4.980416 6 7 0 5.193133 6.071975 1.651760 7 7 0 4.919356 8.139117 2.531016 8 7 0 4.746128 7.191213 3.480008 9 7 0 1.870558 7.727013 8.747128 10 7 0 -0.083953 9.144905 15.957707 11 6 0 5.185179 7.417324 1.457176 12 6 0 4.908811 5.969085 2.937725 13 6 0 4.398247 7.547526 4.833180 14 6 0 2.893228 7.321127 5.129239 15 6 0 2.002714 8.103255 4.109081 16 6 0 1.188291 7.402137 3.213846 17 6 0 0.434978 8.117614 2.294448 18 6 0 0.419875 9.513702 2.277634 19 6 0 1.253713 10.206759 3.140466 20 6 0 2.035015 9.495770 4.012564 21 6 0 2.540015 7.843625 6.467129 22 6 0 2.190727 7.122123 7.591758 23 6 0 1.766251 5.502505 9.344083 24 6 0 1.638422 6.849375 9.728965 25 6 0 1.271639 7.319079 11.074099 26 6 0 1.088924 6.426559 12.139432 27 6 0 0.740253 6.891741 13.397835 28 6 0 0.569749 8.267095 13.607353 29 6 0 0.752259 9.169063 12.548979 30 6 0 1.100335 8.693406 11.295561 31 6 0 0.209364 8.751030 14.903704 32 1 0 5.387100 7.879732 0.500219 33 1 0 4.812940 5.058626 3.511163 34 1 0 1.162582 6.319544 3.176724 35 1 0 -0.287875 10.011862 1.614639 36 1 0 2.549572 8.921498 6.592726 37 1 0 1.620449 4.619414 9.951613 38 1 0 1.221057 5.359276 12.000115 39 1 0 0.600964 6.196384 14.218115 40 1 0 0.620204 10.232777 12.714055 41 1 0 1.242687 9.382990 10.471265 42 1 0 4.653376 8.595528 4.974130 43 1 0 4.975020 6.932520 5.528063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089582 0.000000 3 F 5.668012 5.441992 0.000000 4 O 2.793432 4.952387 4.244605 0.000000 5 H 2.801791 4.456081 4.580343 0.967079 0.000000 6 N 6.810357 5.705320 5.640098 4.204030 4.794712 7 N 6.492266 5.422928 3.637557 4.008901 4.664631 8 N 5.282176 5.490905 3.725219 2.861129 3.645675 9 N 2.604214 7.646297 4.747803 4.206347 4.261297 10 N 9.346922 14.626354 11.591760 11.720855 11.640669 11 C 7.243900 5.529235 4.883626 4.602721 5.194011 12 C 5.537005 5.655539 4.998485 3.044251 3.761830 13 C 4.246240 5.835509 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543661 3.621257 2.365822 2.466284 2.532876 16 C 5.051846 2.348284 3.635280 2.791913 2.493314 17 C 6.338397 1.348791 4.094069 4.179131 3.824986 18 C 7.076412 2.374202 3.628390 5.068254 4.832798 19 C 6.738929 3.629621 2.370850 4.899399 4.859414 20 C 5.561934 4.071100 1.375056 3.771191 3.890688 21 C 2.809484 5.815088 2.875023 2.395552 2.693844 22 C 1.772463 6.665603 4.185155 2.866052 2.987150 23 C 1.683024 8.409982 6.603552 4.428533 4.370001 24 C 2.562588 8.547726 6.068235 4.898722 4.878449 25 C 3.992440 9.774598 7.074985 6.358556 6.314359 26 C 4.677100 10.846820 8.428730 7.300734 7.223186 27 C 6.056390 12.024328 9.445583 8.642175 8.556968 28 C 6.763568 12.235696 9.302494 9.136409 9.068379 29 C 6.318064 11.302943 8.099756 8.410646 8.370824 30 C 5.010610 10.045974 6.895940 7.027432 7.003653 31 C 8.187567 13.545073 10.547784 10.561275 10.485808 32 H 8.291694 5.824168 5.460085 5.620105 6.150500 33 H 4.969696 6.043895 5.590798 2.744187 3.456869 34 H 4.758972 2.556857 4.535584 2.447857 1.986705 35 H 8.070529 2.588931 4.541881 6.110715 5.812517 36 H 3.758767 6.099531 2.203553 3.376445 3.655546 37 H 2.415731 9.181346 7.671534 5.200167 5.097260 38 H 4.386444 10.879656 8.812596 7.141999 7.050390 39 H 6.740406 12.877613 10.470834 9.422693 9.321225 40 H 7.154215 11.662450 8.234217 9.044577 9.017298 41 H 4.968393 9.380514 5.957696 6.602929 6.610944 42 H 4.911493 6.233858 2.330743 3.303499 4.068048 43 H 3.880584 6.730214 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007677 6.935780 6.024826 0.000000 10 N 15.554763 14.363869 13.521818 7.604143 0.000000 11 C 1.359372 1.320901 2.082244 8.014113 15.524615 12 C 1.321034 2.207841 1.346899 6.787522 14.301519 13 C 3.595904 2.433411 1.441892 4.662662 12.099456 14 C 4.352333 3.394858 2.483964 3.781497 11.377411 15 C 4.510355 3.316380 2.958694 4.655158 12.075974 16 C 4.499801 3.863967 3.574008 5.584644 12.925240 17 C 5.218978 4.490665 4.566156 6.621974 13.711647 18 C 5.917871 4.711583 5.055306 6.866665 13.694315 19 C 5.901840 4.252471 4.626636 6.161517 12.930528 20 C 5.222019 3.514956 3.597879 5.056841 12.136704 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738014 5.838733 4.841625 1.342862 8.902523 23 C 8.440359 7.956864 6.791081 2.305574 7.773696 24 C 8.858982 8.014888 6.987428 1.337213 6.858080 25 C 10.281724 9.325372 8.352163 2.437193 5.387105 26 C 11.267720 10.484594 9.431089 3.716162 4.831591 27 C 12.588504 11.709338 10.700467 4.858431 3.508419 28 C 13.005016 11.900449 11.007396 5.060196 2.592690 29 C 12.168102 10.898856 10.104905 4.217128 3.509881 30 C 10.799342 9.576502 8.753927 2.832255 4.831356 31 C 14.409348 13.252995 12.390160 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572156 13.985482 34 H 4.316497 4.223876 3.700485 5.788920 13.148765 35 H 6.750225 5.609116 6.064392 7.794342 14.370692 36 H 6.286600 4.767125 4.184227 2.555250 9.730788 37 H 9.152134 8.850782 7.633196 3.342231 7.710915 38 H 11.107375 10.538916 9.400762 4.075531 5.629971 39 H 13.379715 12.609956 11.553311 5.821202 3.491284 40 H 12.672739 11.249907 10.561343 4.855795 3.492933 41 H 10.215307 8.838137 8.121308 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768008 11.974267 43 H 3.976661 3.231294 2.076978 4.542167 11.801074 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270065 1.550481 0.000000 15 C 4.198950 3.791063 2.563538 1.563796 0.000000 16 C 4.365917 3.996517 3.598221 2.565561 1.398677 17 C 4.873996 5.004514 4.741060 3.835808 2.398103 18 C 5.270301 5.757654 5.120947 4.365376 2.801596 19 C 5.105961 5.599886 4.452515 3.869121 2.433916 20 C 4.557793 4.674558 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432383 22 C 6.832787 5.511579 3.558633 2.568484 3.623121 23 C 8.806753 7.150861 5.608722 4.726772 5.850219 24 C 9.018012 7.588893 5.663282 4.791092 5.769577 25 C 10.383191 9.013994 6.984049 6.162054 7.047047 26 C 11.483532 9.973576 8.098735 7.293735 8.254262 27 C 12.751978 11.297879 9.336182 8.555078 9.452117 28 C 13.025018 11.745181 9.600067 8.841483 9.607153 29 C 12.072591 10.949565 8.686551 7.940476 8.598340 30 C 10.728846 9.580179 7.345177 6.566669 7.266915 31 C 14.399535 13.153276 10.973177 10.236597 10.961733 32 H 1.081832 3.133811 4.456764 5.287652 4.952567 33 H 3.149742 1.080257 2.848565 3.379701 4.186244 34 H 4.510349 3.770169 3.836836 2.794748 2.180994 35 H 6.058939 6.715665 6.196103 5.450860 3.887393 36 H 5.965135 5.257545 2.898517 2.195696 2.671529 37 H 9.627619 7.863177 6.518309 5.672258 6.813108 38 H 11.450038 9.802974 8.139283 7.338525 8.390996 39 H 13.614231 12.077102 10.213812 9.440719 10.382371 40 H 12.469286 11.495558 9.142887 8.436455 8.971721 41 H 10.032989 9.047068 6.716732 5.959262 6.533968 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105036 2.764496 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806344 2.398041 1.385674 0.000000 20 C 2.395452 2.722380 2.370439 1.369851 0.000000 21 C 3.550481 4.681614 4.983574 4.278511 3.001582 22 C 4.499934 5.668788 6.090606 5.496087 4.297567 23 C 6.443792 7.635996 8.236330 7.802408 6.666596 24 C 6.554002 7.637326 8.006612 7.404616 6.311730 25 C 7.861134 8.855503 9.106024 8.442840 7.428728 26 C 8.979293 10.010545 10.355343 9.762092 8.738485 27 C 10.206610 11.175024 11.429619 10.791969 9.825512 28 C 10.447762 11.314695 11.399080 10.667044 9.783487 29 C 9.510881 10.313177 10.282499 9.478838 8.638436 30 C 8.184695 9.044018 9.080689 8.295741 7.386437 31 C 11.808073 12.627171 12.650836 11.898890 11.068178 32 H 5.022138 5.272510 5.522897 5.428706 5.117092 33 H 4.326491 5.477623 6.377171 6.269672 5.258947 34 H 1.083534 2.130933 3.400386 3.888452 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857255 4.848333 3.905028 2.692916 37 H 7.302589 8.501465 9.180707 8.817291 7.695649 38 H 9.020692 10.120589 10.603197 10.099135 9.031837 39 H 11.085699 12.078597 12.394050 11.799300 10.821077 40 H 9.929210 10.633740 10.463082 9.594562 8.846514 41 H 7.523089 8.313477 8.235879 7.376946 6.508096 42 H 4.065660 5.020356 5.102613 4.185223 2.931017 43 H 4.462674 5.698481 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807089 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419170 6.334502 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109654 4.168457 3.799152 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815415 9.847624 10.014189 11.360383 33 H 4.654046 5.271175 6.595628 7.207317 8.651501 34 H 3.879034 4.603666 6.250463 6.590827 7.961124 35 H 6.020371 7.086608 9.181396 8.919317 9.958140 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241120 2.944458 38 H 6.206898 4.845771 2.715190 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958291 6.195210 5.919933 4.625466 3.406385 41 H 4.481719 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884268 6.082662 5.894697 7.090493 43 H 2.764274 3.470890 5.186825 5.365387 6.680043 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492290 13.744738 13.969749 12.973695 11.643789 33 H 9.496661 10.848658 11.411924 10.726926 9.359055 34 H 8.963649 10.245822 10.627437 9.804452 8.458995 35 H 11.203626 12.232576 12.149276 11.015987 9.868419 36 H 6.254930 7.328237 7.317987 6.226441 4.926354 37 H 2.887013 4.220742 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412584 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291640 9.443211 9.555962 8.539672 7.252184 43 H 7.685567 8.936903 9.298518 8.492768 7.167841 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830306 4.165823 0.000000 34 H 12.014275 5.238742 3.876451 0.000000 35 H 13.358001 6.163867 7.358645 4.263467 0.000000 36 H 8.635855 6.801139 5.435131 4.512535 5.832782 37 H 6.601865 10.683922 7.201688 6.999942 10.110654 38 H 4.578029 12.488243 9.222490 8.875683 11.479614 39 H 2.673873 14.626053 11.561750 11.056350 13.198315 40 H 2.675617 13.320583 11.359758 10.323189 11.138691 41 H 4.594959 10.902188 8.938112 7.912107 9.009879 42 H 10.879792 4.589836 3.830849 4.538326 6.140695 43 H 10.673383 5.132858 2.757831 4.520975 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610161 2.214333 0.000000 39 H 8.328858 4.661462 2.450467 0.000000 40 H 6.550770 6.335725 4.962030 4.307555 0.000000 41 H 4.118736 4.806703 4.304431 4.960358 2.477848 42 H 2.674341 7.055739 8.462778 10.374449 8.879949 43 H 3.312452 6.014266 7.645574 9.756601 9.027436 41 42 43 41 H 0.000000 42 H 6.517007 0.000000 43 H 6.661108 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048541751 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 495. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3012 2922. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2997 857. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 1 cycles NFock= 1 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 -0.000000467 -0.000000039 -0.000000060 2 9 -0.000001364 0.000001003 0.000000594 3 9 0.000000245 -0.000000067 -0.000000014 4 8 -0.000000958 -0.000000068 -0.000000216 5 1 -0.000000990 0.000000212 0.000000004 6 7 -0.000001706 -0.000000572 -0.000000788 7 7 -0.000000920 -0.000000543 -0.000000691 8 7 -0.000000973 -0.000000583 -0.000000624 9 7 0.000000495 -0.000000097 0.000000059 10 7 0.000002691 0.000000195 0.000000655 11 6 -0.000001372 -0.000000633 -0.000000745 12 6 -0.000001442 -0.000000625 -0.000000804 13 6 -0.000000543 -0.000000534 -0.000000519 14 6 -0.000000556 -0.000000079 -0.000000129 15 6 -0.000000529 0.000000049 0.000000080 16 6 -0.000000938 0.000000535 0.000000242 17 6 -0.000001004 0.000000624 0.000000463 18 6 -0.000000686 0.000000518 0.000000397 19 6 -0.000000161 0.000000975 0.000000351 20 6 -0.000000088 -0.000000061 0.000000207 21 6 -0.000000063 -0.000000123 -0.000000021 22 6 0.000000039 0.000000022 -0.000000056 23 6 0.000000016 -0.000000005 -0.000000068 24 6 0.000000490 0.000000068 0.000000048 25 6 0.000000942 0.000000048 0.000000202 26 6 0.000000976 0.000000058 0.000000205 27 6 0.000001418 0.000000155 0.000000341 28 6 0.000001829 0.000000144 0.000000470 29 6 0.000001804 0.000000074 0.000000467 30 6 0.000001353 0.000000078 0.000000322 31 6 0.000002316 0.000000112 0.000000399 32 1 -0.000001486 -0.000000606 -0.000000766 33 1 -0.000001566 -0.000000590 -0.000000773 34 1 -0.000001283 0.000000490 0.000000179 35 1 -0.000000601 0.000001006 0.000000705 36 1 0.000000306 -0.000000133 -0.000000035 37 1 -0.000000103 0.000000025 -0.000000029 38 1 0.000000621 0.000000016 0.000000124 39 1 0.000001414 0.000000084 0.000000307 40 1 0.000002175 0.000000141 0.000000502 41 1 0.000001372 0.000000082 0.000000315 42 1 -0.000000182 -0.000000620 -0.000000569 43 1 -0.000000522 -0.000000735 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002691 RMS 0.000000757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000057 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 37 Trust test= 0.00D+00 RLast= 3.72D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00243 0.00488 0.00603 0.01046 Eigenvalues --- 0.01145 0.01469 0.01508 0.01706 0.01760 Eigenvalues --- 0.01787 0.01824 0.01896 0.02044 0.02064 Eigenvalues --- 0.02078 0.02101 0.02128 0.02132 0.02168 Eigenvalues --- 0.02172 0.02183 0.02201 0.02209 0.02219 Eigenvalues --- 0.02302 0.02371 0.02410 0.02475 0.02495 Eigenvalues --- 0.02529 0.03976 0.04420 0.04825 0.05000 Eigenvalues --- 0.05482 0.06206 0.06671 0.06970 0.07343 Eigenvalues --- 0.07561 0.08462 0.09371 0.11340 0.12705 Eigenvalues --- 0.14772 0.15643 0.15800 0.15930 0.15950 Eigenvalues --- 0.15997 0.16006 0.16010 0.16016 0.16098 Eigenvalues --- 0.16179 0.16298 0.18653 0.20791 0.22023 Eigenvalues --- 0.22427 0.22956 0.23107 0.23503 0.23753 Eigenvalues --- 0.23917 0.24034 0.24246 0.24722 0.24999 Eigenvalues --- 0.25130 0.25236 0.25452 0.25803 0.26285 Eigenvalues --- 0.27420 0.28255 0.31540 0.33197 0.34232 Eigenvalues --- 0.34400 0.34715 0.34977 0.35231 0.35319 Eigenvalues --- 0.35353 0.35378 0.35444 0.35549 0.35771 Eigenvalues --- 0.35842 0.35947 0.36270 0.36683 0.39626 Eigenvalues --- 0.39797 0.40729 0.41146 0.41728 0.42383 Eigenvalues --- 0.43027 0.43608 0.44742 0.45525 0.45587 Eigenvalues --- 0.46530 0.46650 0.46696 0.47263 0.48589 Eigenvalues --- 0.49064 0.50113 0.51385 0.51870 0.52167 Eigenvalues --- 0.53412 0.53884 0.54281 0.55575 0.57204 Eigenvalues --- 0.59730 0.65969 1.26324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.89701800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19281 0.80719 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18046 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 -0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 -0.00000 0.00000 2.55576 R10 2.49614 0.00000 -0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R12 2.72478 0.00000 -0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 0.00000 -0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 -0.00000 -0.00000 -0.00000 2.63857 R28 2.61854 0.00000 -0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 -0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 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0.00000 0.00000 0.00354 D76 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D77 -3.13072 -0.00000 0.00000 -0.00000 -0.00000 -3.13072 D78 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D79 -3.08414 0.00000 0.00000 -0.00000 0.00000 -3.08414 D80 0.05775 0.00000 0.00000 -0.00000 0.00000 0.05775 D81 0.06796 0.00000 0.00000 -0.00000 0.00000 0.06796 D82 -3.07333 0.00000 0.00000 -0.00000 -0.00000 -3.07333 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00763 D85 0.00241 -0.00000 0.00000 -0.00000 -0.00000 0.00241 D86 -3.13427 0.00000 0.00000 -0.00000 0.00000 -3.13427 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 0.00000 -0.00000 0.00000 0.00000 -0.00219 D90 3.14068 0.00000 -0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13598 -0.00000 -0.00000 0.00000 -0.00000 3.13598 D94 -0.00409 -0.00000 -0.00000 0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 -0.00000 -0.00000 0.00000 0.00000 3.13903 D98 -0.00213 0.00000 -0.00000 0.00000 0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.938720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190251 5.354460 7.722086 2 9 0 -0.343990 7.429809 1.434577 3 9 0 2.934384 10.161152 4.812047 4 8 0 2.704674 5.928750 5.037161 5 1 0 1.758384 5.737554 4.980414 6 7 0 5.193136 6.071974 1.651765 7 7 0 4.919357 8.139116 2.531019 8 7 0 4.746127 7.191214 3.480011 9 7 0 1.870555 7.727014 8.747128 10 7 0 -0.083945 9.144903 15.957710 11 6 0 5.185182 7.417323 1.457180 12 6 0 4.908811 5.969084 2.937729 13 6 0 4.398243 7.547527 4.833182 14 6 0 2.893224 7.321128 5.129239 15 6 0 2.002712 8.103255 4.109079 16 6 0 1.188292 7.402137 3.213842 17 6 0 0.434981 8.117614 2.294442 18 6 0 0.419878 9.513702 2.277627 19 6 0 1.253713 10.206760 3.140462 20 6 0 2.035012 9.495771 4.012562 21 6 0 2.540009 7.843626 6.467128 22 6 0 2.190723 7.122124 7.591758 23 6 0 1.766249 5.502505 9.344083 24 6 0 1.638420 6.849376 9.728965 25 6 0 1.271639 7.319079 11.074100 26 6 0 1.088926 6.426559 12.139432 27 6 0 0.740257 6.891740 13.397836 28 6 0 0.569753 8.267094 13.607355 29 6 0 0.752260 9.169063 12.548980 30 6 0 1.100334 8.693406 11.295562 31 6 0 0.209371 8.751028 14.903707 32 1 0 5.387105 7.879730 0.500222 33 1 0 4.812940 5.058627 3.511167 34 1 0 1.162584 6.319544 3.176720 35 1 0 -0.287871 10.011861 1.614630 36 1 0 2.549566 8.921499 6.592725 37 1 0 1.620448 4.619415 9.951612 38 1 0 1.221060 5.359276 12.000115 39 1 0 0.600970 6.196383 14.218116 40 1 0 0.620205 10.232776 12.714058 41 1 0 1.242685 9.382990 10.471266 42 1 0 4.653372 8.595529 4.974132 43 1 0 4.975016 6.932522 5.528066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089585 0.000000 3 F 5.668011 5.441992 0.000000 4 O 2.793431 4.952387 4.244605 0.000000 5 H 2.801792 4.456081 4.580343 0.967078 0.000000 6 N 6.810355 5.705318 5.640100 4.204030 4.794712 7 N 6.492265 5.422925 3.637560 4.008901 4.664631 8 N 5.282174 5.490903 3.725221 2.861129 3.645674 9 N 2.604214 7.646302 4.747801 4.206347 4.261298 10 N 9.346921 14.626365 11.591759 11.720854 11.640672 11 C 7.243898 5.529232 4.883629 4.602721 5.194010 12 C 5.537003 5.655538 4.998486 3.044251 3.761829 13 C 4.246238 5.835507 2.995725 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543662 3.621257 2.365822 2.466284 2.532876 16 C 5.051848 2.348284 3.635280 2.791913 2.493314 17 C 6.338400 1.348792 4.094069 4.179131 3.824986 18 C 7.076414 2.374202 3.628390 5.068254 4.832798 19 C 6.738931 3.629621 2.370850 4.899400 4.859415 20 C 5.561935 4.071100 1.375056 3.771191 3.890688 21 C 2.809484 5.815089 2.875022 2.395552 2.693845 22 C 1.772463 6.665607 4.185154 2.866051 2.987151 23 C 1.683024 8.409987 6.603550 4.428532 4.370002 24 C 2.562588 8.547732 6.068234 4.898721 4.878450 25 C 3.992440 9.774605 7.074984 6.358555 6.314361 26 C 4.677100 10.846828 8.428729 7.300733 7.223188 27 C 6.056390 12.024337 9.445582 8.642174 8.556970 28 C 6.763568 12.235705 9.302492 9.136408 9.068381 29 C 6.318064 11.302952 8.099755 8.410646 8.370827 30 C 5.010610 10.045983 6.895939 7.027432 7.003655 31 C 8.187567 13.545083 10.547783 10.561274 10.485810 32 H 8.291693 5.824165 5.460088 5.620104 6.150500 33 H 4.969693 6.043895 5.590799 2.744187 3.456869 34 H 4.758974 2.556857 4.535584 2.447856 1.986706 35 H 8.070532 2.588930 4.541881 6.110715 5.812517 36 H 3.758767 6.099532 2.203552 3.376445 3.655546 37 H 2.415731 9.181352 7.671532 5.200167 5.097262 38 H 4.386444 10.879664 8.812594 7.141998 7.050391 39 H 6.740405 12.877623 10.470833 9.422692 9.321227 40 H 7.154215 11.662460 8.234216 9.044577 9.017301 41 H 4.968393 9.380522 5.957695 6.602929 6.610946 42 H 4.911491 6.233857 2.330744 3.303499 4.068048 43 H 3.880582 6.730213 3.885990 2.530415 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007676 6.935779 6.024824 0.000000 10 N 15.554760 14.363867 13.521814 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014112 15.524613 12 C 1.321034 2.207841 1.346899 6.787520 14.301515 13 C 3.595904 2.433411 1.441892 4.662660 12.099453 14 C 4.352334 3.394859 2.483964 3.781496 11.377411 15 C 4.510355 3.316380 2.958694 4.655160 12.075977 16 C 4.499800 3.863965 3.574007 5.584647 12.925247 17 C 5.218977 4.490663 4.566155 6.621978 13.711656 18 C 5.917871 4.711582 5.055305 6.866669 13.694324 19 C 5.901842 4.252472 4.626637 6.161520 12.930534 20 C 5.222020 3.514957 3.597880 5.056843 12.136707 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738013 5.838732 4.841624 1.342862 8.902523 23 C 8.440356 7.956861 6.791078 2.305574 7.773696 24 C 8.858980 8.014886 6.987425 1.337213 6.858080 25 C 10.281722 9.325370 8.352161 2.437193 5.387104 26 C 11.267717 10.484591 9.431086 3.716162 4.831590 27 C 12.588500 11.709336 10.700464 4.858431 3.508419 28 C 13.005013 11.900447 11.007393 5.060196 2.592689 29 C 12.168100 10.898855 10.104903 4.217129 3.509881 30 C 10.799340 9.576502 8.753926 2.832255 4.831355 31 C 14.409345 13.252992 12.390157 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966654 16.445880 33 H 2.151464 3.234414 2.133861 6.572153 13.985477 34 H 4.316495 4.223874 3.700483 5.788923 13.148772 35 H 6.750224 5.609114 6.064390 7.794347 14.370704 36 H 6.286600 4.767126 4.184227 2.555249 9.730788 37 H 9.152131 8.850780 7.633193 3.342231 7.710915 38 H 11.107370 10.538913 9.400758 4.075531 5.629971 39 H 13.379710 12.609953 11.553307 5.821202 3.491284 40 H 12.672738 11.249906 10.561342 4.855796 3.492933 41 H 10.215307 8.838137 8.121307 2.471666 5.649576 42 H 4.206875 2.499572 2.052584 4.768007 11.974263 43 H 3.976661 3.231294 2.076978 4.542164 11.801067 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270066 1.550481 0.000000 15 C 4.198950 3.791063 2.563538 1.563796 0.000000 16 C 4.365916 3.996516 3.598220 2.565561 1.398677 17 C 4.873994 5.004513 4.741060 3.835807 2.398103 18 C 5.270300 5.757653 5.120947 4.365376 2.801596 19 C 5.105962 5.599887 4.452515 3.869121 2.433917 20 C 4.557795 4.674559 3.170794 2.590862 1.396230 21 C 5.681395 4.645620 2.492085 1.479092 2.432383 22 C 6.832786 5.511577 3.558631 2.568484 3.623122 23 C 8.806751 7.150857 5.608720 4.726772 5.850220 24 C 9.018010 7.588890 5.663279 4.791092 5.769578 25 C 10.383189 9.013991 6.984046 6.162054 7.047050 26 C 11.483529 9.973572 8.098731 7.293734 8.254265 27 C 12.751975 11.297875 9.336178 8.555077 9.452120 28 C 13.025016 11.745177 9.600064 8.841483 9.607156 29 C 12.072590 10.949563 8.686548 7.940476 8.598343 30 C 10.728845 9.580177 7.345175 6.566669 7.266918 31 C 14.399533 13.153272 10.973174 10.236596 10.961736 32 H 1.081832 3.133811 4.456764 5.287653 4.952567 33 H 3.149742 1.080257 2.848565 3.379701 4.186244 34 H 4.510347 3.770167 3.836835 2.794747 2.180994 35 H 6.058937 6.715664 6.196102 5.450860 3.887393 36 H 5.965135 5.257545 2.898517 2.195696 2.671529 37 H 9.627616 7.863173 6.518306 5.672257 6.813109 38 H 11.450035 9.802970 8.139280 7.338524 8.390998 39 H 13.614227 12.077098 10.213808 9.440719 10.382373 40 H 12.469285 11.495556 9.142884 8.436456 8.971724 41 H 10.032989 9.047066 6.716730 5.959262 6.533971 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764496 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806345 2.398041 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550482 4.681615 4.983576 4.278512 3.001582 22 C 4.499936 5.668790 6.090609 5.496089 4.297567 23 C 6.443795 7.636000 8.236334 7.802410 6.666597 24 C 6.554005 7.637331 8.006616 7.404619 6.311731 25 C 7.861139 8.855509 9.106030 8.442844 7.428730 26 C 8.979298 10.010551 10.355350 9.762097 8.738487 27 C 10.206615 11.175031 11.429627 10.791975 9.825515 28 C 10.447768 11.314703 11.399088 10.667049 9.783490 29 C 9.510887 10.313184 10.282507 9.478844 8.638439 30 C 8.184700 9.044025 9.080696 8.295747 7.386440 31 C 11.808079 12.627180 12.650844 11.898896 11.068181 32 H 5.022137 5.272508 5.522896 5.428708 5.117093 33 H 4.326490 5.477622 6.377171 6.269673 5.258948 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177758 3.378196 36 H 3.946946 4.857256 4.848334 3.905029 2.692916 37 H 7.302592 8.501469 9.180711 8.817294 7.695650 38 H 9.020696 10.120595 10.603203 10.099139 9.031839 39 H 11.085705 12.078604 12.394058 11.799305 10.821080 40 H 9.929217 10.633748 10.463091 9.594568 8.846518 41 H 7.523094 8.313484 8.235885 7.376951 6.508099 42 H 4.065659 5.020354 5.102612 4.185223 2.931017 43 H 4.462673 5.698481 6.162558 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730656 3.021030 2.508201 1.401752 27 C 7.223566 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334502 5.220157 4.265429 2.794416 29 C 6.476246 5.552764 4.974252 3.757488 2.422286 30 C 5.109654 4.168458 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624665 5.695298 4.224309 32 H 6.611446 7.815414 9.847622 10.014188 11.360381 33 H 4.654046 5.271173 6.595624 7.207313 8.651497 34 H 3.879035 4.603668 6.250466 6.590831 7.961128 35 H 6.020372 7.086611 9.181401 8.919323 9.958148 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241120 2.944458 38 H 6.206897 4.845771 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958291 6.195211 5.919933 4.625466 3.406385 41 H 4.481720 3.781780 4.074656 2.669610 2.150343 42 H 2.694568 3.884267 6.082660 5.894695 7.090490 43 H 2.764273 3.470887 5.186821 5.365383 6.680038 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492288 13.744736 13.969748 12.973694 11.643789 33 H 9.496656 10.848653 11.411920 10.726923 9.359052 34 H 8.963654 10.245828 10.627443 9.804457 8.459000 35 H 11.203634 12.232585 12.149287 11.015997 9.868428 36 H 6.254930 7.328237 7.317987 6.226441 4.926355 37 H 2.887013 4.220741 5.270102 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291637 9.443207 9.555959 8.539669 7.252181 43 H 7.685561 8.936897 9.298512 8.492763 7.167836 31 32 33 34 35 31 C 0.000000 32 H 15.330638 0.000000 33 H 12.830302 4.165822 0.000000 34 H 12.014281 5.238740 3.876450 0.000000 35 H 13.358013 6.163865 7.358645 4.263467 0.000000 36 H 8.635855 6.801140 5.435130 4.512536 5.832784 37 H 6.601864 10.683919 7.201683 6.999946 10.110659 38 H 4.578029 12.488240 9.222485 8.875688 11.479622 39 H 2.673873 14.626050 11.561744 11.056356 13.198324 40 H 2.675617 13.320583 11.359755 10.323195 11.138702 41 H 4.594959 10.902189 8.938110 7.912112 9.009888 42 H 10.879788 4.589836 3.830849 4.538325 6.140694 43 H 10.673377 5.132858 2.757831 4.520974 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610161 2.214332 0.000000 39 H 8.328857 4.661461 2.450467 0.000000 40 H 6.550770 6.335725 4.962030 4.307555 0.000000 41 H 4.118736 4.806703 4.304431 4.960358 2.477848 42 H 2.674341 7.055737 8.462774 10.374445 8.879947 43 H 3.312451 6.014262 7.645568 9.756595 9.027432 41 42 43 41 H 0.000000 42 H 6.517006 0.000000 43 H 6.661104 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149179 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048393195 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1713 222. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000444 -0.000000079 -0.000000135 2 9 -0.000001372 0.000001023 0.000000630 3 9 0.000000203 -0.000000124 -0.000000087 4 8 -0.000000928 -0.000000087 -0.000000216 5 1 -0.000001021 0.000000215 0.000000009 6 7 -0.000001731 -0.000000617 -0.000000818 7 7 -0.000000908 -0.000000590 -0.000000645 8 7 -0.000000967 -0.000000572 -0.000000645 9 7 0.000000496 -0.000000017 0.000000046 10 7 0.000002663 0.000000194 0.000000630 11 6 -0.000001394 -0.000000573 -0.000000748 12 6 -0.000001440 -0.000000587 -0.000000757 13 6 -0.000000524 -0.000000544 -0.000000564 14 6 -0.000000487 -0.000000082 -0.000000165 15 6 -0.000000548 0.000000174 0.000000050 16 6 -0.000000966 0.000000495 0.000000233 17 6 -0.000001000 0.000000692 0.000000430 18 6 -0.000000598 0.000000695 0.000000513 19 6 -0.000000179 0.000000523 0.000000346 20 6 -0.000000108 0.000000158 0.000000168 21 6 -0.000000032 -0.000000100 -0.000000119 22 6 0.000000026 -0.000000005 0.000000022 23 6 0.000000001 0.000000003 -0.000000000 24 6 0.000000474 -0.000000006 0.000000109 25 6 0.000000950 0.000000049 0.000000195 26 6 0.000000943 0.000000040 0.000000211 27 6 0.000001387 0.000000089 0.000000305 28 6 0.000001831 0.000000138 0.000000452 29 6 0.000001846 0.000000110 0.000000429 30 6 0.000001402 0.000000097 0.000000316 31 6 0.000002302 0.000000154 0.000000527 32 1 -0.000001488 -0.000000608 -0.000000781 33 1 -0.000001567 -0.000000597 -0.000000778 34 1 -0.000001282 0.000000472 0.000000179 35 1 -0.000000597 0.000000983 0.000000733 36 1 0.000000306 -0.000000092 -0.000000027 37 1 -0.000000116 0.000000003 -0.000000016 38 1 0.000000603 0.000000011 0.000000116 39 1 0.000001388 0.000000077 0.000000310 40 1 0.000002188 0.000000157 0.000000508 41 1 0.000001394 0.000000086 0.000000313 42 1 -0.000000186 -0.000000619 -0.000000559 43 1 -0.000000519 -0.000000740 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002663 RMS 0.000000755 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 0.000000012 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 38 DE= -1.36D-11 DEPred=-2.94D-12 R= 4.64D+00 Trust test= 4.64D+00 RLast= 6.87D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00289 0.00480 0.00714 0.01045 Eigenvalues --- 0.01167 0.01470 0.01521 0.01701 0.01786 Eigenvalues --- 0.01807 0.01840 0.01868 0.02035 0.02064 Eigenvalues --- 0.02068 0.02115 0.02127 0.02132 0.02170 Eigenvalues --- 0.02170 0.02174 0.02201 0.02207 0.02218 Eigenvalues --- 0.02294 0.02375 0.02410 0.02479 0.02497 Eigenvalues --- 0.02530 0.03982 0.04432 0.04828 0.05028 Eigenvalues --- 0.05485 0.06357 0.06687 0.07125 0.07350 Eigenvalues --- 0.07548 0.08462 0.09378 0.11443 0.12732 Eigenvalues --- 0.14818 0.15591 0.15842 0.15935 0.15967 Eigenvalues --- 0.15998 0.16006 0.16012 0.16017 0.16101 Eigenvalues --- 0.16167 0.16347 0.18680 0.21033 0.22026 Eigenvalues --- 0.22417 0.22977 0.23133 0.23466 0.23747 Eigenvalues --- 0.23917 0.24041 0.24252 0.24718 0.24987 Eigenvalues --- 0.25121 0.25233 0.25433 0.25798 0.26230 Eigenvalues --- 0.27445 0.28253 0.31511 0.33271 0.34277 Eigenvalues --- 0.34379 0.34711 0.34978 0.35231 0.35321 Eigenvalues --- 0.35356 0.35383 0.35443 0.35549 0.35752 Eigenvalues --- 0.35832 0.35963 0.36131 0.36624 0.39635 Eigenvalues --- 0.39873 0.40510 0.41173 0.41720 0.42384 Eigenvalues --- 0.43026 0.43595 0.44734 0.45519 0.45602 Eigenvalues --- 0.46512 0.46622 0.46691 0.47278 0.48567 Eigenvalues --- 0.49076 0.50051 0.51394 0.51814 0.52159 Eigenvalues --- 0.53442 0.53825 0.54263 0.55556 0.57227 Eigenvalues --- 0.59735 0.65954 1.26287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.26342564D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.85130 0.14870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 -0.00000 0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 -0.00000 0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 -0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 -0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63849 0.00000 -0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 -0.00000 0.00000 0.00000 2.61855 R29 2.06027 -0.00000 -0.00000 0.00000 -0.00000 2.06027 R30 2.58864 0.00000 -0.00000 0.00000 0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 -0.00000 -0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 -0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 0.00000 0.00000 -0.00000 0.00000 2.64870 R41 2.04909 0.00000 0.00000 -0.00000 0.00000 2.04909 R42 2.65034 0.00000 0.00000 -0.00000 0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 0.00000 0.00000 -0.00000 0.00000 2.61743 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 A1 1.55400 -0.00000 -0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 -0.00000 -0.00000 0.00000 0.00000 1.90748 A3 1.78766 0.00000 -0.00000 0.00000 0.00000 1.78766 A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 -0.00000 0.00000 0.00000 1.95787 A9 2.01043 -0.00000 -0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 -0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 -0.00000 -0.00000 0.00000 0.00000 2.21616 A14 2.14159 0.00000 -0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 -0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 -0.00000 0.00000 0.00000 1.95590 A23 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0.00000 -3.13072 D78 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D79 -3.08414 -0.00000 -0.00000 0.00000 0.00000 -3.08414 D80 0.05775 -0.00000 -0.00000 0.00000 0.00000 0.05775 D81 0.06796 -0.00000 -0.00000 0.00000 0.00000 0.06796 D82 -3.07333 -0.00000 0.00000 0.00000 0.00000 -3.07333 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00763 0.00000 0.00000 0.00000 0.00000 0.00763 D85 0.00241 0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 -0.00000 -0.00000 -0.00000 -0.00000 -3.13427 D87 3.13911 -0.00000 -0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D93 3.13598 0.00000 0.00000 0.00000 0.00000 3.13598 D94 -0.00409 0.00000 0.00000 -0.00000 0.00000 -0.00409 D95 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 -0.00000 0.00000 0.00000 3.13903 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.852201D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190253 5.354459 7.722086 2 9 0 -0.343994 7.429810 1.434584 3 9 0 2.934388 10.161151 4.812047 4 8 0 2.704676 5.928749 5.037162 5 1 0 1.758386 5.737554 4.980414 6 7 0 5.193134 6.071974 1.651761 7 7 0 4.919357 8.139116 2.531017 8 7 0 4.746128 7.191213 3.480009 9 7 0 1.870558 7.727013 8.747128 10 7 0 -0.083951 9.144904 15.957708 11 6 0 5.185180 7.417324 1.457177 12 6 0 4.908811 5.969085 2.937726 13 6 0 4.398246 7.547526 4.833180 14 6 0 2.893227 7.321127 5.129239 15 6 0 2.002714 8.103255 4.109081 16 6 0 1.188291 7.402137 3.213845 17 6 0 0.434979 8.117614 2.294447 18 6 0 0.419876 9.513702 2.277633 19 6 0 1.253713 10.206760 3.140465 20 6 0 2.035014 9.495770 4.012564 21 6 0 2.540013 7.843626 6.467129 22 6 0 2.190726 7.122124 7.591758 23 6 0 1.766250 5.502505 9.344083 24 6 0 1.638421 6.849376 9.728965 25 6 0 1.271639 7.319079 11.074099 26 6 0 1.088925 6.426559 12.139432 27 6 0 0.740254 6.891741 13.397835 28 6 0 0.569750 8.267095 13.607353 29 6 0 0.752259 9.169063 12.548979 30 6 0 1.100334 8.693406 11.295561 31 6 0 0.209366 8.751029 14.903705 32 1 0 5.387102 7.879731 0.500220 33 1 0 4.812940 5.058626 3.511164 34 1 0 1.162583 6.319544 3.176724 35 1 0 -0.287874 10.011862 1.614637 36 1 0 2.549571 8.921498 6.592726 37 1 0 1.620448 4.619415 9.951612 38 1 0 1.221058 5.359276 12.000115 39 1 0 0.600967 6.196384 14.218115 40 1 0 0.620204 10.232776 12.714056 41 1 0 1.242686 9.382990 10.471265 42 1 0 4.653375 8.595528 4.974130 43 1 0 4.975019 6.932520 5.528063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089582 0.000000 3 F 5.668011 5.441991 0.000000 4 O 2.793431 4.952387 4.244605 0.000000 5 H 2.801791 4.456080 4.580343 0.967079 0.000000 6 N 6.810357 5.705320 5.640098 4.204030 4.794712 7 N 6.492266 5.422928 3.637557 4.008901 4.664631 8 N 5.282175 5.490905 3.725219 2.861130 3.645674 9 N 2.604214 7.646298 4.747802 4.206347 4.261298 10 N 9.346921 14.626356 11.591759 11.720854 11.640670 11 C 7.243899 5.529235 4.883626 4.602721 5.194010 12 C 5.537004 5.655539 4.998485 3.044251 3.761829 13 C 4.246240 5.835508 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543661 3.621257 2.365822 2.466284 2.532876 16 C 5.051846 2.348283 3.635280 2.791913 2.493313 17 C 6.338397 1.348791 4.094069 4.179131 3.824986 18 C 7.076412 2.374202 3.628390 5.068254 4.832798 19 C 6.738930 3.629622 2.370850 4.899400 4.859415 20 C 5.561934 4.071100 1.375056 3.771191 3.890687 21 C 2.809484 5.815088 2.875022 2.395552 2.693845 22 C 1.772463 6.665604 4.185154 2.866051 2.987150 23 C 1.683024 8.409983 6.603551 4.428532 4.370001 24 C 2.562588 8.547726 6.068234 4.898721 4.878449 25 C 3.992440 9.774599 7.074984 6.358555 6.314360 26 C 4.677100 10.846821 8.428729 7.300733 7.223187 27 C 6.056390 12.024329 9.445583 8.642174 8.556969 28 C 6.763568 12.235698 9.302493 9.136408 9.068380 29 C 6.318064 11.302944 8.099756 8.410646 8.370825 30 C 5.010610 10.045976 6.895939 7.027432 7.003654 31 C 8.187567 13.545075 10.547784 10.561274 10.485809 32 H 8.291694 5.824168 5.460086 5.620105 6.150500 33 H 4.969695 6.043895 5.590798 2.744186 3.456868 34 H 4.758972 2.556856 4.535584 2.447857 1.986705 35 H 8.070529 2.588930 4.541881 6.110715 5.812516 36 H 3.758767 6.099531 2.203552 3.376445 3.655547 37 H 2.415731 9.181346 7.671533 5.200167 5.097261 38 H 4.386444 10.879657 8.812595 7.141998 7.050391 39 H 6.740405 12.877615 10.470833 9.422692 9.321226 40 H 7.154215 11.662452 8.234216 9.044577 9.017300 41 H 4.968393 9.380516 5.957696 6.602929 6.610945 42 H 4.911492 6.233858 2.330743 3.303499 4.068048 43 H 3.880584 6.730214 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007677 6.935779 6.024825 0.000000 10 N 15.554762 14.363868 13.521817 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014113 15.524615 12 C 1.321034 2.207841 1.346899 6.787521 14.301518 13 C 3.595904 2.433411 1.441892 4.662661 12.099455 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510355 3.316380 2.958694 4.655158 12.075975 16 C 4.499800 3.863967 3.574008 5.584644 12.925242 17 C 5.218977 4.490665 4.566156 6.621974 13.711649 18 C 5.917871 4.711583 5.055306 6.866666 13.694317 19 C 5.901841 4.252472 4.626637 6.161518 12.930529 20 C 5.222019 3.514957 3.597879 5.056841 12.136704 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738014 5.838733 4.841625 1.342862 8.902523 23 C 8.440358 7.956863 6.791080 2.305574 7.773696 24 C 8.858981 8.014887 6.987427 1.337213 6.858080 25 C 10.281724 9.325371 8.352163 2.437193 5.387104 26 C 11.267719 10.484593 9.431088 3.716162 4.831590 27 C 12.588503 11.709337 10.700466 4.858431 3.508419 28 C 13.005015 11.900449 11.007395 5.060196 2.592689 29 C 12.168101 10.898856 10.104904 4.217129 3.509881 30 C 10.799342 9.576502 8.753927 2.832255 4.831356 31 C 14.409347 13.252994 12.390159 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445881 33 H 2.151464 3.234414 2.133861 6.572155 13.985481 34 H 4.316497 4.223876 3.700484 5.788920 13.148767 35 H 6.750225 5.609115 6.064391 7.794343 14.370695 36 H 6.286600 4.767125 4.184226 2.555250 9.730788 37 H 9.152133 8.850781 7.633195 3.342231 7.710915 38 H 11.107373 10.538915 9.400761 4.075531 5.629971 39 H 13.379713 12.609955 11.553310 5.821202 3.491284 40 H 12.672739 11.249907 10.561343 4.855796 3.492933 41 H 10.215308 8.838137 8.121308 2.471666 5.649576 42 H 4.206875 2.499572 2.052584 4.768008 11.974266 43 H 3.976661 3.231294 2.076978 4.542166 11.801072 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270065 1.550481 0.000000 15 C 4.198950 3.791062 2.563538 1.563796 0.000000 16 C 4.365917 3.996517 3.598221 2.565561 1.398677 17 C 4.873996 5.004514 4.741060 3.835807 2.398103 18 C 5.270301 5.757653 5.120947 4.365376 2.801596 19 C 5.105961 5.599887 4.452515 3.869121 2.433917 20 C 4.557794 4.674558 3.170794 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432383 22 C 6.832787 5.511579 3.558632 2.568484 3.623121 23 C 8.806753 7.150860 5.608722 4.726772 5.850219 24 C 9.018011 7.588892 5.663281 4.791092 5.769577 25 C 10.383190 9.013993 6.984048 6.162054 7.047048 26 C 11.483531 9.973575 8.098733 7.293734 8.254262 27 C 12.751977 11.297878 9.336181 8.555077 9.452118 28 C 13.025018 11.745180 9.600066 8.841483 9.607154 29 C 12.072591 10.949565 8.686550 7.940476 8.598341 30 C 10.728846 9.580179 7.345177 6.566669 7.266915 31 C 14.399534 13.153275 10.973176 10.236596 10.961734 32 H 1.081832 3.133811 4.456764 5.287653 4.952567 33 H 3.149742 1.080257 2.848565 3.379701 4.186244 34 H 4.510349 3.770168 3.836836 2.794748 2.180994 35 H 6.058939 6.715664 6.196103 5.450860 3.887393 36 H 5.965135 5.257545 2.898516 2.195695 2.671529 37 H 9.627618 7.863176 6.518308 5.672257 6.813108 38 H 11.450037 9.802973 8.139282 7.338524 8.390996 39 H 13.614229 12.077101 10.213810 9.440719 10.382371 40 H 12.469286 11.495557 9.142886 8.436455 8.971722 41 H 10.032990 9.047067 6.716732 5.959262 6.533969 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764496 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806345 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681614 4.983574 4.278511 3.001582 22 C 4.499934 5.668788 6.090606 5.496088 4.297566 23 C 6.443792 7.635996 8.236330 7.802408 6.666596 24 C 6.554002 7.637326 8.006612 7.404617 6.311730 25 C 7.861135 8.855504 9.106025 8.442841 7.428729 26 C 8.979294 10.010546 10.355344 9.762093 8.738485 27 C 10.206610 11.175025 11.429621 10.791970 9.825513 28 C 10.447763 11.314697 11.399082 10.667045 9.783488 29 C 9.510882 10.313178 10.282500 9.478839 8.638437 30 C 8.184696 9.044019 9.080690 8.295742 7.386438 31 C 11.808074 12.627173 12.650837 11.898891 11.068179 32 H 5.022138 5.272510 5.522897 5.428707 5.117092 33 H 4.326490 5.477622 6.377171 6.269672 5.258947 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857255 4.848333 3.905028 2.692916 37 H 7.302589 8.501465 9.180707 8.817292 7.695648 38 H 9.020692 10.120590 10.603198 10.099136 9.031837 39 H 11.085700 12.078598 12.394052 11.799301 10.821078 40 H 9.929212 10.633742 10.463084 9.594563 8.846515 41 H 7.523090 8.313478 8.235880 7.376946 6.508097 42 H 4.065660 5.020355 5.102613 4.185223 2.931017 43 H 4.462673 5.698481 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730656 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476246 5.552764 4.974252 3.757488 2.422286 30 C 5.109654 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624665 5.695298 4.224309 32 H 6.611446 7.815415 9.847623 10.014188 11.360382 33 H 4.654046 5.271174 6.595627 7.207316 8.651500 34 H 3.879034 4.603666 6.250463 6.590827 7.961124 35 H 6.020371 7.086608 9.181397 8.919318 9.958141 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241120 2.944458 38 H 6.206897 4.845771 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958291 6.195210 5.919933 4.625466 3.406385 41 H 4.481719 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884268 6.082661 5.894696 7.090492 43 H 2.764274 3.470889 5.186825 5.365386 6.680042 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492289 13.744737 13.969749 12.973694 11.643789 33 H 9.496659 10.848657 11.411923 10.726926 9.359055 34 H 8.963649 10.245823 10.627438 9.804453 8.458996 35 H 11.203627 12.232578 12.149279 11.015989 9.868421 36 H 6.254930 7.328237 7.317987 6.226441 4.926355 37 H 2.887013 4.220741 5.270102 5.310307 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291639 9.443210 9.555962 8.539671 7.252183 43 H 7.685565 8.936901 9.298517 8.492767 7.167840 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830305 4.165823 0.000000 34 H 12.014276 5.238742 3.876451 0.000000 35 H 13.358004 6.163867 7.358645 4.263467 0.000000 36 H 8.635855 6.801139 5.435130 4.512535 5.832783 37 H 6.601864 10.683921 7.201687 6.999942 10.110654 38 H 4.578029 12.488242 9.222489 8.875684 11.479616 39 H 2.673873 14.626052 11.561748 11.056351 13.198317 40 H 2.675617 13.320583 11.359757 10.323191 11.138694 41 H 4.594959 10.902188 8.938112 7.912108 9.009881 42 H 10.879791 4.589836 3.830850 4.538326 6.140695 43 H 10.673382 5.132858 2.757831 4.520975 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610161 2.214333 0.000000 39 H 8.328857 4.661461 2.450467 0.000000 40 H 6.550770 6.335725 4.962030 4.307555 0.000000 41 H 4.118736 4.806703 4.304431 4.960358 2.477848 42 H 2.674341 7.055739 8.462776 10.374447 8.879949 43 H 3.312452 6.014266 7.645572 9.756599 9.027436 41 42 43 41 H 0.000000 42 H 6.517007 0.000000 43 H 6.661108 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048960881 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 766 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2454 2246. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 1 cycles NFock= 1 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 -0.000000438 -0.000000057 -0.000000148 2 9 -0.000001333 0.000000999 0.000000573 3 9 0.000000177 -0.000000108 -0.000000015 4 8 -0.000000919 -0.000000076 -0.000000221 5 1 -0.000001013 0.000000216 0.000000004 6 7 -0.000001663 -0.000000584 -0.000000745 7 7 -0.000000950 -0.000000513 -0.000000732 8 7 -0.000000999 -0.000000589 -0.000000617 9 7 0.000000455 -0.000000004 0.000000083 10 7 0.000002741 0.000000180 0.000000650 11 6 -0.000001347 -0.000000647 -0.000000735 12 6 -0.000001429 -0.000000640 -0.000000837 13 6 -0.000000567 -0.000000524 -0.000000521 14 6 -0.000000545 -0.000000103 -0.000000186 15 6 -0.000000576 0.000000198 0.000000054 16 6 -0.000000949 0.000000477 0.000000228 17 6 -0.000000984 0.000000774 0.000000467 18 6 -0.000000534 0.000000733 0.000000506 19 6 -0.000000204 0.000000364 0.000000347 20 6 -0.000000165 0.000000197 0.000000133 21 6 -0.000000052 -0.000000093 -0.000000094 22 6 0.000000026 -0.000000032 -0.000000037 23 6 0.000000014 -0.000000017 0.000000013 24 6 0.000000481 0.000000023 0.000000115 25 6 0.000000928 0.000000046 0.000000202 26 6 0.000000942 0.000000050 0.000000192 27 6 0.000001412 0.000000064 0.000000308 28 6 0.000001847 0.000000131 0.000000419 29 6 0.000001851 0.000000128 0.000000413 30 6 0.000001374 0.000000081 0.000000310 31 6 0.000002245 0.000000182 0.000000557 32 1 -0.000001479 -0.000000607 -0.000000765 33 1 -0.000001567 -0.000000583 -0.000000768 34 1 -0.000001273 0.000000473 0.000000177 35 1 -0.000000574 0.000000972 0.000000708 36 1 0.000000293 -0.000000085 -0.000000025 37 1 -0.000000096 -0.000000008 -0.000000005 38 1 0.000000605 0.000000014 0.000000117 39 1 0.000001403 0.000000079 0.000000322 40 1 0.000002190 0.000000155 0.000000517 41 1 0.000001382 0.000000086 0.000000316 42 1 -0.000000188 -0.000000610 -0.000000568 43 1 -0.000000523 -0.000000742 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002741 RMS 0.000000753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000087 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 39 Trust test= 0.00D+00 RLast= 5.36D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00052 0.00196 0.00493 0.00586 0.01043 Eigenvalues --- 0.01136 0.01459 0.01499 0.01708 0.01731 Eigenvalues --- 0.01789 0.01834 0.01950 0.02042 0.02064 Eigenvalues --- 0.02089 0.02104 0.02128 0.02134 0.02170 Eigenvalues --- 0.02180 0.02180 0.02201 0.02209 0.02238 Eigenvalues --- 0.02331 0.02369 0.02416 0.02480 0.02510 Eigenvalues --- 0.02535 0.03988 0.04458 0.04819 0.05003 Eigenvalues --- 0.05486 0.06246 0.06669 0.07051 0.07356 Eigenvalues --- 0.07554 0.08463 0.09393 0.11403 0.12721 Eigenvalues --- 0.14883 0.15671 0.15818 0.15925 0.15953 Eigenvalues --- 0.15997 0.16006 0.16011 0.16019 0.16094 Eigenvalues --- 0.16187 0.16286 0.18713 0.20874 0.22026 Eigenvalues --- 0.22477 0.22978 0.23149 0.23492 0.23755 Eigenvalues --- 0.23913 0.24047 0.24264 0.24739 0.25005 Eigenvalues --- 0.25127 0.25243 0.25463 0.25810 0.26318 Eigenvalues --- 0.27448 0.28274 0.31574 0.33160 0.34195 Eigenvalues --- 0.34410 0.34718 0.34978 0.35231 0.35320 Eigenvalues --- 0.35355 0.35381 0.35443 0.35551 0.35778 Eigenvalues --- 0.35848 0.35945 0.36333 0.36702 0.39660 Eigenvalues --- 0.39842 0.40836 0.41197 0.41717 0.42387 Eigenvalues --- 0.42949 0.43653 0.44753 0.45522 0.45647 Eigenvalues --- 0.46544 0.46662 0.46676 0.47292 0.48635 Eigenvalues --- 0.49061 0.50116 0.51450 0.52024 0.52205 Eigenvalues --- 0.53455 0.53936 0.54280 0.55575 0.57211 Eigenvalues --- 0.59753 0.65905 1.26332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.36666463D-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: 0.18230 0.81770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 -0.00000 0.00000 -0.00000 3.34947 R2 3.18045 0.00000 -0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 -0.00000 0.00000 0.00000 1.82751 R6 2.66092 0.00000 -0.00000 0.00000 0.00000 2.66092 R7 2.56884 -0.00000 -0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 -0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 -0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 0.00000 -0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 -0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 -0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 -0.00000 -0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 0.00000 0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 0.00000 -0.00000 2.58864 R31 2.60985 0.00000 -0.00000 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1.78568 -0.00000 -0.00000 0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 -0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 -0.00000 -0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 -0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 -0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 -0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 -0.00000 0.00000 -0.00000 1.90752 A18 1.92154 -0.00000 -0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 -0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 -0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 -0.00000 -0.00000 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D94 -0.00409 -0.00000 -0.00000 0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 -0.00000 -0.00000 0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.339834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190249 5.354461 7.722086 2 9 0 -0.343968 7.429797 1.434545 3 9 0 2.934357 10.161157 4.812049 4 8 0 2.704664 5.928754 5.037161 5 1 0 1.758375 5.737555 4.980411 6 7 0 5.193148 6.071977 1.651781 7 7 0 4.919356 8.139120 2.531028 8 7 0 4.746123 7.191220 3.480022 9 7 0 1.870541 7.727014 8.747127 10 7 0 -0.083916 9.144900 15.957722 11 6 0 5.185191 7.417325 1.457193 12 6 0 4.908815 5.969090 2.937744 13 6 0 4.398230 7.547536 4.833189 14 6 0 2.893209 7.321132 5.129238 15 6 0 2.002703 8.103255 4.109071 16 6 0 1.188295 7.402133 3.213825 17 6 0 0.434990 8.117606 2.294418 18 6 0 0.419881 9.513693 2.277602 19 6 0 1.253704 10.206756 3.140445 20 6 0 2.034997 9.495771 4.012554 21 6 0 2.539989 7.843630 6.467126 22 6 0 2.190709 7.122126 7.591757 23 6 0 1.766251 5.502505 9.344084 24 6 0 1.638415 6.849375 9.728966 25 6 0 1.271639 7.319077 11.074102 26 6 0 1.088909 6.426555 12.139430 27 6 0 0.740247 6.891736 13.397836 28 6 0 0.569766 8.267092 13.607362 29 6 0 0.752290 9.169062 12.548992 30 6 0 1.100357 8.693406 11.295571 31 6 0 0.209392 8.751026 14.903716 32 1 0 5.387118 7.879730 0.500235 33 1 0 4.812943 5.058633 3.511183 34 1 0 1.162594 6.319540 3.176704 35 1 0 -0.287861 10.011850 1.614596 36 1 0 2.549538 8.921502 6.592723 37 1 0 1.620460 4.619414 9.951615 38 1 0 1.221023 5.359270 12.000108 39 1 0 0.600947 6.196377 14.218113 40 1 0 0.620253 10.232777 12.714074 41 1 0 1.242721 9.382992 10.471279 42 1 0 4.653354 8.595539 4.974138 43 1 0 4.975001 6.932534 5.528079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089601 0.000000 3 F 5.668010 5.441992 0.000000 4 O 2.793431 4.952387 4.244605 0.000000 5 H 2.801795 4.456086 4.580343 0.967079 0.000000 6 N 6.810347 5.705307 5.640109 4.204029 4.794714 7 N 6.492259 5.422914 3.637569 4.008901 4.664633 8 N 5.282166 5.490895 3.725228 2.861129 3.645676 9 N 2.604214 7.646323 4.747800 4.206347 4.261300 10 N 9.346922 14.626410 11.591755 11.720854 11.640678 11 C 7.243892 5.529220 4.883638 4.602720 5.194013 12 C 5.536993 5.655529 4.998493 3.044250 3.761831 13 C 4.246231 5.835503 2.995729 2.351643 3.204145 14 C 3.329385 4.913439 2.857979 1.408100 1.953898 15 C 4.543668 3.621257 2.365822 2.466284 2.532878 16 C 5.051859 2.348284 3.635280 2.791912 2.493319 17 C 6.338413 1.348792 4.094069 4.179131 3.824990 18 C 7.076427 2.374202 3.628390 5.068253 4.832801 19 C 6.738939 3.629621 2.370850 4.899400 4.859416 20 C 5.561940 4.071100 1.375056 3.771191 3.890688 21 C 2.809484 5.815096 2.875020 2.395552 2.693844 22 C 1.772463 6.665621 4.185152 2.866051 2.987152 23 C 1.683024 8.410011 6.603549 4.428532 4.370006 24 C 2.562588 8.547757 6.068232 4.898721 4.878453 25 C 3.992440 9.774636 7.074981 6.358555 6.314364 26 C 4.677101 10.846852 8.428728 7.300733 7.223189 27 C 6.056391 12.024366 9.445580 8.642174 8.556972 28 C 6.763569 12.235745 9.302489 9.136409 9.068386 29 C 6.318064 11.302998 8.099750 8.410646 8.370834 30 C 5.010611 10.046025 6.895934 7.027432 7.003663 31 C 8.187568 13.545125 10.547779 10.561274 10.485816 32 H 8.291687 5.824151 5.460099 5.620104 6.150502 33 H 4.969682 6.043888 5.590804 2.744186 3.456870 34 H 4.758986 2.556857 4.535584 2.447855 1.986712 35 H 8.070547 2.588931 4.541881 6.110715 5.812521 36 H 3.758767 6.099538 2.203549 3.376445 3.655545 37 H 2.415731 9.181379 7.671531 5.200166 5.097266 38 H 4.386445 10.879678 8.812595 7.141998 7.050389 39 H 6.740406 12.877647 10.470832 9.422692 9.321227 40 H 7.154216 11.662513 8.234210 9.044578 9.017310 41 H 4.968394 9.380571 5.957689 6.602930 6.610956 42 H 4.911485 6.233851 2.330747 3.303499 4.068048 43 H 3.880570 6.730210 3.885992 2.530416 3.474852 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007671 6.935776 6.024819 0.000000 10 N 15.554748 14.363858 13.521802 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014110 15.524604 12 C 1.321034 2.207841 1.346899 6.787514 14.301502 13 C 3.595904 2.433411 1.441892 4.662653 12.099439 14 C 4.352334 3.394859 2.483965 3.781496 11.377410 15 C 4.510355 3.316379 2.958693 4.655168 12.075990 16 C 4.499793 3.863959 3.574001 5.584661 12.925272 17 C 5.218969 4.490655 4.566149 6.621996 13.711691 18 C 5.917866 4.711576 5.055301 6.866688 13.694360 19 C 5.901842 4.252471 4.626636 6.161533 12.930558 20 C 5.222024 3.514960 3.597882 5.056850 12.136718 21 C 5.776293 4.608858 3.770339 2.379110 9.932250 22 C 6.738009 5.838730 4.841619 1.342862 8.902523 23 C 8.440346 7.956855 6.791069 2.305574 7.773697 24 C 8.858972 8.014881 6.987418 1.337213 6.858080 25 C 10.281713 9.325365 8.352152 2.437193 5.387105 26 C 11.267710 10.484589 9.431081 3.716162 4.831590 27 C 12.588493 11.709332 10.700457 4.858431 3.508419 28 C 13.005003 11.900440 11.007383 5.060196 2.592689 29 C 12.168088 10.898845 10.104889 4.217128 3.509881 30 C 10.799330 9.576492 8.753913 2.832254 4.831356 31 C 14.409334 13.252984 12.390146 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966653 16.445874 33 H 2.151464 3.234414 2.133861 6.572145 13.985461 34 H 4.316485 4.223865 3.700475 5.788937 13.148797 35 H 6.750218 5.609106 6.064385 7.794369 14.370750 36 H 6.286602 4.767129 4.184229 2.555249 9.730786 37 H 9.152119 8.850772 7.633182 3.342231 7.710917 38 H 11.107367 10.538914 9.400757 4.075532 5.629970 39 H 13.379704 12.609951 11.553302 5.821202 3.491284 40 H 12.672725 11.249894 10.561326 4.855794 3.492933 41 H 10.215295 8.838125 8.121291 2.471664 5.649576 42 H 4.206875 2.499572 2.052584 4.768001 11.974249 43 H 3.976661 3.231294 2.076978 4.542152 11.801045 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270066 1.550481 0.000000 15 C 4.198950 3.791063 2.563537 1.563796 0.000000 16 C 4.365909 3.996511 3.598217 2.565560 1.398677 17 C 4.873986 5.004508 4.741056 3.835807 2.398102 18 C 5.270294 5.757650 5.120944 4.365376 2.801596 19 C 5.105962 5.599887 4.452514 3.869121 2.433916 20 C 4.557798 4.674562 3.170794 2.590861 1.396230 21 C 5.681396 4.645619 2.492084 1.479092 2.432387 22 C 6.832784 5.511572 3.558626 2.568484 3.623129 23 C 8.806744 7.150846 5.608711 4.726771 5.850229 24 C 9.018005 7.588881 5.663271 4.791092 5.769587 25 C 10.383183 9.013981 6.984036 6.162054 7.047060 26 C 11.483525 9.973565 8.098726 7.293735 8.254273 27 C 12.751970 11.297866 9.336172 8.555077 9.452129 28 C 13.025009 11.745165 9.600052 8.841482 9.607168 29 C 12.072581 10.949549 8.686532 7.940474 8.598357 30 C 10.728837 9.580163 7.345160 6.566668 7.266932 31 C 14.399525 13.153259 10.973161 10.236596 10.961749 32 H 1.081832 3.133811 4.456764 5.287654 4.952567 33 H 3.149742 1.080257 2.848565 3.379701 4.186244 34 H 4.510337 3.770158 3.836830 2.794746 2.180994 35 H 6.058929 6.715659 6.196099 5.450860 3.887393 36 H 5.965139 5.257546 2.898518 2.195696 2.671532 37 H 9.627607 7.863160 6.518296 5.672256 6.813118 38 H 11.450034 9.802965 8.139280 7.338526 8.391004 39 H 13.614223 12.077090 10.213803 9.440719 10.382381 40 H 12.469274 11.495539 9.142865 8.436453 8.971740 41 H 10.032979 9.047051 6.716711 5.959260 6.533987 42 H 3.746991 3.333226 1.087780 2.178595 2.831366 43 H 4.105035 2.764496 1.092594 2.154980 3.495529 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806345 2.398041 1.385675 0.000000 20 C 2.395452 2.722380 2.370439 1.369851 0.000000 21 C 3.550488 4.681621 4.983582 4.278516 3.001585 22 C 4.499947 5.668803 6.090622 5.496098 4.297572 23 C 6.443810 7.636020 8.236353 7.802423 6.666604 24 C 6.554022 7.637352 8.006637 7.404634 6.311739 25 C 7.861158 8.855535 9.106056 8.442862 7.428740 26 C 8.979313 10.010571 10.355370 9.762110 8.738494 27 C 10.206632 11.175055 11.429651 10.791991 9.825523 28 C 10.447791 11.314734 11.399120 10.667071 9.783501 29 C 9.510914 10.313221 10.282545 9.478870 8.638452 30 C 8.184726 9.044060 9.080732 8.295771 7.386452 31 C 11.808104 12.627213 12.650879 11.898919 11.068193 32 H 5.022130 5.272499 5.522890 5.428708 5.117098 33 H 4.326486 5.477618 6.377169 6.269673 5.258949 34 H 1.083534 2.130933 3.400386 3.888452 3.398261 35 H 3.398117 2.138418 1.090246 2.177757 3.378196 36 H 3.946950 4.857261 4.848340 3.905033 2.692918 37 H 7.302609 8.501491 9.180732 8.817308 7.695657 38 H 9.020705 10.120607 10.603216 10.099149 9.031844 39 H 11.085719 12.078624 12.394078 11.799319 10.821087 40 H 9.929247 10.633791 10.463135 9.594598 8.846532 41 H 7.523124 8.313525 8.235927 7.376980 6.508114 42 H 4.065655 5.020349 5.102607 4.185220 2.931016 43 H 4.462671 5.698478 6.162556 5.501761 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024016 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334502 5.220159 4.265429 2.794416 29 C 6.476244 5.552764 4.974253 3.757488 2.422286 30 C 5.109652 4.168457 3.799154 2.478752 1.402557 31 C 8.799494 7.748786 6.624666 5.695298 4.224309 32 H 6.611447 7.815412 9.847616 10.014184 11.360377 33 H 4.654044 5.271166 6.595611 7.207302 8.651485 34 H 3.879039 4.603679 6.250482 6.590847 7.961148 35 H 6.020379 7.086626 9.181425 8.919349 9.958179 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835572 3.486787 1.081757 2.241121 2.944459 38 H 6.206899 4.845773 2.715189 2.748220 2.168154 39 H 8.157887 6.876987 5.059204 4.653513 3.405155 40 H 6.958288 6.195210 5.919934 4.625466 3.406385 41 H 4.481716 3.781778 4.074657 2.669610 2.150343 42 H 2.694567 3.884262 6.082652 5.894687 7.090481 43 H 2.764270 3.470877 5.186806 5.365368 6.680021 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492285 13.744732 13.969742 12.973687 11.643783 33 H 9.496646 10.848642 11.411905 10.726906 9.359037 34 H 8.963668 10.245845 10.627466 9.804484 8.459026 35 H 11.203659 12.232616 12.149327 11.016044 9.868472 36 H 6.254931 7.328237 7.317985 6.226438 4.926351 37 H 2.887013 4.220742 5.270105 5.310310 4.321359 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291633 9.443201 9.555947 8.539651 7.252164 43 H 7.685551 8.936884 9.298492 8.492736 7.167810 31 32 33 34 35 31 C 0.000000 32 H 15.330632 0.000000 33 H 12.830286 4.165822 0.000000 34 H 12.014305 5.238729 3.876443 0.000000 35 H 13.358056 6.163856 7.358641 4.263467 0.000000 36 H 8.635853 6.801143 5.435130 4.512539 5.832790 37 H 6.601866 10.683911 7.201668 6.999964 10.110685 38 H 4.578028 12.488240 9.222479 8.875697 11.479638 39 H 2.673873 14.626048 11.561734 11.056370 13.198350 40 H 2.675617 13.320574 11.359737 10.323226 11.138757 41 H 4.594959 10.902181 8.938093 7.912142 9.009938 42 H 10.879775 4.589836 3.830850 4.538320 6.140689 43 H 10.673355 5.132858 2.757831 4.520970 7.245360 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610163 2.214331 0.000000 39 H 8.328858 4.661462 2.450467 0.000000 40 H 6.550765 6.335728 4.962030 4.307555 0.000000 41 H 4.118731 4.806705 4.304431 4.960358 2.477848 42 H 2.674343 7.055728 8.462777 10.374442 8.879925 43 H 3.312450 6.014245 7.645566 9.756586 9.027401 41 42 43 41 H 0.000000 42 H 6.516983 0.000000 43 H 6.661073 1.782104 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149184 0.0583584 0.0551924 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6045532733 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000011 -0.000007 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 4.44D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1713 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1713 222. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000455 -0.000000088 -0.000000136 2 9 -0.000001361 0.000001034 0.000000638 3 9 0.000000252 -0.000000112 -0.000000041 4 8 -0.000000947 -0.000000073 -0.000000220 5 1 -0.000001025 0.000000216 0.000000008 6 7 -0.000001750 -0.000000604 -0.000000832 7 7 -0.000000872 -0.000000571 -0.000000669 8 7 -0.000001019 -0.000000609 -0.000000649 9 7 0.000000514 -0.000000018 -0.000000049 10 7 0.000002651 0.000000190 0.000000607 11 6 -0.000001407 -0.000000573 -0.000000733 12 6 -0.000001383 -0.000000574 -0.000000771 13 6 -0.000000592 -0.000000568 -0.000000522 14 6 -0.000000397 -0.000000080 -0.000000162 15 6 -0.000000495 0.000000139 0.000000147 16 6 -0.000000988 0.000000493 0.000000189 17 6 -0.000001025 0.000000649 0.000000401 18 6 -0.000000554 0.000000727 0.000000563 19 6 -0.000000163 0.000000505 0.000000366 20 6 -0.000000186 0.000000193 0.000000054 21 6 -0.000000036 -0.000000120 -0.000000175 22 6 0.000000022 0.000000040 0.000000134 23 6 0.000000026 0.000000027 -0.000000041 24 6 0.000000461 -0.000000044 0.000000175 25 6 0.000000954 0.000000082 0.000000188 26 6 0.000000967 0.000000044 0.000000181 27 6 0.000001389 0.000000107 0.000000329 28 6 0.000001846 0.000000103 0.000000397 29 6 0.000001839 0.000000123 0.000000425 30 6 0.000001403 0.000000056 0.000000302 31 6 0.000002292 0.000000176 0.000000594 32 1 -0.000001493 -0.000000613 -0.000000778 33 1 -0.000001581 -0.000000597 -0.000000764 34 1 -0.000001295 0.000000471 0.000000199 35 1 -0.000000633 0.000000973 0.000000725 36 1 0.000000302 -0.000000082 -0.000000034 37 1 -0.000000137 -0.000000005 -0.000000018 38 1 0.000000601 0.000000004 0.000000113 39 1 0.000001384 0.000000081 0.000000315 40 1 0.000002176 0.000000156 0.000000513 41 1 0.000001384 0.000000088 0.000000312 42 1 -0.000000163 -0.000000607 -0.000000558 43 1 -0.000000504 -0.000000740 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002651 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000031 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 40 DE= -8.19D-12 DEPred=-2.34D-11 R= 3.50D-01 Trust test= 3.50D-01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00276 0.00480 0.00695 0.01038 Eigenvalues --- 0.01152 0.01449 0.01536 0.01697 0.01787 Eigenvalues --- 0.01800 0.01838 0.01903 0.02040 0.02064 Eigenvalues --- 0.02069 0.02115 0.02128 0.02133 0.02168 Eigenvalues --- 0.02172 0.02182 0.02201 0.02209 0.02259 Eigenvalues --- 0.02339 0.02376 0.02411 0.02484 0.02507 Eigenvalues --- 0.02537 0.03992 0.04463 0.04832 0.05031 Eigenvalues --- 0.05486 0.06258 0.06686 0.07107 0.07353 Eigenvalues --- 0.07528 0.08462 0.09384 0.11442 0.12735 Eigenvalues --- 0.14836 0.15557 0.15831 0.15938 0.15957 Eigenvalues --- 0.15998 0.16006 0.16013 0.16019 0.16104 Eigenvalues --- 0.16172 0.16337 0.18645 0.20820 0.22026 Eigenvalues --- 0.22464 0.22981 0.23152 0.23467 0.23753 Eigenvalues --- 0.23897 0.24053 0.24265 0.24714 0.25002 Eigenvalues --- 0.25125 0.25247 0.25432 0.25795 0.26212 Eigenvalues --- 0.27494 0.28256 0.31562 0.33285 0.34253 Eigenvalues --- 0.34383 0.34712 0.34980 0.35232 0.35321 Eigenvalues --- 0.35356 0.35386 0.35443 0.35552 0.35759 Eigenvalues --- 0.35840 0.35972 0.36182 0.36615 0.39665 Eigenvalues --- 0.39905 0.40558 0.41162 0.41701 0.42385 Eigenvalues --- 0.43034 0.43611 0.44727 0.45518 0.45677 Eigenvalues --- 0.46516 0.46619 0.46674 0.47302 0.48603 Eigenvalues --- 0.49053 0.50026 0.51417 0.51810 0.52168 Eigenvalues --- 0.53450 0.53911 0.54266 0.55562 0.57277 Eigenvalues --- 0.59723 0.65887 1.26313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.30636497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.92359 0.07641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 -0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 -0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 -0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 -0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 -0.00000 -0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 -0.00000 0.00000 0.00000 2.04422 R35 2.78023 -0.00000 -0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 -0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 -0.00000 -0.00000 0.00000 0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 -0.00000 0.00000 0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 -0.00000 -0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 0.00000 -0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 -0.00000 -0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 -0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A23 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0.00000 0.00000 -3.13072 D78 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D79 -3.08416 -0.00000 0.00000 0.00001 0.00001 -3.08415 D80 0.05773 0.00000 0.00000 0.00001 0.00001 0.05774 D81 0.06794 0.00000 0.00000 0.00001 0.00001 0.06795 D82 -3.07336 0.00000 0.00000 0.00001 0.00002 -3.07334 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00241 0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 -0.00000 0.00000 0.00000 0.00000 -3.13427 D87 3.13911 -0.00000 -0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D93 3.13598 0.00000 -0.00000 -0.00000 -0.00000 3.13598 D94 -0.00409 0.00000 -0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 -0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 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 0.000018 0.000004 NO Predicted change in Energy=-5.473916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190255 5.354459 7.722086 2 9 0 -0.343994 7.429804 1.434584 3 9 0 2.934383 10.161152 4.812046 4 8 0 2.704679 5.928750 5.037163 5 1 0 1.758389 5.737553 4.980414 6 7 0 5.193136 6.071977 1.651762 7 7 0 4.919355 8.139119 2.531017 8 7 0 4.746128 7.191216 3.480009 9 7 0 1.870557 7.727013 8.747128 10 7 0 -0.083948 9.144904 15.957708 11 6 0 5.185180 7.417326 1.457177 12 6 0 4.908813 5.969087 2.937727 13 6 0 4.398246 7.547529 4.833180 14 6 0 2.893227 7.321128 5.129239 15 6 0 2.002713 8.103254 4.109081 16 6 0 1.188291 7.402134 3.213845 17 6 0 0.434978 8.117609 2.294447 18 6 0 0.419873 9.513697 2.277632 19 6 0 1.253709 10.206757 3.140465 20 6 0 2.035011 9.495769 4.012563 21 6 0 2.540013 7.843626 6.467129 22 6 0 2.190726 7.122124 7.591758 23 6 0 1.766251 5.502505 9.344083 24 6 0 1.638421 6.849376 9.728965 25 6 0 1.271639 7.319079 11.074099 26 6 0 1.088913 6.426558 12.139429 27 6 0 0.740243 6.891740 13.397833 28 6 0 0.569751 8.267095 13.607354 29 6 0 0.752270 9.169064 12.548982 30 6 0 1.100345 8.693407 11.295563 31 6 0 0.209368 8.751030 14.903705 32 1 0 5.387102 7.879733 0.500220 33 1 0 4.812943 5.058629 3.511165 34 1 0 1.162585 6.319541 3.176724 35 1 0 -0.287878 10.011856 1.614637 36 1 0 2.549569 8.921498 6.592726 37 1 0 1.620450 4.619415 9.951612 38 1 0 1.221037 5.359274 12.000110 39 1 0 0.600947 6.196383 14.218110 40 1 0 0.620224 10.232778 12.714061 41 1 0 1.242705 9.382992 10.471270 42 1 0 4.653373 8.595532 4.974129 43 1 0 4.975020 6.932525 5.528064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089581 0.000000 3 F 5.668011 5.441991 0.000000 4 O 2.793431 4.952387 4.244605 0.000000 5 H 2.801792 4.456079 4.580343 0.967078 0.000000 6 N 6.810357 5.705319 5.640099 4.204030 4.794711 7 N 6.492266 5.422927 3.637558 4.008902 4.664630 8 N 5.282175 5.490904 3.725220 2.861130 3.645673 9 N 2.604214 7.646297 4.747802 4.206347 4.261299 10 N 9.346922 14.626358 11.591759 11.720854 11.640672 11 C 7.243899 5.529234 4.883627 4.602721 5.194009 12 C 5.537004 5.655538 4.998485 3.044251 3.761828 13 C 4.246240 5.835508 2.995725 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543660 3.621257 2.365822 2.466284 2.532875 16 C 5.051845 2.348283 3.635280 2.791913 2.493312 17 C 6.338396 1.348791 4.094069 4.179131 3.824984 18 C 7.076411 2.374202 3.628390 5.068254 4.832797 19 C 6.738929 3.629622 2.370850 4.899400 4.859414 20 C 5.561934 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815088 2.875022 2.395552 2.693845 22 C 1.772463 6.665604 4.185154 2.866051 2.987151 23 C 1.683024 8.409982 6.603551 4.428532 4.370002 24 C 2.562588 8.547726 6.068234 4.898721 4.878450 25 C 3.992440 9.774599 7.074984 6.358555 6.314361 26 C 4.677100 10.846817 8.428730 7.300733 7.223187 27 C 6.056390 12.024326 9.445583 8.642173 8.556969 28 C 6.763568 12.235698 9.302493 9.136408 9.068381 29 C 6.318064 11.302950 8.099755 8.410646 8.370828 30 C 5.010610 10.045981 6.895938 7.027432 7.003657 31 C 8.187567 13.545076 10.547783 10.561274 10.485811 32 H 8.291694 5.824167 5.460087 5.620105 6.150499 33 H 4.969695 6.043894 5.590798 2.744186 3.456867 34 H 4.758971 2.556856 4.535584 2.447857 1.986703 35 H 8.070528 2.588931 4.541881 6.110715 5.812515 36 H 3.758767 6.099532 2.203552 3.376445 3.655547 37 H 2.415731 9.181345 7.671533 5.200166 5.097261 38 H 4.386444 10.879649 8.812596 7.141998 7.050388 39 H 6.740406 12.877608 10.470834 9.422692 9.321225 40 H 7.154215 11.662460 8.234215 9.044577 9.017304 41 H 4.968393 9.380525 5.957694 6.602929 6.610949 42 H 4.911493 6.233857 2.330743 3.303499 4.068048 43 H 3.880585 6.730213 3.885990 2.530415 3.474852 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007677 6.935780 6.024826 0.000000 10 N 15.554762 14.363868 13.521816 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014113 15.524614 12 C 1.321034 2.207841 1.346899 6.787521 14.301517 13 C 3.595904 2.433411 1.441892 4.662661 12.099455 14 C 4.352334 3.394859 2.483964 3.781496 11.377411 15 C 4.510355 3.316380 2.958694 4.655158 12.075974 16 C 4.499800 3.863967 3.574007 5.584644 12.925242 17 C 5.218977 4.490664 4.566155 6.621974 13.711650 18 C 5.917871 4.711583 5.055305 6.866666 13.694318 19 C 5.901841 4.252472 4.626637 6.161517 12.930529 20 C 5.222020 3.514957 3.597879 5.056841 12.136704 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738014 5.838733 4.841625 1.342862 8.902523 23 C 8.440358 7.956863 6.791080 2.305574 7.773696 24 C 8.858981 8.014888 6.987427 1.337213 6.858080 25 C 10.281724 9.325372 8.352163 2.437193 5.387104 26 C 11.267721 10.484595 9.431091 3.716162 4.831590 27 C 12.588504 11.709339 10.700468 4.858431 3.508419 28 C 13.005015 11.900449 11.007395 5.060196 2.592690 29 C 12.168099 10.898854 10.104902 4.217128 3.509881 30 C 10.799340 9.576500 8.753925 2.832255 4.831356 31 C 14.409347 13.252994 12.390159 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445881 33 H 2.151464 3.234414 2.133861 6.572155 13.985480 34 H 4.316497 4.223876 3.700484 5.788920 13.148767 35 H 6.750225 5.609115 6.064391 7.794342 14.370696 36 H 6.286600 4.767125 4.184226 2.555250 9.730788 37 H 9.152133 8.850782 7.633195 3.342231 7.710916 38 H 11.107377 10.538920 9.400766 4.075532 5.629970 39 H 13.379716 12.609958 11.553313 5.821202 3.491284 40 H 12.672736 11.249903 10.561339 4.855795 3.492933 41 H 10.215304 8.838133 8.121303 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768009 11.974265 43 H 3.976661 3.231294 2.076978 4.542167 11.801071 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198951 3.791062 2.563538 1.563796 0.000000 16 C 4.365917 3.996517 3.598221 2.565561 1.398677 17 C 4.873996 5.004513 4.741060 3.835808 2.398103 18 C 5.270301 5.757653 5.120947 4.365376 2.801596 19 C 5.105962 5.599887 4.452515 3.869121 2.433917 20 C 4.557794 4.674559 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432383 22 C 6.832787 5.511579 3.558633 2.568484 3.623121 23 C 8.806753 7.150860 5.608722 4.726772 5.850218 24 C 9.018012 7.588892 5.663282 4.791092 5.769576 25 C 10.383190 9.013993 6.984048 6.162054 7.047047 26 C 11.483533 9.973577 8.098736 7.293735 8.254261 27 C 12.751979 11.297879 9.336183 8.555078 9.452116 28 C 13.025018 11.745179 9.600066 8.841483 9.607154 29 C 12.072589 10.949563 8.686548 7.940475 8.598342 30 C 10.728844 9.580176 7.345174 6.566668 7.266917 31 C 14.399534 13.153274 10.973176 10.236596 10.961734 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379701 4.186244 34 H 4.510349 3.770168 3.836835 2.794748 2.180994 35 H 6.058939 6.715664 6.196102 5.450860 3.887393 36 H 5.965135 5.257545 2.898516 2.195695 2.671529 37 H 9.627618 7.863176 6.518309 5.672257 6.813107 38 H 11.450041 9.802977 8.139288 7.338525 8.390994 39 H 13.614232 12.077104 10.213814 9.440719 10.382369 40 H 12.469283 11.495554 9.142882 8.436454 8.971723 41 H 10.032986 9.047063 6.716726 5.959261 6.533971 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764496 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806345 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681614 4.983574 4.278511 3.001582 22 C 4.499934 5.668787 6.090606 5.496087 4.297566 23 C 6.443791 7.635995 8.236330 7.802407 6.666595 24 C 6.554002 7.637326 8.006611 7.404616 6.311729 25 C 7.861134 8.855504 9.106025 8.442840 7.428728 26 C 8.979291 10.010542 10.355341 9.762091 8.738484 27 C 10.206608 11.175022 11.429618 10.791968 9.825511 28 C 10.447764 11.314697 11.399082 10.667045 9.783487 29 C 9.510885 10.313182 10.282504 9.478841 8.638437 30 C 8.184698 9.044023 9.080694 8.295745 7.386439 31 C 11.808075 12.627174 12.650838 11.898891 11.068179 32 H 5.022138 5.272510 5.522897 5.428708 5.117093 33 H 4.326490 5.477622 6.377170 6.269672 5.258947 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857256 4.848334 3.905029 2.692916 37 H 7.302588 8.501464 9.180706 8.817291 7.695648 38 H 9.020687 10.120583 10.603192 10.099132 9.031835 39 H 11.085696 12.078593 12.394047 11.799298 10.821076 40 H 9.929216 10.633748 10.463090 9.594567 8.846517 41 H 7.523095 8.313486 8.235887 7.376951 6.508099 42 H 4.065660 5.020355 5.102612 4.185223 2.931017 43 H 4.462673 5.698481 6.162558 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024016 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974253 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815415 9.847624 10.014189 11.360383 33 H 4.654046 5.271174 6.595627 7.207316 8.651500 34 H 3.879034 4.603666 6.250462 6.590827 7.961124 35 H 6.020371 7.086608 9.181396 8.919318 9.958141 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486786 1.081757 2.241121 2.944458 38 H 6.206898 4.845772 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481718 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884268 6.082662 5.894697 7.090493 43 H 2.764274 3.470890 5.186826 5.365387 6.680043 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492291 13.744739 13.969749 12.973693 11.643788 33 H 9.496661 10.848658 11.411922 10.726923 9.359052 34 H 8.963646 10.245821 10.627439 9.804456 8.458999 35 H 11.203623 12.232574 12.149279 11.015993 9.868425 36 H 6.254931 7.328237 7.317987 6.226440 4.926354 37 H 2.887013 4.220742 5.270103 5.310309 4.321358 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291643 9.443213 9.555962 8.539668 7.252180 43 H 7.685570 8.936905 9.298516 8.492763 7.167836 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830304 4.165822 0.000000 34 H 12.014277 5.238742 3.876450 0.000000 35 H 13.358004 6.163868 7.358645 4.263467 0.000000 36 H 8.635854 6.801139 5.435130 4.512535 5.832783 37 H 6.601865 10.683921 7.201686 6.999941 10.110653 38 H 4.578029 12.488246 9.222493 8.875678 11.479608 39 H 2.673873 14.626055 11.561751 11.056347 13.198311 40 H 2.675617 13.320580 11.359754 10.323195 11.138701 41 H 4.594959 10.902185 8.938108 7.912114 9.009889 42 H 10.879790 4.589836 3.830850 4.538326 6.140694 43 H 10.673381 5.132858 2.757832 4.520975 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610162 2.214332 0.000000 39 H 8.328858 4.661461 2.450467 0.000000 40 H 6.550768 6.335726 4.962030 4.307555 0.000000 41 H 4.118734 4.806704 4.304431 4.960358 2.477848 42 H 2.674341 7.055740 8.462783 10.374452 8.879944 43 H 3.312451 6.014266 7.645580 9.756605 9.027429 41 42 43 41 H 0.000000 42 H 6.517001 0.000000 43 H 6.661100 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049057220 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000002 0.000002 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2045 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2908 229. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000445 -0.000000060 -0.000000100 2 9 -0.000001403 0.000000994 0.000000599 3 9 0.000000228 -0.000000114 -0.000000047 4 8 -0.000000894 -0.000000074 -0.000000258 5 1 -0.000001020 0.000000221 0.000000030 6 7 -0.000001731 -0.000000628 -0.000000816 7 7 -0.000000903 -0.000000566 -0.000000643 8 7 -0.000000948 -0.000000572 -0.000000678 9 7 0.000000511 -0.000000035 0.000000125 10 7 0.000002667 0.000000191 0.000000621 11 6 -0.000001401 -0.000000577 -0.000000739 12 6 -0.000001437 -0.000000604 -0.000000743 13 6 -0.000000506 -0.000000539 -0.000000541 14 6 -0.000000591 -0.000000097 -0.000000211 15 6 -0.000000521 0.000000167 0.000000043 16 6 -0.000000943 0.000000476 0.000000241 17 6 -0.000000970 0.000000800 0.000000473 18 6 -0.000000612 0.000000673 0.000000515 19 6 -0.000000188 0.000000488 0.000000325 20 6 -0.000000142 0.000000129 0.000000152 21 6 -0.000000036 -0.000000082 -0.000000058 22 6 0.000000028 -0.000000016 -0.000000057 23 6 -0.000000014 -0.000000014 -0.000000006 24 6 0.000000453 0.000000035 0.000000080 25 6 0.000000948 0.000000032 0.000000195 26 6 0.000000946 0.000000056 0.000000197 27 6 0.000001382 0.000000077 0.000000295 28 6 0.000001838 0.000000123 0.000000414 29 6 0.000001841 0.000000124 0.000000426 30 6 0.000001398 0.000000078 0.000000313 31 6 0.000002294 0.000000170 0.000000566 32 1 -0.000001485 -0.000000605 -0.000000784 33 1 -0.000001563 -0.000000592 -0.000000783 34 1 -0.000001278 0.000000474 0.000000179 35 1 -0.000000587 0.000000977 0.000000722 36 1 0.000000304 -0.000000095 -0.000000020 37 1 -0.000000096 0.000000011 -0.000000016 38 1 0.000000608 0.000000018 0.000000120 39 1 0.000001389 0.000000080 0.000000320 40 1 0.000002190 0.000000156 0.000000516 41 1 0.000001400 0.000000089 0.000000317 42 1 -0.000000192 -0.000000624 -0.000000563 43 1 -0.000000522 -0.000000747 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000011 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 41 DE= -2.41D-11 DEPred=-5.47D-12 R= 4.40D+00 Trust test= 4.40D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00039 0.00327 0.00490 0.00619 0.01040 Eigenvalues --- 0.01139 0.01471 0.01521 0.01700 0.01786 Eigenvalues --- 0.01788 0.01822 0.01855 0.02043 0.02059 Eigenvalues --- 0.02065 0.02100 0.02128 0.02132 0.02169 Eigenvalues --- 0.02174 0.02177 0.02201 0.02209 0.02223 Eigenvalues --- 0.02304 0.02379 0.02412 0.02469 0.02495 Eigenvalues --- 0.02524 0.04021 0.04473 0.04818 0.05039 Eigenvalues --- 0.05471 0.06290 0.06668 0.07150 0.07362 Eigenvalues --- 0.07534 0.08462 0.09383 0.11340 0.12692 Eigenvalues --- 0.14757 0.15640 0.15808 0.15927 0.15955 Eigenvalues --- 0.15998 0.16006 0.16012 0.16020 0.16095 Eigenvalues --- 0.16192 0.16325 0.18680 0.20763 0.22014 Eigenvalues --- 0.22449 0.22940 0.23114 0.23488 0.23758 Eigenvalues --- 0.23912 0.24061 0.24263 0.24730 0.25011 Eigenvalues --- 0.25131 0.25250 0.25450 0.25791 0.26241 Eigenvalues --- 0.27450 0.28269 0.31570 0.33112 0.34199 Eigenvalues --- 0.34403 0.34713 0.34979 0.35231 0.35320 Eigenvalues --- 0.35352 0.35379 0.35443 0.35553 0.35776 Eigenvalues --- 0.35848 0.35948 0.36325 0.36660 0.39653 Eigenvalues --- 0.39816 0.40727 0.41206 0.41714 0.42385 Eigenvalues --- 0.42929 0.43571 0.44753 0.45516 0.45688 Eigenvalues --- 0.46529 0.46641 0.46681 0.47304 0.48616 Eigenvalues --- 0.49047 0.50088 0.51410 0.51830 0.52210 Eigenvalues --- 0.53418 0.53992 0.54247 0.55581 0.57267 Eigenvalues --- 0.59740 0.65886 1.26300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.80866582D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.87382342D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 0.00000 0.00000 0.00000 3.18045 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 0.00000 0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 -0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04422 -0.00000 0.00000 0.00000 0.00000 2.04422 R35 2.78023 -0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 -0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A23 1.95679 0.00000 0.00000 0.00000 0.00000 1.95679 A24 1.93388 0.00000 0.00000 0.00000 0.00000 1.93388 A25 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A26 1.85190 -0.00000 0.00000 -0.00000 -0.00000 1.85190 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A29 2.05914 -0.00000 0.00000 -0.00000 -0.00000 2.05914 A30 2.07354 0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 -0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 -0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 -0.00000 0.00000 0.00000 0.00000 2.07840 A37 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 -0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 -0.00000 0.00000 -0.00000 -0.00000 2.07150 A40 2.04603 -0.00000 0.00000 -0.00000 -0.00000 2.04603 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A43 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A44 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 A45 2.01183 -0.00000 0.00000 -0.00000 -0.00000 2.01183 A46 1.96698 -0.00000 0.00000 -0.00000 -0.00000 1.96698 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A49 1.95070 -0.00000 0.00000 0.00000 0.00000 1.95070 A50 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A51 2.23415 -0.00000 0.00000 0.00000 0.00000 2.23415 A52 1.99519 0.00000 0.00000 -0.00000 -0.00000 1.99518 A53 2.10024 -0.00000 0.00000 -0.00000 -0.00000 2.10024 A54 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A56 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A57 2.08057 0.00000 0.00000 -0.00000 -0.00000 2.08057 A58 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A59 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06866 A61 2.08931 0.00000 0.00000 0.00000 0.00000 2.08931 A62 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 -0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A65 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A66 2.09358 -0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A68 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A69 2.10037 0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A72 2.09744 -0.00000 0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 0.00000 0.00000 3.08056 D3 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D4 3.13672 0.00000 0.00000 0.00001 0.00001 3.13672 D5 -2.88444 -0.00000 0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78185 -0.00000 0.00000 -0.00000 -0.00000 -0.78186 D7 1.29855 -0.00000 0.00000 -0.00000 -0.00000 1.29855 D8 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D9 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D10 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D11 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D12 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D13 -3.11439 0.00000 0.00000 0.00000 0.00000 -3.11439 D14 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D15 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D16 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13795 -0.00000 0.00000 -0.00000 -0.00000 -3.13795 D18 3.11282 -0.00000 0.00000 -0.00000 -0.00000 3.11282 D19 -0.03058 -0.00000 0.00000 -0.00000 -0.00000 -0.03058 D20 1.78150 -0.00000 0.00000 0.00000 0.00000 1.78150 D21 -0.33489 0.00000 0.00000 0.00000 0.00000 -0.33489 D22 -2.41204 0.00000 0.00000 0.00000 0.00000 -2.41204 D23 -1.32249 -0.00000 0.00000 0.00000 0.00000 -1.32248 D24 2.84432 0.00000 0.00000 0.00000 0.00000 2.84432 D25 0.76717 0.00000 0.00000 0.00000 0.00000 0.76717 D26 0.01008 -0.00000 0.00000 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-3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 -0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 -0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 0.00000 0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12301 -0.00000 0.00000 0.00001 0.00001 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 -0.00000 0.00000 0.00000 0.00000 3.13518 D77 -3.13072 -0.00000 0.00000 -0.00001 -0.00001 -3.13073 D78 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D79 -3.08415 -0.00000 0.00000 -0.00006 -0.00006 -3.08421 D80 0.05774 -0.00000 0.00000 -0.00006 -0.00006 0.05769 D81 0.06795 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-0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-2.934610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190280 5.354457 7.722092 2 9 0 -0.344004 7.429778 1.434600 3 9 0 2.934372 10.161151 4.812044 4 8 0 2.704697 5.928747 5.037165 5 1 0 1.758408 5.737543 4.980421 6 7 0 5.193138 6.071996 1.651752 7 7 0 4.919348 8.139135 2.531011 8 7 0 4.746130 7.191229 3.480003 9 7 0 1.870564 7.727010 8.747128 10 7 0 -0.083964 9.144914 15.957699 11 6 0 5.185173 7.417345 1.457169 12 6 0 4.908821 5.969102 2.937718 13 6 0 4.398251 7.547539 4.833175 14 6 0 2.893235 7.321127 5.129240 15 6 0 2.002711 8.103246 4.109085 16 6 0 1.188290 7.402120 3.213854 17 6 0 0.434967 8.117590 2.294459 18 6 0 0.419853 9.513677 2.277643 19 6 0 1.253688 10.206743 3.140471 20 6 0 2.035000 9.495761 4.012566 21 6 0 2.540021 7.843624 6.467130 22 6 0 2.190739 7.122121 7.591761 23 6 0 1.766271 5.502503 9.344087 24 6 0 1.638430 6.849373 9.728966 25 6 0 1.271641 7.319078 11.074099 26 6 0 1.088849 6.426555 12.139415 27 6 0 0.740175 6.891739 13.397816 28 6 0 0.569744 8.267100 13.607349 29 6 0 0.752329 9.169072 12.548991 30 6 0 1.100408 8.693412 11.295575 31 6 0 0.209356 8.751037 14.903698 32 1 0 5.387087 7.879755 0.500211 33 1 0 4.812959 5.058643 3.511155 34 1 0 1.162590 6.319527 3.176734 35 1 0 -0.287905 10.011831 1.614651 36 1 0 2.549571 8.921497 6.592726 37 1 0 1.620479 4.619411 9.951618 38 1 0 1.220920 5.359265 12.000086 39 1 0 0.600826 6.196379 14.218083 40 1 0 0.620331 10.232790 12.714079 41 1 0 1.242818 9.382999 10.471292 42 1 0 4.653372 8.595543 4.974125 43 1 0 4.975032 6.932537 5.528056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089577 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801790 4.456079 4.580343 0.967078 0.000000 6 N 6.810363 5.705319 5.640094 4.204032 4.794712 7 N 6.492270 5.422931 3.637553 4.008903 4.664633 8 N 5.282180 5.490906 3.725216 2.861130 3.645675 9 N 2.604213 7.646288 4.747802 4.206347 4.261295 10 N 9.346924 14.626336 11.591753 11.720854 11.640668 11 C 7.243904 5.529237 4.883621 4.602723 5.194012 12 C 5.537011 5.655538 4.998481 3.044252 3.761829 13 C 4.246243 5.835509 2.995723 2.351643 3.204144 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543659 3.621257 2.365822 2.466284 2.532875 16 C 5.051843 2.348283 3.635280 2.791913 2.493313 17 C 6.338393 1.348791 4.094069 4.179131 3.824985 18 C 7.076408 2.374202 3.628390 5.068254 4.832797 19 C 6.738927 3.629622 2.370850 4.899400 4.859414 20 C 5.561933 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815086 2.875022 2.395552 2.693844 22 C 1.772462 6.665598 4.185155 2.866052 2.987149 23 C 1.683024 8.409972 6.603551 4.428533 4.369999 24 C 2.562588 8.547714 6.068234 4.898722 4.878446 25 C 3.992441 9.774584 7.074983 6.358556 6.314356 26 C 4.677102 10.846777 8.428733 7.300735 7.223173 27 C 6.056392 12.024286 9.445584 8.642175 8.556956 28 C 6.763570 12.235679 9.302488 9.136409 9.068377 29 C 6.318065 11.302954 8.099746 8.410646 8.370832 30 C 5.010611 10.045990 6.895931 7.027432 7.003662 31 C 8.187569 13.545055 10.547778 10.561274 10.485806 32 H 8.291699 5.824172 5.460080 5.620107 6.150501 33 H 4.969702 6.043892 5.590795 2.744186 3.456867 34 H 4.758969 2.556856 4.535584 2.447857 1.986703 35 H 8.070524 2.588930 4.541881 6.110715 5.812516 36 H 3.758767 6.099530 2.203553 3.376445 3.655547 37 H 2.415730 9.181337 7.671533 5.200167 5.097258 38 H 4.386447 10.879591 8.812604 7.142001 7.050368 39 H 6.740407 12.877554 10.470837 9.422693 9.321208 40 H 7.154216 11.662480 8.234202 9.044577 9.017312 41 H 4.968393 9.380558 5.957681 6.602929 6.610963 42 H 4.911495 6.233860 2.330743 3.303499 4.068048 43 H 3.880590 6.730214 3.885990 2.530414 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007680 6.935781 6.024828 0.000000 10 N 15.554767 14.363868 13.521820 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014115 15.524615 12 C 1.321034 2.207841 1.346899 6.787525 14.301525 13 C 3.595904 2.433411 1.441892 4.662665 12.099459 14 C 4.352333 3.394859 2.483964 3.781496 11.377409 15 C 4.510353 3.316380 2.958693 4.655154 12.075966 16 C 4.499800 3.863970 3.574009 5.584637 12.925229 17 C 5.218976 4.490667 4.566156 6.621966 13.711631 18 C 5.917868 4.711584 5.055305 6.866658 13.694297 19 C 5.901837 4.252471 4.626635 6.161511 12.930512 20 C 5.222016 3.514955 3.597877 5.056837 12.136693 21 C 5.776293 4.608857 3.770340 2.379110 9.932249 22 C 6.738016 5.838734 4.841627 1.342862 8.902522 23 C 8.440365 7.956868 6.791086 2.305574 7.773699 24 C 8.858987 8.014891 6.987433 1.337213 6.858080 25 C 10.281730 9.325375 8.352168 2.437192 5.387105 26 C 11.267740 10.484612 9.431111 3.716163 4.831590 27 C 12.588522 11.709353 10.700486 4.858431 3.508419 28 C 13.005020 11.900450 11.007400 5.060195 2.592690 29 C 12.168093 10.898842 10.104893 4.217126 3.509881 30 C 10.799332 9.576488 8.753914 2.832252 4.831356 31 C 14.409352 13.252994 12.390163 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445880 33 H 2.151464 3.234414 2.133861 6.572160 13.985490 34 H 4.316499 4.223881 3.700487 5.788914 13.148756 35 H 6.750222 5.609117 6.064391 7.794333 14.370671 36 H 6.286599 4.767123 4.184225 2.555249 9.730784 37 H 9.152140 8.850785 7.633200 3.342231 7.710922 38 H 11.107409 10.538949 9.400799 4.075535 5.629970 39 H 13.379741 12.609980 11.553339 5.821203 3.491284 40 H 12.672721 11.249881 10.561320 4.855792 3.492933 41 H 10.215285 8.838107 8.121279 2.471660 5.649576 42 H 4.206875 2.499572 2.052584 4.768011 11.974267 43 H 3.976661 3.231294 2.076979 4.542174 11.801082 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550480 0.000000 15 C 4.198950 3.791060 2.563538 1.563796 0.000000 16 C 4.365919 3.996516 3.598222 2.565561 1.398677 17 C 4.873997 5.004512 4.741061 3.835807 2.398103 18 C 5.270300 5.757651 5.120948 4.365376 2.801596 19 C 5.105959 5.599884 4.452516 3.869121 2.433917 20 C 4.557790 4.674555 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492086 1.479092 2.432382 22 C 6.832789 5.511582 3.558635 2.568484 3.623119 23 C 8.806758 7.150868 5.608727 4.726773 5.850215 24 C 9.018016 7.588899 5.663287 4.791093 5.769572 25 C 10.383194 9.014000 6.984054 6.162054 7.047042 26 C 11.483549 9.973599 8.098758 7.293738 8.254249 27 C 12.751993 11.297899 9.336202 8.555080 9.452104 28 C 13.025020 11.745187 9.600071 8.841482 9.607146 29 C 12.072579 10.949557 8.686537 7.940471 8.598340 30 C 10.728834 9.580169 7.345162 6.566664 7.266917 31 C 14.399536 13.153282 10.973180 10.236595 10.961726 32 H 1.081832 3.133811 4.456764 5.287653 4.952567 33 H 3.149742 1.080257 2.848565 3.379700 4.186241 34 H 4.510353 3.770169 3.836837 2.794748 2.180994 35 H 6.058938 6.715662 6.196103 5.450860 3.887393 36 H 5.965133 5.257544 2.898516 2.195695 2.671528 37 H 9.627623 7.863183 6.518313 5.672257 6.813104 38 H 11.450070 9.803012 8.139324 7.338533 8.390979 39 H 13.614254 12.077132 10.213841 9.440723 10.382353 40 H 12.469263 11.495539 9.142861 8.436448 8.971725 41 H 10.032964 9.047044 6.716698 5.959254 6.533979 42 H 3.746991 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550480 4.681612 4.983572 4.278510 3.001581 22 C 4.499930 5.668783 6.090602 5.496084 4.297564 23 C 6.443785 7.635988 8.236322 7.802402 6.666592 24 C 6.553994 7.637316 8.006602 7.404609 6.311725 25 C 7.861125 8.855491 9.106011 8.442830 7.428722 26 C 8.979268 10.010510 10.355309 9.762069 8.738473 27 C 10.206585 11.174990 11.429585 10.791946 9.825499 28 C 10.447752 11.314681 11.399064 10.667030 9.783478 29 C 9.510886 10.313184 10.282504 9.478838 8.638433 30 C 8.184703 9.044030 9.080698 8.295745 7.386437 31 C 11.808062 12.627156 12.650818 11.898875 11.068169 32 H 5.022140 5.272512 5.522897 5.428704 5.117089 33 H 4.326488 5.477619 6.377167 6.269669 5.258944 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848332 3.905027 2.692915 37 H 7.302583 8.501457 9.180699 8.817286 7.695645 38 H 9.020654 10.120538 10.603149 10.099104 9.031822 39 H 11.085665 12.078550 12.394004 11.799269 10.821061 40 H 9.929226 10.633763 10.463102 9.594571 8.846515 41 H 7.523115 8.313512 8.235911 7.376965 6.508104 42 H 4.065662 5.020357 5.102614 4.185225 2.931018 43 H 4.462674 5.698481 6.162559 5.501763 4.184570 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024019 4.730659 3.021031 2.508202 1.401752 27 C 7.223569 5.988948 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220160 4.265430 2.794416 29 C 6.476240 5.552762 4.974255 3.757488 2.422286 30 C 5.109648 4.168455 3.799155 2.478752 1.402557 31 C 8.799493 7.748785 6.624668 5.695299 4.224309 32 H 6.611445 7.815416 9.847628 10.014192 11.360385 33 H 4.654047 5.271179 6.595637 7.207325 8.651510 34 H 3.879032 4.603662 6.250456 6.590820 7.961115 35 H 6.020369 7.086603 9.181387 8.919306 9.958125 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835572 3.486786 1.081757 2.241121 2.944461 38 H 6.206905 4.845776 2.715190 2.748222 2.168154 39 H 8.157890 6.876988 5.059205 4.653514 3.405155 40 H 6.958283 6.195207 5.919936 4.625466 3.406385 41 H 4.481710 3.781775 4.074659 2.669610 2.150343 42 H 2.694568 3.884269 6.082666 5.894701 7.090497 43 H 2.764276 3.470894 5.186834 5.365397 6.680053 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492306 13.744751 13.969749 12.973682 11.643777 33 H 9.496686 10.848681 11.411933 10.726920 9.359048 34 H 8.963623 10.245798 10.627428 9.804459 8.459005 35 H 11.203585 12.232535 12.149257 11.015994 9.868431 36 H 6.254934 7.328239 7.317984 6.226433 4.926346 37 H 2.887014 4.220745 5.270109 5.310315 4.321363 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291665 9.443232 9.555964 8.539653 7.252163 43 H 7.685604 8.936935 9.298527 8.492752 7.167822 31 32 33 34 35 31 C 0.000000 32 H 15.330638 0.000000 33 H 12.830315 4.165823 0.000000 34 H 12.014265 5.238747 3.876449 0.000000 35 H 13.357980 6.163867 7.358641 4.263467 0.000000 36 H 8.635851 6.801137 5.435130 4.512534 5.832781 37 H 6.601871 10.683926 7.201695 6.999936 10.110645 38 H 4.578028 12.488272 9.222531 8.875643 11.479555 39 H 2.673873 14.626074 11.561782 11.056316 13.198258 40 H 2.675617 13.320559 11.359742 10.323207 11.138717 41 H 4.594959 10.902163 8.938091 7.912134 9.009919 42 H 10.879792 4.589836 3.830850 4.538328 6.140697 43 H 10.673391 5.132858 2.757832 4.520975 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610170 2.214329 0.000000 39 H 8.328862 4.661463 2.450466 0.000000 40 H 6.550757 6.335733 4.962030 4.307555 0.000000 41 H 4.118721 4.806709 4.304431 4.960357 2.477848 42 H 2.674340 7.055742 8.462822 10.374482 8.879915 43 H 3.312453 6.014273 7.645634 9.756648 9.027404 41 42 43 41 H 0.000000 42 H 6.516963 0.000000 43 H 6.661064 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149175 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050295455 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000054 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2908 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2908 229. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000438 -0.000000050 -0.000000150 2 9 -0.000001386 0.000001008 0.000000618 3 9 0.000000218 -0.000000124 -0.000000079 4 8 -0.000000923 -0.000000042 -0.000000224 5 1 -0.000001027 0.000000209 -0.000000000 6 7 -0.000001717 -0.000000606 -0.000000810 7 7 -0.000000919 -0.000000580 -0.000000638 8 7 -0.000000941 -0.000000568 -0.000000642 9 7 0.000000473 0.000000009 0.000000103 10 7 0.000002663 0.000000188 0.000000614 11 6 -0.000001391 -0.000000606 -0.000000744 12 6 -0.000001462 -0.000000584 -0.000000770 13 6 -0.000000503 -0.000000521 -0.000000567 14 6 -0.000000482 -0.000000175 -0.000000153 15 6 -0.000000564 0.000000242 0.000000046 16 6 -0.000000985 0.000000436 0.000000224 17 6 -0.000000975 0.000000702 0.000000453 18 6 -0.000000569 0.000000754 0.000000519 19 6 -0.000000161 0.000000408 0.000000359 20 6 -0.000000158 0.000000214 0.000000157 21 6 -0.000000028 -0.000000090 -0.000000094 22 6 0.000000049 -0.000000048 -0.000000041 23 6 -0.000000037 -0.000000021 0.000000030 24 6 0.000000496 0.000000025 0.000000066 25 6 0.000000948 0.000000050 0.000000218 26 6 0.000000949 0.000000053 0.000000215 27 6 0.000001406 0.000000079 0.000000302 28 6 0.000001840 0.000000122 0.000000409 29 6 0.000001832 0.000000117 0.000000409 30 6 0.000001382 0.000000091 0.000000318 31 6 0.000002292 0.000000175 0.000000572 32 1 -0.000001489 -0.000000608 -0.000000774 33 1 -0.000001563 -0.000000601 -0.000000777 34 1 -0.000001279 0.000000476 0.000000175 35 1 -0.000000606 0.000000979 0.000000722 36 1 0.000000315 -0.000000090 -0.000000029 37 1 -0.000000101 -0.000000002 -0.000000007 38 1 0.000000613 0.000000012 0.000000110 39 1 0.000001393 0.000000085 0.000000320 40 1 0.000002176 0.000000156 0.000000513 41 1 0.000001385 0.000000084 0.000000311 42 1 -0.000000189 -0.000000615 -0.000000563 43 1 -0.000000535 -0.000000741 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002663 RMS 0.000000754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000013 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 42 DE= -4.55D-12 DEPred=-2.93D-12 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00043 0.00321 0.00483 0.00626 0.01039 Eigenvalues --- 0.01152 0.01473 0.01520 0.01704 0.01786 Eigenvalues --- 0.01793 0.01832 0.01878 0.02047 0.02064 Eigenvalues --- 0.02077 0.02101 0.02128 0.02132 0.02169 Eigenvalues --- 0.02173 0.02179 0.02201 0.02209 0.02228 Eigenvalues --- 0.02302 0.02382 0.02411 0.02473 0.02497 Eigenvalues --- 0.02528 0.04022 0.04487 0.04827 0.05029 Eigenvalues --- 0.05482 0.06268 0.06666 0.07060 0.07344 Eigenvalues --- 0.07524 0.08462 0.09376 0.11388 0.12719 Eigenvalues --- 0.14786 0.15625 0.15809 0.15929 0.15959 Eigenvalues --- 0.15998 0.16006 0.16012 0.16019 0.16095 Eigenvalues --- 0.16188 0.16343 0.18655 0.20781 0.22021 Eigenvalues --- 0.22451 0.22963 0.23121 0.23497 0.23756 Eigenvalues --- 0.23914 0.24067 0.24235 0.24722 0.25015 Eigenvalues --- 0.25126 0.25251 0.25449 0.25799 0.26261 Eigenvalues --- 0.27426 0.28277 0.31551 0.33230 0.34257 Eigenvalues --- 0.34395 0.34725 0.34981 0.35232 0.35322 Eigenvalues --- 0.35355 0.35385 0.35443 0.35554 0.35775 Eigenvalues --- 0.35846 0.35966 0.36284 0.36683 0.39660 Eigenvalues --- 0.39836 0.40590 0.41154 0.41705 0.42386 Eigenvalues --- 0.43006 0.43618 0.44742 0.45519 0.45661 Eigenvalues --- 0.46529 0.46631 0.46687 0.47322 0.48553 Eigenvalues --- 0.49046 0.50056 0.51412 0.51850 0.52161 Eigenvalues --- 0.53405 0.54005 0.54263 0.55573 0.57328 Eigenvalues --- 0.59733 0.65848 1.26353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.69749026D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.32119920D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 -0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 -0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 -0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55400 0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 -0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 -0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 -0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 -0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 -0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93388 0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A26 1.85190 -0.00000 0.00000 0.00000 0.00000 1.85190 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 -0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 A40 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 A45 2.01183 0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 0.00000 0.00000 0.00000 0.00000 1.96698 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A49 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A51 2.23415 0.00000 0.00000 -0.00000 -0.00000 2.23415 A52 1.99518 0.00000 0.00000 0.00000 0.00000 1.99519 A53 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A54 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 A55 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A56 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A58 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A59 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A60 2.06866 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.09503 -0.00000 0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A69 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A73 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08056 -0.00000 0.00000 -0.00000 -0.00000 3.08055 D3 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D4 3.13672 0.00000 0.00000 -0.00001 -0.00001 3.13672 D5 -2.88444 0.00000 0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78186 0.00000 0.00000 -0.00000 -0.00000 -0.78186 D7 1.29855 -0.00000 0.00000 0.00000 0.00000 1.29855 D8 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D9 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D10 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D11 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D12 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D13 -3.11439 0.00000 0.00000 -0.00000 -0.00000 -3.11439 D14 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D15 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D17 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D18 3.11282 0.00000 0.00000 0.00000 0.00000 3.11282 D19 -0.03058 -0.00000 0.00000 0.00000 0.00000 -0.03058 D20 1.78150 0.00000 0.00000 0.00000 0.00000 1.78150 D21 -0.33489 0.00000 0.00000 0.00000 0.00000 -0.33489 D22 -2.41204 -0.00000 0.00000 0.00000 0.00000 -2.41204 D23 -1.32248 0.00000 0.00000 -0.00000 -0.00000 -1.32249 D24 2.84432 0.00000 0.00000 -0.00000 -0.00000 2.84432 D25 0.76717 -0.00000 0.00000 -0.00000 -0.00000 0.76717 D26 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D27 -3.07963 0.00000 0.00000 0.00001 0.00001 -3.07962 D28 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00883 D29 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D30 1.14124 -0.00000 0.00000 -0.00000 -0.00000 1.14124 D31 -0.97579 -0.00000 0.00000 -0.00000 -0.00000 -0.97580 D32 -3.02513 0.00000 0.00000 -0.00000 -0.00000 -3.02514 D33 -3.05035 -0.00000 0.00000 -0.00000 -0.00000 -3.05036 D34 1.11580 -0.00000 0.00000 -0.00000 -0.00000 1.11579 D35 -0.93354 0.00000 0.00000 -0.00000 -0.00000 -0.93355 D36 -0.96168 -0.00000 0.00000 -0.00000 -0.00000 -0.96169 D37 -3.07872 -0.00000 0.00000 -0.00000 -0.00000 -3.07872 D38 1.15513 0.00000 0.00000 -0.00000 -0.00000 1.15513 D39 -0.04201 0.00000 0.00000 -0.00000 -0.00000 -0.04201 D40 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D41 2.00260 0.00000 0.00000 -0.00000 -0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 -0.00000 -0.00000 -2.18309 D44 1.01229 0.00000 0.00000 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-3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 -0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 -0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 0.00000 0.00000 -0.03856 D71 0.07740 0.00000 0.00000 -0.00000 -0.00000 0.07740 D72 -3.12300 0.00000 0.00000 -0.00001 -0.00001 -3.12301 D73 -3.06783 0.00000 0.00000 -0.00000 -0.00000 -3.06783 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13073 -0.00000 0.00000 0.00001 0.00001 -3.13072 D78 0.00092 -0.00000 0.00000 0.00001 0.00001 0.00092 D79 -3.08421 0.00000 0.00000 0.00009 0.00009 -3.08412 D80 0.05769 0.00000 0.00000 0.00008 0.00008 0.05777 D81 0.06789 0.00000 0.00000 0.00009 0.00009 0.06798 D82 -3.07340 0.00000 0.00000 0.00009 0.00009 -3.07331 D83 -3.13888 0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 0.00000 0.00000 0.00001 0.00001 0.00763 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 0.00001 0.00001 -3.13426 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13599 0.00000 0.00000 -0.00001 -0.00001 3.13598 D94 -0.00409 -0.00000 0.00000 -0.00001 -0.00001 -0.00409 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-7.140901D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190245 5.354460 7.722084 2 9 0 -0.343988 7.429818 1.434573 3 9 0 2.934387 10.161153 4.812049 4 8 0 2.704668 5.928751 5.037160 5 1 0 1.758378 5.737557 4.980412 6 7 0 5.193135 6.071967 1.651768 7 7 0 4.919360 8.139111 2.531020 8 7 0 4.746126 7.191209 3.480013 9 7 0 1.870553 7.727014 8.747127 10 7 0 -0.083942 9.144900 15.957713 11 6 0 5.185185 7.417316 1.457182 12 6 0 4.908808 5.969079 2.937732 13 6 0 4.398242 7.547524 4.833183 14 6 0 2.893221 7.321128 5.129239 15 6 0 2.002713 8.103258 4.109078 16 6 0 1.188292 7.402142 3.213840 17 6 0 0.434984 8.117621 2.294439 18 6 0 0.419884 9.513709 2.277624 19 6 0 1.253720 10.206765 3.140461 20 6 0 2.035016 9.495773 4.012562 21 6 0 2.540007 7.843627 6.467128 22 6 0 2.190720 7.122125 7.591757 23 6 0 1.766244 5.502506 9.344082 24 6 0 1.638418 6.849377 9.728964 25 6 0 1.271638 7.319079 11.074100 26 6 0 1.088946 6.426560 12.139437 27 6 0 0.740278 6.891740 13.397841 28 6 0 0.569754 8.267093 13.607356 29 6 0 0.752241 9.169060 12.548977 30 6 0 1.100314 8.693405 11.295558 31 6 0 0.209373 8.751026 14.903709 32 1 0 5.387111 7.879722 0.500225 33 1 0 4.812933 5.058622 3.511170 34 1 0 1.162581 6.319549 3.176718 35 1 0 -0.287862 10.011870 1.614626 36 1 0 2.549566 8.921499 6.592725 37 1 0 1.620441 4.619416 9.951611 38 1 0 1.221096 5.359278 12.000122 39 1 0 0.601008 6.196385 14.218125 40 1 0 0.620171 10.232772 12.714051 41 1 0 1.242650 9.382987 10.471259 42 1 0 4.653372 8.595526 4.974132 43 1 0 4.975012 6.932519 5.528068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089587 0.000000 3 F 5.668011 5.441992 0.000000 4 O 2.793431 4.952387 4.244605 0.000000 5 H 2.801792 4.456081 4.580343 0.967079 0.000000 6 N 6.810353 5.705319 5.640103 4.204029 4.794712 7 N 6.492264 5.422925 3.637562 4.008901 4.664631 8 N 5.282172 5.490903 3.725222 2.861129 3.645674 9 N 2.604214 7.646304 4.747801 4.206347 4.261299 10 N 9.346921 14.626370 11.591760 11.720854 11.640672 11 C 7.243897 5.529233 4.883632 4.602720 5.194011 12 C 5.537000 5.655538 4.998488 3.044250 3.761829 13 C 4.246237 5.835507 2.995725 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543663 3.621257 2.365822 2.466284 2.532876 16 C 5.051849 2.348284 3.635281 2.791913 2.493315 17 C 6.338401 1.348791 4.094069 4.179131 3.824987 18 C 7.076416 2.374202 3.628390 5.068254 4.832799 19 C 6.738933 3.629621 2.370850 4.899400 4.859415 20 C 5.561936 4.071100 1.375056 3.771191 3.890688 21 C 2.809484 5.815090 2.875022 2.395552 2.693844 22 C 1.772463 6.665608 4.185154 2.866051 2.987151 23 C 1.683024 8.409991 6.603550 4.428532 4.370003 24 C 2.562588 8.547735 6.068234 4.898721 4.878451 25 C 3.992440 9.774609 7.074984 6.358555 6.314361 26 C 4.677100 10.846839 8.428728 7.300733 7.223192 27 C 6.056389 12.024348 9.445582 8.642174 8.556973 28 C 6.763567 12.235710 9.302493 9.136408 9.068381 29 C 6.318063 11.302949 8.099758 8.410646 8.370825 30 C 5.010610 10.045978 6.895941 7.027432 7.003653 31 C 8.187566 13.545088 10.547785 10.561274 10.485811 32 H 8.291692 5.824166 5.460092 5.620104 6.150500 33 H 4.969689 6.043895 5.590800 2.744185 3.456868 34 H 4.758976 2.556857 4.535584 2.447856 1.986706 35 H 8.070535 2.588931 4.541881 6.110715 5.812518 36 H 3.758767 6.099533 2.203551 3.376445 3.655546 37 H 2.415731 9.181355 7.671532 5.200167 5.097263 38 H 4.386443 10.879681 8.812591 7.141997 7.050397 39 H 6.740405 12.877638 10.470832 9.422692 9.321232 40 H 7.154215 11.662451 8.234220 9.044577 9.017297 41 H 4.968393 9.380510 5.957699 6.602929 6.610941 42 H 4.911491 6.233855 2.330743 3.303499 4.068048 43 H 3.880580 6.730213 3.885989 2.530416 3.474852 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007675 6.935779 6.024824 0.000000 10 N 15.554759 14.363868 13.521814 7.604143 0.000000 11 C 1.359372 1.320901 2.082245 8.014113 15.524614 12 C 1.321034 2.207841 1.346899 6.787518 14.301513 13 C 3.595904 2.433411 1.441892 4.662659 12.099452 14 C 4.352334 3.394859 2.483964 3.781496 11.377412 15 C 4.510356 3.316381 2.958694 4.655161 12.075979 16 C 4.499801 3.863966 3.574007 5.584648 12.925250 17 C 5.218978 4.490663 4.566155 6.621980 13.711660 18 C 5.917872 4.711582 5.055305 6.866672 13.694330 19 C 5.901843 4.252473 4.626637 6.161522 12.930539 20 C 5.222022 3.514959 3.597880 5.056844 12.136710 21 C 5.776293 4.608858 3.770340 2.379110 9.932251 22 C 6.738012 5.838732 4.841623 1.342862 8.902523 23 C 8.440353 7.956861 6.791076 2.305574 7.773695 24 C 8.858978 8.014886 6.987424 1.337213 6.858079 25 C 10.281720 9.325370 8.352159 2.437193 5.387104 26 C 11.267711 10.484587 9.431080 3.716161 4.831591 27 C 12.588495 11.709332 10.700459 4.858430 3.508419 28 C 13.005011 11.900448 11.007392 5.060196 2.592690 29 C 12.168102 10.898859 10.104906 4.217129 3.509881 30 C 10.799343 9.576506 8.753929 2.832256 4.831356 31 C 14.409343 13.252993 12.390156 6.458453 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572151 13.985474 34 H 4.316496 4.223874 3.700482 5.788924 13.148774 35 H 6.750225 5.609114 6.064390 7.794350 14.370712 36 H 6.286601 4.767127 4.184227 2.555250 9.730789 37 H 9.152128 8.850779 7.633191 3.342231 7.710913 38 H 11.107361 10.538905 9.400748 4.075530 5.629971 39 H 13.379703 12.609947 11.553299 5.821201 3.491284 40 H 12.672743 11.249914 10.561348 4.855797 3.492933 41 H 10.215313 8.838145 8.121315 2.471667 5.649576 42 H 4.206875 2.499572 2.052584 4.768007 11.974264 43 H 3.976661 3.231293 2.076978 4.542162 11.801065 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198952 3.791063 2.563538 1.563797 0.000000 16 C 4.365917 3.996517 3.598220 2.565561 1.398677 17 C 4.873996 5.004514 4.741059 3.835808 2.398102 18 C 5.270301 5.757654 5.120946 4.365376 2.801596 19 C 5.105964 5.599888 4.452514 3.869121 2.433917 20 C 4.557797 4.674560 3.170793 2.590862 1.396230 21 C 5.681396 4.645620 2.492085 1.479092 2.432384 22 C 6.832787 5.511576 3.558631 2.568484 3.623123 23 C 8.806750 7.150855 5.608719 4.726772 5.850222 24 C 9.018009 7.588888 5.663278 4.791092 5.769580 25 C 10.383188 9.013988 6.984045 6.162054 7.047051 26 C 11.483525 9.973565 8.098725 7.293733 8.254268 27 C 12.751971 11.297869 9.336173 8.555076 9.452123 28 C 13.025016 11.745175 9.600063 8.841483 9.607158 29 C 12.072594 10.949565 8.686552 7.940477 8.598343 30 C 10.728849 9.580179 7.345179 6.566670 7.266917 31 C 14.399533 13.153270 10.973173 10.236597 10.961739 32 H 1.081832 3.133811 4.456764 5.287654 4.952569 33 H 3.149742 1.080257 2.848565 3.379700 4.186245 34 H 4.510347 3.770167 3.836834 2.794747 2.180994 35 H 6.058938 6.715664 6.196101 5.450861 3.887393 36 H 5.965137 5.257545 2.898517 2.195696 2.671529 37 H 9.627615 7.863171 6.518306 5.672257 6.813111 38 H 11.450027 9.802959 8.139269 7.338522 8.391003 39 H 13.614221 12.077089 10.213800 9.440717 10.382378 40 H 12.469292 11.495560 9.142891 8.436457 8.971723 41 H 10.032997 9.047072 6.716739 5.959264 6.533968 42 H 3.746991 3.333226 1.087780 2.178595 2.831367 43 H 4.105035 2.764496 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806345 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550483 4.681616 4.983576 4.278513 3.001583 22 C 4.499937 5.668792 6.090611 5.496091 4.297568 23 C 6.443797 7.636003 8.236337 7.802413 6.666598 24 C 6.554007 7.637333 8.006619 7.404622 6.311732 25 C 7.861141 8.855512 9.106034 8.442848 7.428732 26 C 8.979305 10.010561 10.355359 9.762103 8.738490 27 C 10.206621 11.175040 11.429637 10.791982 9.825518 28 C 10.447771 11.314707 11.399093 10.667054 9.783492 29 C 9.510885 10.313182 10.282506 9.478845 8.638440 30 C 8.184697 9.044022 9.080694 8.295746 7.386440 31 C 11.808082 12.627184 12.650850 11.898901 11.068184 32 H 5.022138 5.272510 5.522898 5.428710 5.117096 33 H 4.326490 5.477622 6.377171 6.269673 5.258948 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946946 4.857257 4.848335 3.905030 2.692916 37 H 7.302594 8.501472 9.180714 8.817297 7.695651 38 H 9.020706 10.120608 10.603216 10.099148 9.031843 39 H 11.085714 12.078617 12.394071 11.799315 10.821084 40 H 9.929212 10.633742 10.463086 9.594566 8.846518 41 H 7.523087 8.313474 8.235877 7.376946 6.508097 42 H 4.065658 5.020353 5.102610 4.185221 2.931015 43 H 4.462673 5.698481 6.162558 5.501761 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807089 3.606967 2.556860 1.471237 0.000000 26 C 6.024014 4.730656 3.021029 2.508201 1.401752 27 C 7.223566 5.988946 4.406307 3.777447 2.421722 28 C 7.419170 6.334502 5.220157 4.265429 2.794416 29 C 6.476247 5.552765 4.974251 3.757488 2.422285 30 C 5.109655 4.168458 3.799152 2.478752 1.402557 31 C 8.799496 7.748786 6.624664 5.695298 4.224309 32 H 6.611447 7.815415 9.847621 10.014187 11.360381 33 H 4.654045 5.271171 6.595621 7.207310 8.651494 34 H 3.879035 4.603669 6.250468 6.590833 7.961130 35 H 6.020373 7.086613 9.181405 8.919327 9.958153 36 H 1.085207 2.089158 4.457922 3.867800 4.927836 37 H 4.835573 3.486787 1.081757 2.241120 2.944457 38 H 6.206895 4.845769 2.715189 2.748219 2.168154 39 H 8.157885 6.876985 5.059203 4.653513 3.405155 40 H 6.958293 6.195212 5.919932 4.625466 3.406385 41 H 4.481722 3.781781 4.074655 2.669610 2.150343 42 H 2.694568 3.884267 6.082659 5.894694 7.090490 43 H 2.764272 3.470886 5.186819 5.365380 6.680036 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492284 13.744733 13.969749 12.973698 11.643793 33 H 9.496648 10.848646 11.411916 10.726923 9.359053 34 H 8.963660 10.245834 10.627445 9.804455 8.458997 35 H 11.203646 12.232598 12.149293 11.015996 9.868426 36 H 6.254929 7.328236 7.317988 6.226444 4.926357 37 H 2.887012 4.220740 5.270101 5.310306 4.321355 38 H 1.084418 2.129142 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412584 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291631 9.443202 9.555959 8.539675 7.252188 43 H 7.685552 8.936888 9.298510 8.492767 7.167841 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830298 4.165823 0.000000 34 H 12.014283 5.238741 3.876450 0.000000 35 H 13.358019 6.163867 7.358645 4.263467 0.000000 36 H 8.635856 6.801141 5.435130 4.512536 5.832785 37 H 6.601862 10.683918 7.201680 6.999948 10.110663 38 H 4.578029 12.488233 9.222473 8.875698 11.479638 39 H 2.673873 14.626045 11.561734 11.056365 13.198341 40 H 2.675617 13.320590 11.359758 10.323190 11.138696 41 H 4.594959 10.902196 8.938115 7.912104 9.009878 42 H 10.879789 4.589836 3.830850 4.538324 6.140692 43 H 10.673375 5.132858 2.757832 4.520974 7.245362 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610158 2.214333 0.000000 39 H 8.328856 4.661460 2.450468 0.000000 40 H 6.550774 6.335723 4.962030 4.307555 0.000000 41 H 4.118740 4.806701 4.304431 4.960358 2.477848 42 H 2.674341 7.055737 8.462763 10.374437 8.879957 43 H 3.312451 6.014260 7.645552 9.756582 9.027440 41 42 43 41 H 0.000000 42 H 6.517018 0.000000 43 H 6.661116 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149180 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6047425720 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000080 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 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3012 2922. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2388 1527. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000457 -0.000000069 -0.000000097 2 9 -0.000001382 0.000000995 0.000000607 3 9 0.000000202 -0.000000144 -0.000000078 4 8 -0.000000956 -0.000000154 -0.000000212 5 1 -0.000000989 0.000000223 0.000000019 6 7 -0.000001752 -0.000000650 -0.000000833 7 7 -0.000000892 -0.000000535 -0.000000667 8 7 -0.000000972 -0.000000596 -0.000000690 9 7 0.000000512 -0.000000031 0.000000018 10 7 0.000002667 0.000000201 0.000000651 11 6 -0.000001403 -0.000000565 -0.000000698 12 6 -0.000001405 -0.000000594 -0.000000767 13 6 -0.000000543 -0.000000572 -0.000000512 14 6 -0.000000554 0.000000054 -0.000000269 15 6 -0.000000483 0.000000043 0.000000147 16 6 -0.000000943 0.000000510 0.000000219 17 6 -0.000001003 0.000000712 0.000000421 18 6 -0.000000585 0.000000743 0.000000540 19 6 -0.000000138 0.000000463 0.000000402 20 6 -0.000000153 0.000000269 0.000000077 21 6 -0.000000044 -0.000000094 -0.000000076 22 6 0.000000020 0.000000004 0.000000007 23 6 0.000000034 0.000000008 -0.000000084 24 6 0.000000469 -0.000000004 0.000000170 25 6 0.000000935 0.000000059 0.000000180 26 6 0.000000946 0.000000038 0.000000201 27 6 0.000001366 0.000000126 0.000000341 28 6 0.000001842 0.000000123 0.000000443 29 6 0.000001842 0.000000113 0.000000466 30 6 0.000001399 0.000000085 0.000000328 31 6 0.000002306 0.000000129 0.000000452 32 1 -0.000001491 -0.000000613 -0.000000776 33 1 -0.000001563 -0.000000581 -0.000000775 34 1 -0.000001289 0.000000469 0.000000192 35 1 -0.000000616 0.000000970 0.000000721 36 1 0.000000298 -0.000000100 -0.000000024 37 1 -0.000000127 -0.000000000 -0.000000022 38 1 0.000000604 0.000000015 0.000000133 39 1 0.000001391 0.000000081 0.000000301 40 1 0.000002198 0.000000143 0.000000506 41 1 0.000001399 0.000000092 0.000000320 42 1 -0.000000178 -0.000000623 -0.000000560 43 1 -0.000000515 -0.000000737 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000756 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 0.000000019 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 43 DE= 2.27D-11 DEPred=-7.14D-12 R=-3.18D+00 Trust test=-3.18D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00039 0.00330 0.00486 0.00640 0.01041 Eigenvalues --- 0.01159 0.01481 0.01523 0.01703 0.01787 Eigenvalues --- 0.01813 0.01823 0.01868 0.02045 0.02064 Eigenvalues --- 0.02069 0.02104 0.02128 0.02132 0.02169 Eigenvalues --- 0.02173 0.02176 0.02201 0.02209 0.02221 Eigenvalues --- 0.02304 0.02386 0.02412 0.02473 0.02497 Eigenvalues --- 0.02527 0.04032 0.04497 0.04829 0.05040 Eigenvalues --- 0.05478 0.06304 0.06665 0.07134 0.07355 Eigenvalues --- 0.07518 0.08462 0.09374 0.11418 0.12716 Eigenvalues --- 0.14778 0.15642 0.15822 0.15928 0.15962 Eigenvalues --- 0.15998 0.16006 0.16012 0.16019 0.16093 Eigenvalues --- 0.16186 0.16359 0.18687 0.20929 0.22018 Eigenvalues --- 0.22446 0.22955 0.23108 0.23487 0.23756 Eigenvalues --- 0.23927 0.24073 0.24235 0.24727 0.25016 Eigenvalues --- 0.25126 0.25248 0.25449 0.25796 0.26247 Eigenvalues --- 0.27421 0.28279 0.31528 0.33296 0.34291 Eigenvalues --- 0.34391 0.34727 0.34981 0.35232 0.35321 Eigenvalues --- 0.35355 0.35386 0.35442 0.35555 0.35773 Eigenvalues --- 0.35846 0.35973 0.36268 0.36670 0.39661 Eigenvalues --- 0.39846 0.40632 0.41180 0.41704 0.42385 Eigenvalues --- 0.43018 0.43641 0.44762 0.45519 0.45651 Eigenvalues --- 0.46530 0.46625 0.46700 0.47322 0.48537 Eigenvalues --- 0.49058 0.50025 0.51430 0.51821 0.52172 Eigenvalues --- 0.53410 0.53991 0.54259 0.55582 0.57357 Eigenvalues --- 0.59748 0.66056 1.26346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.62979733D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51165 0.48835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 -0.00000 0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 -0.00000 0.00000 -0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 -0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 -0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 -0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 -0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 -0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 -0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 0.00000 -0.00000 0.00000 2.65810 R34 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R35 2.78023 0.00000 0.00000 -0.00000 0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 0.00000 0.00000 -0.00000 0.00000 2.61953 R39 2.04925 -0.00000 -0.00000 0.00000 -0.00000 2.04925 R40 2.64870 -0.00000 -0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 -0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 -0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 -0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 0.00000 -0.00000 0.00000 1.55400 A2 1.90748 -0.00000 -0.00000 0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 -0.00000 -0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 -0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 -0.00000 0.00000 -0.00000 1.83577 A22 1.95590 -0.00000 0.00000 -0.00000 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0.00000 2.10963 A60 2.06867 -0.00000 -0.00000 -0.00000 -0.00000 2.06867 A61 2.08931 0.00000 0.00000 0.00000 0.00000 2.08931 A62 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09720 0.00000 -0.00000 0.00000 -0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 0.00000 2.09241 A66 2.09358 -0.00000 0.00000 -0.00000 0.00000 2.09358 A67 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 -0.00000 -0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 0.00000 -0.00000 0.00000 0.00000 2.07967 A72 2.09744 -0.00000 -0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 0.00000 -0.00000 0.00000 -0.00000 3.14192 A74 3.14131 0.00000 0.00000 -0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 0.00000 0.00000 3.08055 D3 0.00182 -0.00000 0.00000 -0.00000 0.00000 0.00182 D4 3.13672 -0.00000 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0.06789 D59 3.13898 0.00000 -0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 -0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 -0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12301 -0.00000 0.00000 0.00000 0.00001 -3.12301 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 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D95 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 -0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 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=-5.557504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190265 5.354458 7.722088 2 9 0 -0.344002 7.429799 1.434595 3 9 0 2.934385 10.161151 4.812045 4 8 0 2.704686 5.928748 5.037163 5 1 0 1.758396 5.737550 4.980418 6 7 0 5.193133 6.071982 1.651755 7 7 0 4.919353 8.139123 2.531013 8 7 0 4.746129 7.191219 3.480005 9 7 0 1.870562 7.727012 8.747128 10 7 0 -0.083961 9.144908 15.957703 11 6 0 5.185176 7.417332 1.457172 12 6 0 4.908814 5.969091 2.937721 13 6 0 4.398250 7.547530 4.833177 14 6 0 2.893232 7.321127 5.129240 15 6 0 2.002714 8.103251 4.109084 16 6 0 1.188290 7.402131 3.213851 17 6 0 0.434973 8.117605 2.294455 18 6 0 0.419866 9.513693 2.277640 19 6 0 1.253705 10.206754 3.140470 20 6 0 2.035010 9.495767 4.012566 21 6 0 2.540020 7.843625 6.467130 22 6 0 2.190734 7.122123 7.591759 23 6 0 1.766258 5.502504 9.344085 24 6 0 1.638426 6.849375 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088897 6.426558 12.139425 27 6 0 0.740223 6.891740 13.397828 28 6 0 0.569745 8.267097 13.607351 29 6 0 0.752283 9.169067 12.548982 30 6 0 1.100361 8.693409 11.295565 31 6 0 0.209358 8.751033 14.903701 32 1 0 5.387094 7.879740 0.500214 33 1 0 4.812946 5.058632 3.511158 34 1 0 1.162584 6.319538 3.176731 35 1 0 -0.287888 10.011851 1.614648 36 1 0 2.549575 8.921497 6.592726 37 1 0 1.620459 4.619414 9.951614 38 1 0 1.221008 5.359272 12.000104 39 1 0 0.600913 6.196383 14.218103 40 1 0 0.620247 10.232782 12.714063 41 1 0 1.242734 9.382993 10.471274 42 1 0 4.653376 8.595533 4.974127 43 1 0 4.975027 6.932526 5.528058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089578 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801790 4.456079 4.580343 0.967078 0.000000 6 N 6.810360 5.705321 5.640095 4.204031 4.794711 7 N 6.492268 5.422931 3.637555 4.008902 4.664632 8 N 5.282178 5.490906 3.725217 2.861130 3.645674 9 N 2.604213 7.646291 4.747802 4.206347 4.261297 10 N 9.346922 14.626341 11.591757 11.720854 11.640668 11 C 7.243902 5.529238 4.883623 4.602722 5.194011 12 C 5.537008 5.655539 4.998483 3.044251 3.761828 13 C 4.246242 5.835509 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543659 3.621257 2.365822 2.466284 2.532875 16 C 5.051843 2.348283 3.635280 2.791913 2.493313 17 C 6.338393 1.348791 4.094069 4.179131 3.824985 18 C 7.076409 2.374202 3.628390 5.068254 4.832797 19 C 6.738928 3.629622 2.370850 4.899400 4.859414 20 C 5.561933 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815087 2.875022 2.395552 2.693845 22 C 1.772463 6.665600 4.185155 2.866052 2.987150 23 C 1.683024 8.409975 6.603551 4.428533 4.370000 24 C 2.562588 8.547718 6.068235 4.898721 4.878448 25 C 3.992440 9.774588 7.074984 6.358556 6.314358 26 C 4.677101 10.846800 8.428731 7.300734 7.223181 27 C 6.056391 12.024308 9.445583 8.642174 8.556963 28 C 6.763569 12.235684 9.302492 9.136408 9.068378 29 C 6.318064 11.302941 8.099753 8.410646 8.370827 30 C 5.010610 10.045975 6.895937 7.027432 7.003656 31 C 8.187568 13.545060 10.547782 10.561274 10.485807 32 H 8.291697 5.824172 5.460083 5.620106 6.150500 33 H 4.969699 6.043894 5.590796 2.744186 3.456867 34 H 4.758969 2.556856 4.535584 2.447857 1.986703 35 H 8.070525 2.588931 4.541881 6.110715 5.812516 36 H 3.758767 6.099530 2.203553 3.376445 3.655547 37 H 2.415731 9.181339 7.671533 5.200167 5.097259 38 H 4.386445 10.879628 8.812598 7.141999 7.050381 39 H 6.740406 12.877586 10.470835 9.422693 9.321218 40 H 7.154215 11.662456 8.234212 9.044577 9.017303 41 H 4.968393 9.380526 5.957691 6.602929 6.610951 42 H 4.911494 6.233859 2.330742 3.303499 4.068048 43 H 3.880588 6.730214 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007679 6.935781 6.024827 0.000000 10 N 15.554766 14.363870 13.521820 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014114 15.524616 12 C 1.321034 2.207841 1.346899 6.787523 14.301523 13 C 3.595904 2.433411 1.441892 4.662664 12.099459 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510354 3.316380 2.958694 4.655156 12.075969 16 C 4.499801 3.863969 3.574009 5.584639 12.925233 17 C 5.218978 4.490667 4.566157 6.621968 13.711636 18 C 5.917870 4.711584 5.055306 6.866660 13.694304 19 C 5.901839 4.252472 4.626636 6.161513 12.930519 20 C 5.222017 3.514956 3.597878 5.056839 12.136698 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738015 5.838734 4.841626 1.342862 8.902522 23 C 8.440362 7.956866 6.791084 2.305574 7.773697 24 C 8.858985 8.014890 6.987430 1.337213 6.858080 25 C 10.281727 9.325374 8.352166 2.437193 5.387105 26 C 11.267728 10.484601 9.431098 3.716162 4.831590 27 C 12.588512 11.709345 10.700475 4.858431 3.508419 28 C 13.005019 11.900451 11.007399 5.060196 2.592690 29 C 12.168099 10.898852 10.104902 4.217128 3.509881 30 C 10.799340 9.576498 8.753924 2.832254 4.831356 31 C 14.409351 13.252996 12.390163 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445882 33 H 2.151464 3.234414 2.133861 6.572158 13.985487 34 H 4.316499 4.223879 3.700486 5.788916 13.148758 35 H 6.750224 5.609117 6.064392 7.794336 14.370679 36 H 6.286599 4.767124 4.184226 2.555250 9.730787 37 H 9.152137 8.850784 7.633199 3.342231 7.710917 38 H 11.107388 10.538929 9.400777 4.075533 5.629970 39 H 13.379725 12.609966 11.553322 5.821202 3.491284 40 H 12.672734 11.249899 10.561336 4.855794 3.492933 41 H 10.215300 8.838127 8.121299 2.471664 5.649576 42 H 4.206875 2.499572 2.052584 4.768010 11.974269 43 H 3.976661 3.231294 2.076979 4.542171 11.801080 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270065 1.550480 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365919 3.996517 3.598222 2.565561 1.398677 17 C 4.873998 5.004513 4.741061 3.835808 2.398103 18 C 5.270301 5.757652 5.120947 4.365376 2.801596 19 C 5.105960 5.599885 4.452515 3.869121 2.433917 20 C 4.557792 4.674557 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832788 5.511580 3.558634 2.568484 3.623119 23 C 8.806756 7.150864 5.608725 4.726772 5.850216 24 C 9.018014 7.588896 5.663285 4.791092 5.769573 25 C 10.383193 9.013997 6.984052 6.162054 7.047044 26 C 11.483539 9.973585 8.098744 7.293736 8.254256 27 C 12.751984 11.297888 9.336191 8.555078 9.452111 28 C 13.025020 11.745184 9.600070 8.841483 9.607149 29 C 12.072588 10.949564 8.686548 7.940474 8.598338 30 C 10.728843 9.580177 7.345173 6.566667 7.266914 31 C 14.399536 13.153279 10.973180 10.236596 10.961729 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510352 3.770169 3.836837 2.794748 2.180994 35 H 6.058940 6.715663 6.196103 5.450860 3.887393 36 H 5.965134 5.257545 2.898516 2.195695 2.671528 37 H 9.627622 7.863180 6.518312 5.672257 6.813105 38 H 11.450051 9.802989 8.139299 7.338528 8.390988 39 H 13.614240 12.077114 10.213824 9.440721 10.382362 40 H 12.469279 11.495552 9.142879 8.436453 8.971721 41 H 10.032981 9.047060 6.716721 5.959259 6.533971 42 H 3.746991 3.333226 1.087780 2.178595 2.831369 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806345 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550480 4.681613 4.983573 4.278510 3.001581 22 C 4.499931 5.668784 6.090603 5.496085 4.297565 23 C 6.443787 7.635990 8.236324 7.802404 6.666593 24 C 6.553996 7.637319 8.006605 7.404612 6.311727 25 C 7.861128 8.855495 9.106016 8.442834 7.428725 26 C 8.979281 10.010529 10.355327 9.762081 8.738479 27 C 10.206597 11.175008 11.429603 10.791958 9.825506 28 C 10.447755 11.314685 11.399070 10.667036 9.783482 29 C 9.510880 10.313175 10.282496 9.478835 8.638433 30 C 8.184695 9.044018 9.080689 8.295740 7.386436 31 C 11.808066 12.627161 12.650824 11.898881 11.068173 32 H 5.022140 5.272512 5.522898 5.428706 5.117091 33 H 4.326489 5.477621 6.377169 6.269670 5.258945 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848332 3.905028 2.692915 37 H 7.302584 8.501459 9.180701 8.817288 7.695646 38 H 9.020675 10.120567 10.603176 10.099122 9.031830 39 H 11.085684 12.078576 12.394029 11.799286 10.821070 40 H 9.929213 10.633744 10.463085 9.594562 8.846513 41 H 7.523095 8.313486 8.235886 7.376950 6.508098 42 H 4.065661 5.020356 5.102613 4.185224 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024016 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476244 5.552763 4.974253 3.757488 2.422286 30 C 5.109652 4.168456 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815415 9.847626 10.014191 11.360384 33 H 4.654046 5.271177 6.595632 7.207321 8.651505 34 H 3.879033 4.603663 6.250458 6.590822 7.961118 35 H 6.020369 7.086604 9.181390 8.919310 9.958130 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944459 38 H 6.206900 4.845773 2.715190 2.748220 2.168154 39 H 8.157887 6.876987 5.059204 4.653513 3.405155 40 H 6.958288 6.195209 5.919934 4.625466 3.406385 41 H 4.481716 3.781778 4.074657 2.669610 2.150343 42 H 2.694568 3.884269 6.082665 5.894700 7.090496 43 H 2.764275 3.470893 5.186831 5.365393 6.680049 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492296 13.744744 13.969750 12.973691 11.643786 33 H 9.496671 10.848668 11.411929 10.726926 9.359054 34 H 8.963636 10.245810 10.627430 9.804451 8.458996 35 H 11.203607 12.232556 12.149264 11.015984 9.868419 36 H 6.254932 7.328238 7.317986 6.226438 4.926352 37 H 2.887013 4.220743 5.270105 5.310310 4.321359 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291651 9.443220 9.555965 8.539667 7.252178 43 H 7.685583 8.936917 9.298524 8.492765 7.167837 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830311 4.165822 0.000000 34 H 12.014268 5.238746 3.876450 0.000000 35 H 13.357988 6.163869 7.358643 4.263467 0.000000 36 H 8.635854 6.801138 5.435130 4.512534 5.832781 37 H 6.601866 10.683924 7.201692 6.999937 10.110647 38 H 4.578028 12.488255 9.222506 8.875666 11.479589 39 H 2.673873 14.626062 11.561763 11.056335 13.198289 40 H 2.675617 13.320575 11.359754 10.323193 11.138695 41 H 4.594959 10.902180 8.938106 7.912114 9.009889 42 H 10.879794 4.589836 3.830850 4.538328 6.140696 43 H 10.673389 5.132858 2.757832 4.520975 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610164 2.214331 0.000000 39 H 8.328859 4.661462 2.450467 0.000000 40 H 6.550766 6.335728 4.962030 4.307555 0.000000 41 H 4.118731 4.806705 4.304431 4.960357 2.477848 42 H 2.674340 7.055742 8.462795 10.374462 8.879939 43 H 3.312452 6.014271 7.645598 9.756621 9.027428 41 42 43 41 H 0.000000 42 H 6.516993 0.000000 43 H 6.661095 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149177 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049917847 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 3.89D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3181 3060. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2997 857. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 3 cycles NFock= 3 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 -0.000000480 -0.000000044 0.000000028 2 9 -0.000001393 0.000000978 0.000000589 3 9 0.000000266 -0.000000056 -0.000000007 4 8 -0.000000960 -0.000000081 -0.000000219 5 1 -0.000000976 0.000000219 -0.000000002 6 7 -0.000001740 -0.000000573 -0.000000765 7 7 -0.000000897 -0.000000503 -0.000000713 8 7 -0.000000958 -0.000000605 -0.000000595 9 7 0.000000498 -0.000000190 0.000000134 10 7 0.000002678 0.000000180 0.000000600 11 6 -0.000001383 -0.000000646 -0.000000753 12 6 -0.000001429 -0.000000651 -0.000000846 13 6 -0.000000527 -0.000000523 -0.000000499 14 6 -0.000000596 -0.000000093 -0.000000107 15 6 -0.000000457 -0.000000004 0.000000133 16 6 -0.000000961 0.000000506 0.000000208 17 6 -0.000001008 0.000000681 0.000000462 18 6 -0.000000752 0.000000369 0.000000362 19 6 -0.000000173 0.000001254 0.000000328 20 6 -0.000000054 -0.000000151 0.000000238 21 6 -0.000000076 -0.000000145 0.000000052 22 6 0.000000050 0.000000064 -0.000000095 23 6 0.000000011 0.000000029 -0.000000113 24 6 0.000000488 0.000000126 -0.000000025 25 6 0.000000951 0.000000003 0.000000201 26 6 0.000000971 0.000000077 0.000000123 27 6 0.000001420 -0.000000050 0.000000277 28 6 0.000001858 0.000000093 0.000000356 29 6 0.000001847 0.000000206 0.000000316 30 6 0.000001398 0.000000028 0.000000285 31 6 0.000002235 0.000000245 0.000000756 32 1 -0.000001489 -0.000000603 -0.000000765 33 1 -0.000001562 -0.000000578 -0.000000772 34 1 -0.000001280 0.000000483 0.000000185 35 1 -0.000000593 0.000001010 0.000000709 36 1 0.000000313 -0.000000147 -0.000000042 37 1 -0.000000089 0.000000062 -0.000000057 38 1 0.000000613 0.000000048 0.000000140 39 1 0.000001398 0.000000086 0.000000343 40 1 0.000002170 0.000000169 0.000000529 41 1 0.000001376 0.000000082 0.000000335 42 1 -0.000000180 -0.000000620 -0.000000574 43 1 -0.000000528 -0.000000734 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002678 RMS 0.000000761 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 0.000000063 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 44 DE= 2.73D-12 DEPred=-5.56D-12 R=-4.91D-01 Trust test=-4.91D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00050 0.00298 0.00489 0.00613 0.01033 Eigenvalues --- 0.01148 0.01477 0.01519 0.01704 0.01779 Eigenvalues --- 0.01787 0.01824 0.01882 0.02048 0.02064 Eigenvalues --- 0.02075 0.02098 0.02128 0.02132 0.02169 Eigenvalues --- 0.02173 0.02181 0.02201 0.02210 0.02229 Eigenvalues --- 0.02302 0.02385 0.02411 0.02472 0.02497 Eigenvalues --- 0.02528 0.04038 0.04507 0.04827 0.05017 Eigenvalues --- 0.05475 0.06228 0.06661 0.07044 0.07349 Eigenvalues --- 0.07514 0.08462 0.09366 0.11603 0.12711 Eigenvalues --- 0.14731 0.15634 0.15807 0.15927 0.15956 Eigenvalues --- 0.15998 0.16006 0.16013 0.16020 0.16091 Eigenvalues --- 0.16190 0.16341 0.18623 0.20784 0.22017 Eigenvalues --- 0.22438 0.22966 0.23098 0.23488 0.23754 Eigenvalues --- 0.23923 0.24078 0.24236 0.24722 0.25017 Eigenvalues --- 0.25121 0.25246 0.25453 0.25800 0.26273 Eigenvalues --- 0.27405 0.28284 0.31506 0.33272 0.34306 Eigenvalues --- 0.34390 0.34734 0.34982 0.35233 0.35323 Eigenvalues --- 0.35353 0.35383 0.35442 0.35556 0.35782 Eigenvalues --- 0.35845 0.35971 0.36272 0.36690 0.39683 Eigenvalues --- 0.39838 0.40560 0.41172 0.41735 0.42388 Eigenvalues --- 0.43031 0.43631 0.44759 0.45527 0.45644 Eigenvalues --- 0.46541 0.46630 0.46691 0.47342 0.48527 Eigenvalues --- 0.49077 0.49873 0.51392 0.51878 0.52168 Eigenvalues --- 0.53429 0.53967 0.54266 0.55652 0.57382 Eigenvalues --- 0.59735 0.66045 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.34126375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37310 0.62690 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 -0.00000 0.00000 3.34947 R2 3.18045 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 -0.00000 0.00000 0.00000 2.66092 R7 2.56884 -0.00000 -0.00000 0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 0.00000 0.00000 -0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 -0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 0.00000 -0.00000 0.00000 2.53764 R14 2.52697 -0.00000 -0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 0.00000 -0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 0.00000 -0.00000 0.00000 2.62167 R26 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63857 0.00000 -0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 -0.00000 -0.00000 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0.06789 -0.00000 -0.00000 0.00000 -0.00000 0.06789 D59 3.13898 -0.00000 0.00000 -0.00000 0.00000 3.13898 D60 -0.05195 0.00000 0.00000 0.00000 0.00000 -0.05195 D61 0.05231 -0.00000 0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D63 -3.10966 0.00000 -0.00000 0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 -0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 -0.00000 0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 -0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 -0.00000 0.00000 -0.00000 0.00000 -0.03856 D71 0.07740 0.00000 -0.00000 -0.00000 -0.00000 0.07740 D72 -3.12301 -0.00000 -0.00000 -0.00000 -0.00000 -3.12301 D73 -3.06783 0.00000 -0.00000 -0.00000 -0.00000 -3.06783 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 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-0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 -0.00000 0.00000 3.14098 D97 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.708318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190252 5.354460 7.722086 2 9 0 -0.343992 7.429810 1.434580 3 9 0 2.934386 10.161152 4.812047 4 8 0 2.704675 5.928750 5.037162 5 1 0 1.758385 5.737554 4.980414 6 7 0 5.193134 6.071973 1.651763 7 7 0 4.919357 8.139116 2.531018 8 7 0 4.746127 7.191213 3.480010 9 7 0 1.870556 7.727014 8.747128 10 7 0 -0.083948 9.144903 15.957709 11 6 0 5.185181 7.417323 1.457179 12 6 0 4.908810 5.969084 2.937728 13 6 0 4.398245 7.547526 4.833181 14 6 0 2.893225 7.321128 5.129239 15 6 0 2.002713 8.103255 4.109080 16 6 0 1.188292 7.402137 3.213843 17 6 0 0.434980 8.117614 2.294444 18 6 0 0.419878 9.513702 2.277630 19 6 0 1.253714 10.206761 3.140464 20 6 0 2.035013 9.495770 4.012563 21 6 0 2.540011 7.843626 6.467128 22 6 0 2.190724 7.122124 7.591758 23 6 0 1.766249 5.502506 9.344082 24 6 0 1.638421 6.849376 9.728965 25 6 0 1.271639 7.319079 11.074099 26 6 0 1.088927 6.426559 12.139432 27 6 0 0.740258 6.891740 13.397836 28 6 0 0.569751 8.267095 13.607354 29 6 0 0.752258 9.169063 12.548980 30 6 0 1.100332 8.693406 11.295561 31 6 0 0.209368 8.751028 14.903706 32 1 0 5.387105 7.879730 0.500221 33 1 0 4.812938 5.058626 3.511165 34 1 0 1.162583 6.319544 3.176722 35 1 0 -0.287871 10.011862 1.614633 36 1 0 2.549569 8.921498 6.592726 37 1 0 1.620447 4.619415 9.951612 38 1 0 1.221063 5.359276 12.000115 39 1 0 0.600972 6.196384 14.218116 40 1 0 0.620201 10.232776 12.714056 41 1 0 1.242682 9.382990 10.471265 42 1 0 4.653373 8.595528 4.974131 43 1 0 4.975017 6.932521 5.528065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089583 0.000000 3 F 5.668011 5.441991 0.000000 4 O 2.793431 4.952387 4.244605 0.000000 5 H 2.801792 4.456080 4.580343 0.967078 0.000000 6 N 6.810356 5.705318 5.640099 4.204030 4.794711 7 N 6.492265 5.422927 3.637559 4.008902 4.664631 8 N 5.282174 5.490904 3.725220 2.861129 3.645674 9 N 2.604214 7.646300 4.747801 4.206347 4.261299 10 N 9.346921 14.626361 11.591759 11.720854 11.640672 11 C 7.243899 5.529234 4.883628 4.602721 5.194010 12 C 5.537003 5.655537 4.998485 3.044251 3.761828 13 C 4.246239 5.835508 2.995725 2.351643 3.204144 14 C 3.329386 4.913440 2.857978 1.408100 1.953898 15 C 4.543661 3.621257 2.365822 2.466284 2.532875 16 C 5.051847 2.348284 3.635280 2.791913 2.493313 17 C 6.338398 1.348792 4.094069 4.179131 3.824985 18 C 7.076413 2.374202 3.628390 5.068254 4.832798 19 C 6.738931 3.629622 2.370850 4.899401 4.859415 20 C 5.561934 4.071099 1.375056 3.771191 3.890687 21 C 2.809484 5.815089 2.875021 2.395552 2.693845 22 C 1.772463 6.665605 4.185153 2.866051 2.987151 23 C 1.683024 8.409985 6.603550 4.428532 4.370002 24 C 2.562588 8.547729 6.068233 4.898721 4.878450 25 C 3.992440 9.774602 7.074984 6.358555 6.314361 26 C 4.677100 10.846825 8.428728 7.300733 7.223188 27 C 6.056390 12.024334 9.445582 8.642173 8.556970 28 C 6.763568 12.235702 9.302493 9.136408 9.068381 29 C 6.318064 11.302948 8.099756 8.410646 8.370826 30 C 5.010610 10.045979 6.895939 7.027432 7.003655 31 C 8.187567 13.545079 10.547784 10.561274 10.485810 32 H 8.291693 5.824167 5.460088 5.620105 6.150500 33 H 4.969693 6.043893 5.590798 2.744186 3.456867 34 H 4.758973 2.556857 4.535584 2.447857 1.986705 35 H 8.070530 2.588930 4.541881 6.110715 5.812516 36 H 3.758767 6.099532 2.203551 3.376445 3.655547 37 H 2.415731 9.181349 7.671532 5.200166 5.097261 38 H 4.386444 10.879662 8.812593 7.141997 7.050392 39 H 6.740405 12.877620 10.470833 9.422692 9.321227 40 H 7.154215 11.662455 8.234217 9.044577 9.017300 41 H 4.968393 9.380518 5.957696 6.602929 6.610945 42 H 4.911492 6.233857 2.330743 3.303499 4.068048 43 H 3.880583 6.730213 3.885990 2.530415 3.474852 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007676 6.935779 6.024825 0.000000 10 N 15.554761 14.363868 13.521816 7.604143 0.000000 11 C 1.359372 1.320901 2.082244 8.014113 15.524614 12 C 1.321034 2.207841 1.346899 6.787520 14.301517 13 C 3.595904 2.433411 1.441892 4.662660 12.099454 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510354 3.316380 2.958694 4.655159 12.075976 16 C 4.499799 3.863967 3.574007 5.584646 12.925245 17 C 5.218976 4.490664 4.566155 6.621976 13.711653 18 C 5.917870 4.711583 5.055305 6.866668 13.694321 19 C 5.901841 4.252473 4.626637 6.161519 12.930532 20 C 5.222019 3.514958 3.597879 5.056842 12.136706 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738013 5.838732 4.841624 1.342862 8.902523 23 C 8.440356 7.956862 6.791079 2.305574 7.773696 24 C 8.858980 8.014887 6.987426 1.337213 6.858080 25 C 10.281722 9.325371 8.352161 2.437193 5.387104 26 C 11.267717 10.484592 9.431086 3.716161 4.831591 27 C 12.588501 11.709336 10.700464 4.858430 3.508419 28 C 13.005014 11.900448 11.007394 5.060196 2.592690 29 C 12.168101 10.898856 10.104904 4.217129 3.509881 30 C 10.799341 9.576502 8.753927 2.832256 4.831356 31 C 14.409346 13.252994 12.390158 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445881 33 H 2.151464 3.234414 2.133861 6.572154 13.985479 34 H 4.316495 4.223876 3.700483 5.788922 13.148769 35 H 6.750224 5.609115 6.064390 7.794345 14.370700 36 H 6.286600 4.767126 4.184226 2.555250 9.730788 37 H 9.152131 8.850780 7.633194 3.342230 7.710915 38 H 11.107371 10.538913 9.400758 4.075531 5.629971 39 H 13.379711 12.609953 11.553307 5.821202 3.491284 40 H 12.672739 11.249908 10.561343 4.855796 3.492933 41 H 10.215308 8.838138 8.121308 2.471666 5.649576 42 H 4.206875 2.499572 2.052584 4.768007 11.974265 43 H 3.976661 3.231294 2.076978 4.542165 11.801070 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198950 3.791062 2.563538 1.563796 0.000000 16 C 4.365917 3.996516 3.598221 2.565561 1.398677 17 C 4.873995 5.004513 4.741060 3.835807 2.398102 18 C 5.270300 5.757652 5.120947 4.365376 2.801596 19 C 5.105962 5.599887 4.452515 3.869122 2.433917 20 C 4.557794 4.674558 3.170794 2.590862 1.396230 21 C 5.681395 4.645620 2.492085 1.479092 2.432383 22 C 6.832787 5.511578 3.558632 2.568484 3.623122 23 C 8.806752 7.150858 5.608720 4.726771 5.850219 24 C 9.018011 7.588891 5.663280 4.791092 5.769577 25 C 10.383189 9.013991 6.984047 6.162054 7.047049 26 C 11.483529 9.973573 8.098731 7.293734 8.254264 27 C 12.751976 11.297876 9.336179 8.555077 9.452119 28 C 13.025017 11.745178 9.600065 8.841483 9.607155 29 C 12.072591 10.949564 8.686550 7.940476 8.598342 30 C 10.728846 9.580178 7.345177 6.566669 7.266917 31 C 14.399534 13.153274 10.973175 10.236597 10.961735 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186243 34 H 4.510348 3.770166 3.836835 2.794748 2.180994 35 H 6.058938 6.715663 6.196102 5.450860 3.887393 36 H 5.965135 5.257545 2.898516 2.195696 2.671529 37 H 9.627617 7.863174 6.518307 5.672257 6.813108 38 H 11.450035 9.802970 8.139279 7.338524 8.390997 39 H 13.614228 12.077098 10.213808 9.440718 10.382372 40 H 12.469287 11.495557 9.142886 8.436456 8.971723 41 H 10.032990 9.047067 6.716732 5.959262 6.533970 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764496 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550482 4.681615 4.983575 4.278512 3.001582 22 C 4.499935 5.668789 6.090607 5.496089 4.297567 23 C 6.443793 7.635998 8.236332 7.802409 6.666596 24 C 6.554004 7.637328 8.006614 7.404618 6.311730 25 C 7.861137 8.855506 9.106028 8.442843 7.428730 26 C 8.979296 10.010549 10.355347 9.762095 8.738486 27 C 10.206613 11.175029 11.429624 10.791973 9.825514 28 C 10.447766 11.314700 11.399085 10.667048 9.783489 29 C 9.510884 10.313181 10.282503 9.478842 8.638438 30 C 8.184697 9.044022 9.080693 8.295744 7.386439 31 C 11.808077 12.627177 12.650841 11.898894 11.068181 32 H 5.022138 5.272510 5.522897 5.428708 5.117093 33 H 4.326488 5.477621 6.377169 6.269672 5.258946 34 H 1.083534 2.130933 3.400386 3.888454 3.398261 35 H 3.398116 2.138418 1.090246 2.177758 3.378196 36 H 3.946946 4.857256 4.848334 3.905029 2.692916 37 H 7.302590 8.501467 9.180708 8.817293 7.695649 38 H 9.020695 10.120593 10.603201 10.099138 9.031838 39 H 11.085703 12.078602 12.394055 11.799304 10.821079 40 H 9.929214 10.633745 10.463087 9.594565 8.846517 41 H 7.523091 8.313480 8.235882 7.376948 6.508098 42 H 4.065659 5.020355 5.102612 4.185223 2.931017 43 H 4.462673 5.698481 6.162558 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730656 3.021029 2.508201 1.401752 27 C 7.223566 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220157 4.265429 2.794416 29 C 6.476246 5.552764 4.974252 3.757488 2.422286 30 C 5.109654 4.168458 3.799152 2.478752 1.402557 31 C 8.799495 7.748786 6.624665 5.695298 4.224309 32 H 6.611446 7.815414 9.847623 10.014188 11.360382 33 H 4.654045 5.271173 6.595625 7.207314 8.651498 34 H 3.879035 4.603667 6.250464 6.590829 7.961127 35 H 6.020372 7.086610 9.181399 8.919321 9.958145 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835572 3.486786 1.081757 2.241120 2.944458 38 H 6.206897 4.845771 2.715189 2.748220 2.168154 39 H 8.157885 6.876986 5.059204 4.653513 3.405155 40 H 6.958291 6.195211 5.919933 4.625466 3.406385 41 H 4.481720 3.781780 4.074656 2.669610 2.150343 42 H 2.694568 3.884267 6.082660 5.894695 7.090491 43 H 2.764273 3.470888 5.186823 5.365384 6.680040 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492288 13.744736 13.969748 12.973695 11.643790 33 H 9.496657 10.848654 11.411921 10.726924 9.359054 34 H 8.963652 10.245826 10.627441 9.804455 8.458998 35 H 11.203631 12.232583 12.149283 11.015993 9.868424 36 H 6.254930 7.328237 7.317987 6.226442 4.926355 37 H 2.887012 4.220741 5.270102 5.310307 4.321356 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412584 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291637 9.443208 9.555961 8.539671 7.252183 43 H 7.685562 8.936898 9.298515 8.492765 7.167839 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830303 4.165822 0.000000 34 H 12.014279 5.238742 3.876449 0.000000 35 H 13.358009 6.163867 7.358643 4.263467 0.000000 36 H 8.635855 6.801139 5.435130 4.512536 5.832783 37 H 6.601864 10.683920 7.201684 6.999944 10.110656 38 H 4.578029 12.488240 9.222485 8.875686 11.479620 39 H 2.673873 14.626051 11.561745 11.056354 13.198322 40 H 2.675617 13.320584 11.359757 10.323193 11.138698 41 H 4.594959 10.902189 8.938112 7.912109 9.009883 42 H 10.879790 4.589836 3.830850 4.538326 6.140694 43 H 10.673379 5.132858 2.757832 4.520974 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610160 2.214332 0.000000 39 H 8.328857 4.661461 2.450467 0.000000 40 H 6.550771 6.335724 4.962030 4.307555 0.000000 41 H 4.118737 4.806702 4.304431 4.960358 2.477848 42 H 2.674341 7.055738 8.462774 10.374446 8.879950 43 H 3.312452 6.014264 7.645568 9.756596 9.027435 41 42 43 41 H 0.000000 42 H 6.517008 0.000000 43 H 6.661107 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149179 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048982382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000026 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 4.00D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3340 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2679 592. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000438 -0.000000064 -0.000000142 2 9 -0.000001382 0.000001012 0.000000619 3 9 0.000000211 -0.000000129 -0.000000081 4 8 -0.000000911 -0.000000061 -0.000000216 5 1 -0.000001041 0.000000203 0.000000009 6 7 -0.000001720 -0.000000608 -0.000000876 7 7 -0.000000920 -0.000000658 -0.000000590 8 7 -0.000000956 -0.000000536 -0.000000651 9 7 0.000000491 0.000000053 0.000000046 10 7 0.000002668 0.000000191 0.000000622 11 6 -0.000001386 -0.000000576 -0.000000773 12 6 -0.000001457 -0.000000532 -0.000000696 13 6 -0.000000505 -0.000000560 -0.000000609 14 6 -0.000000472 -0.000000076 -0.000000218 15 6 -0.000000569 0.000000215 0.000000044 16 6 -0.000000958 0.000000458 0.000000251 17 6 -0.000000983 0.000000753 0.000000433 18 6 -0.000000528 0.000000838 0.000000576 19 6 -0.000000194 0.000000228 0.000000338 20 6 -0.000000179 0.000000273 0.000000111 21 6 -0.000000023 -0.000000083 -0.000000141 22 6 0.000000020 -0.000000068 0.000000031 23 6 -0.000000008 -0.000000032 0.000000010 24 6 0.000000469 -0.000000029 0.000000108 25 6 0.000000950 0.000000071 0.000000206 26 6 0.000000931 0.000000037 0.000000241 27 6 0.000001375 0.000000134 0.000000329 28 6 0.000001835 0.000000118 0.000000451 29 6 0.000001840 0.000000093 0.000000457 30 6 0.000001398 0.000000109 0.000000320 31 6 0.000002311 0.000000144 0.000000491 32 1 -0.000001487 -0.000000609 -0.000000784 33 1 -0.000001562 -0.000000613 -0.000000773 34 1 -0.000001281 0.000000477 0.000000179 35 1 -0.000000596 0.000000963 0.000000736 36 1 0.000000307 -0.000000073 -0.000000023 37 1 -0.000000114 -0.000000015 0.000000001 38 1 0.000000604 -0.000000004 0.000000110 39 1 0.000001387 0.000000084 0.000000300 40 1 0.000002195 0.000000155 0.000000509 41 1 0.000001400 0.000000087 0.000000312 42 1 -0.000000191 -0.000000626 -0.000000554 43 1 -0.000000528 -0.000000740 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000756 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 0.000000024 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 45 DE= -1.73D-11 DEPred=-7.71D-12 R= 2.24D+00 Trust test= 2.24D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00326 0.00487 0.00671 0.01035 Eigenvalues --- 0.01157 0.01483 0.01525 0.01703 0.01786 Eigenvalues --- 0.01812 0.01837 0.01876 0.02045 0.02064 Eigenvalues --- 0.02073 0.02103 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02176 0.02201 0.02209 0.02219 Eigenvalues --- 0.02303 0.02384 0.02411 0.02476 0.02499 Eigenvalues --- 0.02528 0.04042 0.04520 0.04827 0.05043 Eigenvalues --- 0.05481 0.06305 0.06664 0.07160 0.07352 Eigenvalues --- 0.07502 0.08462 0.09374 0.11436 0.12722 Eigenvalues --- 0.14793 0.15641 0.15829 0.15930 0.15969 Eigenvalues --- 0.15998 0.16006 0.16015 0.16020 0.16088 Eigenvalues --- 0.16183 0.16358 0.18682 0.20970 0.22020 Eigenvalues --- 0.22439 0.22971 0.23112 0.23467 0.23751 Eigenvalues --- 0.23919 0.24082 0.24243 0.24725 0.25010 Eigenvalues --- 0.25119 0.25243 0.25447 0.25798 0.26247 Eigenvalues --- 0.27423 0.28302 0.31529 0.33324 0.34310 Eigenvalues --- 0.34387 0.34731 0.34982 0.35235 0.35322 Eigenvalues --- 0.35355 0.35389 0.35442 0.35557 0.35778 Eigenvalues --- 0.35840 0.35980 0.36231 0.36664 0.39682 Eigenvalues --- 0.39886 0.40489 0.41211 0.41707 0.42385 Eigenvalues --- 0.42994 0.43664 0.44736 0.45518 0.45646 Eigenvalues --- 0.46519 0.46593 0.46705 0.47347 0.48522 Eigenvalues --- 0.49149 0.49979 0.51403 0.51821 0.52169 Eigenvalues --- 0.53419 0.53958 0.54264 0.55627 0.57394 Eigenvalues --- 0.59745 0.66102 1.26347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.56196801D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59301 0.40699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 -0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 0.00000 0.00000 2.59848 R5 1.82751 0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 0.00000 -0.00000 0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 -0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 -0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 -0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 0.00000 -0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 0.00000 -0.00000 0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 -0.00000 0.00000 2.95515 R22 2.79508 0.00000 -0.00000 0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 0.00000 0.00000 2.61855 R29 2.06027 -0.00000 -0.00000 0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 0.00000 0.00000 2.58864 R31 2.60985 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 -0.00000 0.00000 1.95787 A9 2.01043 -0.00000 -0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 -0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 -0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 -0.00000 -0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 -0.00000 0.00000 -0.00000 1.91355 A21 1.83577 0.00000 0.00000 -0.00000 0.00000 1.83577 A22 1.95590 -0.00000 -0.00000 0.00000 0.00000 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D59 3.13898 0.00000 -0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 0.00000 -0.00000 -0.05195 D61 0.05231 0.00000 0.00000 -0.00000 0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D63 -3.10966 -0.00000 0.00000 -0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 -0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 -0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 -0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 0.00000 -0.00000 3.05220 D69 3.06469 -0.00000 -0.00000 0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12301 0.00000 0.00000 0.00000 0.00000 -3.12301 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 -0.00000 -0.00000 0.00000 0.00000 3.13518 D77 -3.13072 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-0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.941243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190257 5.354459 7.722087 2 9 0 -0.343996 7.429805 1.434587 3 9 0 2.934385 10.161151 4.812047 4 8 0 2.704679 5.928749 5.037162 5 1 0 1.758390 5.737552 4.980415 6 7 0 5.193134 6.071977 1.651760 7 7 0 4.919356 8.139119 2.531016 8 7 0 4.746128 7.191215 3.480008 9 7 0 1.870559 7.727013 8.747128 10 7 0 -0.083954 9.144905 15.957707 11 6 0 5.185179 7.417327 1.457176 12 6 0 4.908811 5.969087 2.937725 13 6 0 4.398247 7.547528 4.833180 14 6 0 2.893228 7.321127 5.129239 15 6 0 2.002714 8.103253 4.109082 16 6 0 1.188291 7.402134 3.213847 17 6 0 0.434977 8.117611 2.294449 18 6 0 0.419873 9.513698 2.277634 19 6 0 1.253710 10.206758 3.140467 20 6 0 2.035012 9.495769 4.012564 21 6 0 2.540015 7.843626 6.467129 22 6 0 2.190728 7.122124 7.591759 23 6 0 1.766252 5.502505 9.344083 24 6 0 1.638423 6.849376 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088915 6.426559 12.139429 27 6 0 0.740244 6.891740 13.397833 28 6 0 0.569749 8.267096 13.607353 29 6 0 0.752268 9.169064 12.548981 30 6 0 1.100344 8.693407 11.295563 31 6 0 0.209364 8.751030 14.903704 32 1 0 5.387101 7.879734 0.500219 33 1 0 4.812941 5.058628 3.511162 34 1 0 1.162584 6.319541 3.176725 35 1 0 -0.287878 10.011857 1.614639 36 1 0 2.549572 8.921498 6.592726 37 1 0 1.620452 4.619415 9.951613 38 1 0 1.221041 5.359275 12.000111 39 1 0 0.600948 6.196383 14.218111 40 1 0 0.620220 10.232778 12.714059 41 1 0 1.242704 9.382991 10.471269 42 1 0 4.653375 8.595530 4.974129 43 1 0 4.975021 6.932523 5.528062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089581 0.000000 3 F 5.668011 5.441991 0.000000 4 O 2.793431 4.952388 4.244605 0.000000 5 H 2.801791 4.456079 4.580343 0.967078 0.000000 6 N 6.810358 5.705319 5.640098 4.204030 4.794711 7 N 6.492267 5.422929 3.637558 4.008902 4.664631 8 N 5.282176 5.490905 3.725219 2.861130 3.645674 9 N 2.604214 7.646296 4.747801 4.206347 4.261298 10 N 9.346922 14.626353 11.591758 11.720854 11.640671 11 C 7.243900 5.529235 4.883626 4.602721 5.194010 12 C 5.537005 5.655538 4.998484 3.044251 3.761828 13 C 4.246240 5.835508 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857978 1.408100 1.953898 15 C 4.543660 3.621257 2.365822 2.466284 2.532875 16 C 5.051845 2.348283 3.635280 2.791913 2.493313 17 C 6.338396 1.348792 4.094069 4.179131 3.824985 18 C 7.076411 2.374202 3.628390 5.068254 4.832797 19 C 6.738930 3.629622 2.370850 4.899401 4.859415 20 C 5.561934 4.071099 1.375056 3.771192 3.890687 21 C 2.809484 5.815088 2.875022 2.395552 2.693845 22 C 1.772463 6.665603 4.185154 2.866051 2.987151 23 C 1.683024 8.409981 6.603550 4.428532 4.370001 24 C 2.562588 8.547724 6.068233 4.898721 4.878450 25 C 3.992440 9.774596 7.074983 6.358555 6.314360 26 C 4.677100 10.846815 8.428729 7.300733 7.223186 27 C 6.056390 12.024323 9.445582 8.642174 8.556967 28 C 6.763568 12.235694 9.302492 9.136408 9.068380 29 C 6.318064 11.302945 8.099754 8.410646 8.370827 30 C 5.010610 10.045977 6.895937 7.027432 7.003656 31 C 8.187567 13.545071 10.547783 10.561274 10.485809 32 H 8.291695 5.824169 5.460086 5.620105 6.150500 33 H 4.969696 6.043893 5.590797 2.744185 3.456866 34 H 4.758971 2.556856 4.535584 2.447857 1.986704 35 H 8.070528 2.588930 4.541881 6.110715 5.812516 36 H 3.758767 6.099531 2.203552 3.376445 3.655547 37 H 2.415731 9.181344 7.671532 5.200166 5.097261 38 H 4.386444 10.879648 8.812595 7.141998 7.050388 39 H 6.740405 12.877606 10.470833 9.422692 9.321224 40 H 7.154215 11.662455 8.234214 9.044577 9.017302 41 H 4.968393 9.380521 5.957693 6.602929 6.610948 42 H 4.911493 6.233858 2.330743 3.303499 4.068048 43 H 3.880585 6.730214 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007677 6.935780 6.024826 0.000000 10 N 15.554763 14.363869 13.521817 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014113 15.524615 12 C 1.321034 2.207841 1.346899 6.787521 14.301519 13 C 3.595904 2.433411 1.441892 4.662662 12.099456 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510354 3.316381 2.958694 4.655158 12.075973 16 C 4.499800 3.863968 3.574008 5.584643 12.925240 17 C 5.218977 4.490666 4.566156 6.621973 13.711646 18 C 5.917870 4.711584 5.055305 6.866664 13.694314 19 C 5.901841 4.252473 4.626637 6.161517 12.930527 20 C 5.222019 3.514957 3.597879 5.056840 12.136703 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738014 5.838733 4.841625 1.342862 8.902523 23 C 8.440359 7.956864 6.791081 2.305574 7.773696 24 C 8.858982 8.014888 6.987428 1.337213 6.858080 25 C 10.281724 9.325372 8.352163 2.437193 5.387105 26 C 11.267722 10.484595 9.431091 3.716162 4.831591 27 C 12.588505 11.709340 10.700469 4.858431 3.508419 28 C 13.005016 11.900449 11.007396 5.060196 2.592690 29 C 12.168100 10.898854 10.104903 4.217128 3.509881 30 C 10.799341 9.576501 8.753926 2.832255 4.831356 31 C 14.409348 13.252994 12.390160 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572155 13.985482 34 H 4.316497 4.223877 3.700485 5.788920 13.148765 35 H 6.750224 5.609116 6.064391 7.794341 14.370691 36 H 6.286600 4.767125 4.184226 2.555249 9.730788 37 H 9.152134 8.850782 7.633196 3.342231 7.710916 38 H 11.107378 10.538919 9.400766 4.075531 5.629971 39 H 13.379717 12.609958 11.553313 5.821202 3.491284 40 H 12.672737 11.249904 10.561340 4.855795 3.492933 41 H 10.215305 8.838133 8.121304 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768008 11.974267 43 H 3.976661 3.231294 2.076978 4.542168 11.801074 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198951 3.791062 2.563538 1.563796 0.000000 16 C 4.365918 3.996516 3.598221 2.565561 1.398677 17 C 4.873997 5.004513 4.741060 3.835807 2.398102 18 C 5.270301 5.757652 5.120947 4.365376 2.801596 19 C 5.105962 5.599887 4.452516 3.869122 2.433918 20 C 4.557794 4.674558 3.170794 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432383 22 C 6.832787 5.511579 3.558633 2.568484 3.623121 23 C 8.806754 7.150860 5.608722 4.726772 5.850218 24 C 9.018012 7.588893 5.663282 4.791092 5.769576 25 C 10.383191 9.013994 6.984049 6.162054 7.047046 26 C 11.483533 9.973578 8.098737 7.293734 8.254260 27 C 12.751979 11.297880 9.336184 8.555077 9.452115 28 C 13.025018 11.745181 9.600067 8.841483 9.607153 29 C 12.072589 10.949564 8.686549 7.940475 8.598340 30 C 10.728845 9.580177 7.345175 6.566668 7.266915 31 C 14.399535 13.153276 10.973177 10.236596 10.961733 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510350 3.770167 3.836836 2.794748 2.180994 35 H 6.058939 6.715663 6.196103 5.450860 3.887393 36 H 5.965134 5.257545 2.898516 2.195695 2.671529 37 H 9.627619 7.863177 6.518309 5.672257 6.813107 38 H 11.450041 9.802977 8.139287 7.338525 8.390993 39 H 13.614233 12.077105 10.213814 9.440719 10.382368 40 H 12.469283 11.495555 9.142883 8.436454 8.971722 41 H 10.032986 9.047064 6.716728 5.959261 6.533970 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681614 4.983574 4.278511 3.001582 22 C 4.499933 5.668787 6.090605 5.496087 4.297566 23 C 6.443790 7.635994 8.236329 7.802407 6.666595 24 C 6.554001 7.637324 8.006610 7.404615 6.311728 25 C 7.861133 8.855501 9.106023 8.442839 7.428727 26 C 8.979290 10.010541 10.355339 9.762089 8.738483 27 C 10.206607 11.175020 11.429615 10.791967 9.825510 28 C 10.447761 11.314694 11.399079 10.667042 9.783486 29 C 9.510882 10.313178 10.282500 9.478839 8.638436 30 C 8.184696 9.044020 9.080691 8.295742 7.386437 31 C 11.808073 12.627170 12.650834 11.898889 11.068177 32 H 5.022139 5.272511 5.522898 5.428708 5.117093 33 H 4.326488 5.477620 6.377169 6.269672 5.258946 34 H 1.083534 2.130933 3.400386 3.888454 3.398261 35 H 3.398116 2.138418 1.090246 2.177758 3.378196 36 H 3.946945 4.857255 4.848333 3.905028 2.692916 37 H 7.302587 8.501463 9.180705 8.817291 7.695647 38 H 9.020686 10.120582 10.603191 10.099131 9.031835 39 H 11.085695 12.078591 12.394044 11.799297 10.821075 40 H 9.929213 10.633744 10.463086 9.594564 8.846515 41 H 7.523093 8.313482 8.235883 7.376949 6.508098 42 H 4.065660 5.020355 5.102612 4.185223 2.931017 43 H 4.462674 5.698481 6.162559 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815415 9.847624 10.014189 11.360383 33 H 4.654046 5.271174 6.595628 7.207317 8.651501 34 H 3.879034 4.603666 6.250462 6.590826 7.961123 35 H 6.020371 7.086607 9.181395 8.919316 9.958139 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835572 3.486786 1.081757 2.241121 2.944458 38 H 6.206898 4.845771 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481718 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884268 6.082662 5.894697 7.090493 43 H 2.764274 3.470890 5.186826 5.365388 6.680044 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492291 13.744739 13.969749 12.973693 11.643788 33 H 9.496663 10.848660 11.411924 10.726925 9.359054 34 H 8.963645 10.245819 10.627437 9.804454 8.458997 35 H 11.203621 12.232572 12.149275 11.015989 9.868422 36 H 6.254930 7.328237 7.317987 6.226440 4.926354 37 H 2.887013 4.220742 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291642 9.443213 9.555962 8.539669 7.252181 43 H 7.685571 8.936906 9.298518 8.492765 7.167838 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830306 4.165822 0.000000 34 H 12.014274 5.238744 3.876449 0.000000 35 H 13.358000 6.163868 7.358643 4.263467 0.000000 36 H 8.635855 6.801139 5.435130 4.512535 5.832782 37 H 6.601865 10.683922 7.201687 6.999941 10.110652 38 H 4.578029 12.488246 9.222494 8.875678 11.479607 39 H 2.673873 14.626055 11.561752 11.056346 13.198308 40 H 2.675617 13.320580 11.359756 10.323193 11.138696 41 H 4.594959 10.902185 8.938109 7.912111 9.009885 42 H 10.879791 4.589836 3.830850 4.538326 6.140695 43 H 10.673383 5.132858 2.757832 4.520975 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536542 0.000000 38 H 6.610162 2.214332 0.000000 39 H 8.328858 4.661461 2.450467 0.000000 40 H 6.550769 6.335726 4.962030 4.307555 0.000000 41 H 4.118735 4.806704 4.304431 4.960358 2.477848 42 H 2.674340 7.055739 8.462782 10.374452 8.879945 43 H 3.312452 6.014267 7.645580 9.756606 9.027432 41 42 43 41 H 0.000000 42 H 6.517002 0.000000 43 H 6.661102 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049331975 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000010 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2166. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2662 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2166. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2528 1381. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 2 cycles NFock= 2 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 -0.000000458 -0.000000064 -0.000000078 2 9 -0.000001388 0.000000998 0.000000602 3 9 0.000000216 -0.000000117 -0.000000066 4 8 -0.000000917 -0.000000058 -0.000000213 5 1 -0.000001044 0.000000192 0.000000003 6 7 -0.000001689 -0.000000673 -0.000000968 7 7 -0.000000951 -0.000000782 -0.000000458 8 7 -0.000000948 -0.000000481 -0.000000753 9 7 0.000000498 -0.000000027 0.000000061 10 7 0.000002676 0.000000182 0.000000603 11 6 -0.000001383 -0.000000499 -0.000000778 12 6 -0.000001503 -0.000000429 -0.000000531 13 6 -0.000000458 -0.000000576 -0.000000688 14 6 -0.000000486 -0.000000020 -0.000000203 15 6 -0.000000557 0.000000151 0.000000066 16 6 -0.000000913 0.000000478 0.000000283 17 6 -0.000001013 0.000000684 0.000000427 18 6 -0.000000606 0.000000708 0.000000498 19 6 -0.000000163 0.000000594 0.000000360 20 6 -0.000000128 0.000000093 0.000000162 21 6 -0.000000049 -0.000000117 -0.000000086 22 6 0.000000015 -0.000000022 0.000000041 23 6 0.000000009 -0.000000029 -0.000000050 24 6 0.000000500 0.000000028 0.000000018 25 6 0.000000942 0.000000074 0.000000198 26 6 0.000000940 0.000000029 0.000000248 27 6 0.000001385 0.000000124 0.000000338 28 6 0.000001842 0.000000091 0.000000427 29 6 0.000001836 0.000000105 0.000000433 30 6 0.000001392 0.000000109 0.000000308 31 6 0.000002291 0.000000171 0.000000552 32 1 -0.000001481 -0.000000613 -0.000000802 33 1 -0.000001559 -0.000000631 -0.000000787 34 1 -0.000001286 0.000000483 0.000000177 35 1 -0.000000600 0.000000981 0.000000718 36 1 0.000000306 -0.000000100 -0.000000025 37 1 -0.000000110 0.000000014 -0.000000019 38 1 0.000000618 0.000000004 0.000000116 39 1 0.000001404 0.000000088 0.000000305 40 1 0.000002177 0.000000159 0.000000510 41 1 0.000001382 0.000000079 0.000000316 42 1 -0.000000199 -0.000000651 -0.000000549 43 1 -0.000000540 -0.000000730 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002676 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000029 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 46 DE= 2.55D-11 DEPred=-1.94D-12 R=-1.31D+01 Trust test=-1.31D+01 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00046 0.00316 0.00492 0.00608 0.01030 Eigenvalues --- 0.01138 0.01479 0.01523 0.01702 0.01785 Eigenvalues --- 0.01788 0.01824 0.01880 0.02048 0.02064 Eigenvalues --- 0.02075 0.02096 0.02128 0.02132 0.02169 Eigenvalues --- 0.02173 0.02180 0.02201 0.02210 0.02228 Eigenvalues --- 0.02303 0.02382 0.02412 0.02472 0.02497 Eigenvalues --- 0.02527 0.04054 0.04526 0.04827 0.05032 Eigenvalues --- 0.05478 0.06222 0.06656 0.07100 0.07347 Eigenvalues --- 0.07510 0.08463 0.09357 0.11479 0.12704 Eigenvalues --- 0.14736 0.15630 0.15801 0.15927 0.15956 Eigenvalues --- 0.15997 0.16006 0.16014 0.16021 0.16082 Eigenvalues --- 0.16185 0.16336 0.18630 0.20753 0.22016 Eigenvalues --- 0.22438 0.22961 0.23099 0.23485 0.23755 Eigenvalues --- 0.23912 0.24087 0.24246 0.24718 0.25018 Eigenvalues --- 0.25119 0.25245 0.25449 0.25799 0.26276 Eigenvalues --- 0.27399 0.28306 0.31545 0.33257 0.34272 Eigenvalues --- 0.34394 0.34738 0.34981 0.35233 0.35321 Eigenvalues --- 0.35353 0.35386 0.35442 0.35557 0.35780 Eigenvalues --- 0.35840 0.35968 0.36293 0.36698 0.39689 Eigenvalues --- 0.39807 0.40679 0.41183 0.41720 0.42386 Eigenvalues --- 0.42955 0.43640 0.44756 0.45523 0.45660 Eigenvalues --- 0.46547 0.46606 0.46720 0.47356 0.48513 Eigenvalues --- 0.49077 0.49918 0.51431 0.51860 0.52213 Eigenvalues --- 0.53390 0.53984 0.54286 0.55652 0.57403 Eigenvalues --- 0.59730 0.66085 1.26375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-6.23690969D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54122 0.45878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 -0.00000 0.00000 0.00000 0.00000 3.18045 R3 2.54885 0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 -0.00000 0.00000 0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 -0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 -0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 -0.00000 0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 -0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92998 0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 -0.00000 -0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 -0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 -0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 0.00000 -0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 -0.00000 0.00000 0.00000 2.60985 R32 2.05074 -0.00000 -0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 -0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 -0.00000 0.00000 0.00000 0.00000 2.04422 R35 2.78023 0.00000 -0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 -0.00000 0.00000 0.00000 2.65045 R38 2.61953 0.00000 -0.00000 0.00000 0.00000 2.61953 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 -0.00000 -0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 -0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 0.00000 -0.00000 0.00000 -0.00000 2.61743 R45 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R46 2.04863 -0.00000 0.00000 -0.00000 0.00000 2.04863 A1 1.55400 -0.00000 -0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 0.00000 -0.00000 0.00000 0.00000 1.90748 A3 1.78766 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 -0.00000 0.00000 0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 -0.00000 0.00000 0.00000 2.25391 A8 1.95787 -0.00000 -0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 -0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 -0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 -0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 0.00000 -0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 -0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 -0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 -0.00000 -0.00000 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0.00000 -3.12981 D41 2.00260 -0.00000 -0.00000 0.00000 0.00000 2.00260 D42 -1.08520 -0.00000 -0.00000 0.00000 0.00000 -1.08520 D43 -2.18309 0.00000 -0.00000 0.00000 0.00000 -2.18309 D44 1.01229 0.00000 -0.00000 0.00000 0.00000 1.01229 D45 0.11203 0.00000 0.00000 -0.00000 -0.00000 0.11203 D46 -3.02588 0.00000 0.00000 -0.00000 -0.00000 -3.02588 D47 -1.93161 0.00000 0.00000 -0.00000 -0.00000 -1.93161 D48 1.21367 0.00000 0.00000 -0.00000 -0.00000 1.21367 D49 2.25254 0.00000 0.00000 -0.00000 -0.00000 2.25254 D50 -0.88536 0.00000 0.00000 -0.00000 -0.00000 -0.88536 D51 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D52 -0.02701 0.00000 0.00000 -0.00000 -0.00000 -0.02701 D53 -0.02153 0.00000 -0.00000 0.00000 -0.00000 -0.02153 D54 3.06296 -0.00000 -0.00000 -0.00000 -0.00000 3.06296 D55 0.05263 -0.00000 -0.00000 0.00000 0.00000 0.05263 D56 -3.12650 -0.00000 -0.00000 0.00000 0.00000 -3.12650 D57 -3.03616 -0.00000 -0.00000 0.00000 0.00000 -3.03616 D58 0.06789 -0.00000 -0.00000 0.00000 0.00000 0.06789 D59 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 0.00000 0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 -0.00000 0.00000 0.00000 0.05231 D62 -3.13863 0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 -0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 -0.00000 0.00000 0.00000 0.08273 D65 0.08200 -0.00000 -0.00000 0.00000 0.00000 0.08200 D66 -3.00880 -0.00000 -0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 0.00000 0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 -0.00000 0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 0.00000 -0.00000 0.00000 0.00000 0.07740 D72 -3.12301 0.00000 -0.00000 0.00000 0.00000 -3.12301 D73 -3.06783 0.00000 -0.00000 0.00000 0.00000 -3.06783 D74 0.01495 0.00000 -0.00000 0.00000 -0.00000 0.01495 D75 0.00354 -0.00000 0.00000 -0.00000 0.00000 0.00354 D76 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D77 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D78 0.00092 0.00000 0.00000 -0.00000 0.00000 0.00092 D79 -3.08415 0.00000 0.00000 0.00000 0.00001 -3.08414 D80 0.05775 0.00000 0.00000 0.00000 0.00001 0.05775 D81 0.06795 0.00000 0.00001 0.00000 0.00001 0.06796 D82 -3.07334 0.00000 0.00000 0.00000 0.00001 -3.07333 D83 -3.13888 -0.00000 -0.00000 0.00000 0.00000 -3.13888 D84 0.00763 0.00000 0.00000 0.00000 0.00000 0.00763 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 -0.00000 0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13598 -0.00000 -0.00000 -0.00000 -0.00000 3.13598 D94 -0.00409 -0.00000 -0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 0.00000 0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.788732D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190256 5.354458 7.722087 2 9 0 -0.343996 7.429808 1.434588 3 9 0 2.934388 10.161150 4.812047 4 8 0 2.704679 5.928748 5.037162 5 1 0 1.758389 5.737552 4.980415 6 7 0 5.193132 6.071978 1.651758 7 7 0 4.919357 8.139119 2.531017 8 7 0 4.746128 7.191214 3.480008 9 7 0 1.870559 7.727013 8.747128 10 7 0 -0.083955 9.144906 15.957706 11 6 0 5.185179 7.417328 1.457176 12 6 0 4.908810 5.969086 2.937723 13 6 0 4.398248 7.547526 4.833179 14 6 0 2.893229 7.321126 5.129239 15 6 0 2.002715 8.103253 4.109082 16 6 0 1.188291 7.402135 3.213847 17 6 0 0.434978 8.117612 2.294450 18 6 0 0.419874 9.513700 2.277636 19 6 0 1.253712 10.206759 3.140468 20 6 0 2.035014 9.495769 4.012565 21 6 0 2.540016 7.843625 6.467129 22 6 0 2.190728 7.122123 7.591759 23 6 0 1.766251 5.502505 9.344083 24 6 0 1.638422 6.849376 9.728965 25 6 0 1.271639 7.319079 11.074099 26 6 0 1.088920 6.426560 12.139431 27 6 0 0.740248 6.891741 13.397834 28 6 0 0.569748 8.267096 13.607352 29 6 0 0.752262 9.169064 12.548979 30 6 0 1.100338 8.693407 11.295561 31 6 0 0.209363 8.751031 14.903703 32 1 0 5.387101 7.879736 0.500219 33 1 0 4.812939 5.058627 3.511159 34 1 0 1.162583 6.319542 3.176726 35 1 0 -0.287877 10.011860 1.614641 36 1 0 2.549574 8.921497 6.592726 37 1 0 1.620449 4.619415 9.951613 38 1 0 1.221050 5.359276 12.000113 39 1 0 0.600957 6.196385 14.218113 40 1 0 0.620210 10.232778 12.714056 41 1 0 1.242694 9.382991 10.471266 42 1 0 4.653376 8.595528 4.974130 43 1 0 4.975022 6.932519 5.528061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089581 0.000000 3 F 5.668011 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801791 4.456080 4.580343 0.967079 0.000000 6 N 6.810360 5.705319 5.640096 4.204031 4.794712 7 N 6.492267 5.422930 3.637556 4.008903 4.664632 8 N 5.282177 5.490905 3.725218 2.861130 3.645674 9 N 2.604214 7.646295 4.747801 4.206347 4.261298 10 N 9.346922 14.626351 11.591758 11.720854 11.640670 11 C 7.243902 5.529236 4.883624 4.602722 5.194011 12 C 5.537007 5.655537 4.998483 3.044251 3.761828 13 C 4.246241 5.835509 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857978 1.408100 1.953898 15 C 4.543660 3.621257 2.365822 2.466284 2.532875 16 C 5.051845 2.348284 3.635280 2.791913 2.493313 17 C 6.338396 1.348791 4.094069 4.179131 3.824985 18 C 7.076411 2.374202 3.628390 5.068254 4.832797 19 C 6.738929 3.629622 2.370850 4.899401 4.859415 20 C 5.561934 4.071099 1.375056 3.771191 3.890687 21 C 2.809484 5.815088 2.875022 2.395552 2.693845 22 C 1.772463 6.665602 4.185154 2.866052 2.987151 23 C 1.683024 8.409980 6.603550 4.428533 4.370001 24 C 2.562588 8.547723 6.068233 4.898721 4.878449 25 C 3.992440 9.774595 7.074983 6.358555 6.314359 26 C 4.677100 10.846816 8.428729 7.300734 7.223186 27 C 6.056390 12.024324 9.445582 8.642174 8.556968 28 C 6.763568 12.235693 9.302492 9.136408 9.068379 29 C 6.318064 11.302941 8.099754 8.410646 8.370826 30 C 5.010610 10.045973 6.895938 7.027432 7.003654 31 C 8.187567 13.545070 10.547782 10.561274 10.485809 32 H 8.291696 5.824170 5.460084 5.620106 6.150501 33 H 4.969698 6.043892 5.590796 2.744186 3.456867 34 H 4.758971 2.556856 4.535584 2.447857 1.986704 35 H 8.070528 2.588930 4.541881 6.110715 5.812516 36 H 3.758767 6.099531 2.203552 3.376445 3.655547 37 H 2.415731 9.181344 7.671532 5.200167 5.097261 38 H 4.386444 10.879651 8.812594 7.141999 7.050389 39 H 6.740405 12.877608 10.470833 9.422693 9.321225 40 H 7.154215 11.662450 8.234214 9.044577 9.017300 41 H 4.968393 9.380515 5.957694 6.602929 6.610946 42 H 4.911493 6.233859 2.330743 3.303499 4.068048 43 H 3.880586 6.730214 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007678 6.935779 6.024826 0.000000 10 N 15.554764 14.363868 13.521818 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014113 15.524615 12 C 1.321034 2.207841 1.346898 6.787522 14.301520 13 C 3.595904 2.433411 1.441892 4.662662 12.099457 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510353 3.316380 2.958693 4.655157 12.075972 16 C 4.499799 3.863969 3.574008 5.584642 12.925238 17 C 5.218976 4.490666 4.566156 6.621972 13.711644 18 C 5.917869 4.711584 5.055305 6.866663 13.694312 19 C 5.901839 4.252472 4.626636 6.161516 12.930525 20 C 5.222017 3.514956 3.597878 5.056840 12.136702 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738015 5.838733 4.841625 1.342862 8.902522 23 C 8.440361 7.956864 6.791082 2.305574 7.773696 24 C 8.858983 8.014888 6.987428 1.337213 6.858080 25 C 10.281726 9.325372 8.352164 2.437193 5.387104 26 C 11.267722 10.484595 9.431091 3.716162 4.831591 27 C 12.588506 11.709339 10.700469 4.858431 3.508419 28 C 13.005017 11.900449 11.007397 5.060196 2.592690 29 C 12.168102 10.898855 10.104904 4.217128 3.509881 30 C 10.799342 9.576501 8.753927 2.832255 4.831356 31 C 14.409349 13.252994 12.390161 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445881 33 H 2.151464 3.234413 2.133861 6.572157 13.985484 34 H 4.316497 4.223878 3.700485 5.788919 13.148764 35 H 6.750223 5.609116 6.064390 7.794340 14.370689 36 H 6.286599 4.767124 4.184226 2.555249 9.730788 37 H 9.152136 8.850783 7.633197 3.342231 7.710915 38 H 11.107378 10.538918 9.400765 4.075531 5.629971 39 H 13.379717 12.609957 11.553313 5.821202 3.491284 40 H 12.672739 11.249905 10.561342 4.855795 3.492933 41 H 10.215307 8.838134 8.121307 2.471665 5.649576 42 H 4.206875 2.499571 2.052584 4.768008 11.974267 43 H 3.976661 3.231293 2.076978 4.542168 11.801075 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365918 3.996515 3.598221 2.565561 1.398677 17 C 4.873996 5.004512 4.741060 3.835807 2.398103 18 C 5.270300 5.757651 5.120947 4.365376 2.801596 19 C 5.105960 5.599885 4.452516 3.869122 2.433917 20 C 4.557792 4.674556 3.170794 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832788 5.511580 3.558633 2.568484 3.623120 23 C 8.806755 7.150862 5.608723 4.726772 5.850217 24 C 9.018012 7.588894 5.663282 4.791092 5.769575 25 C 10.383191 9.013995 6.984049 6.162054 7.047046 26 C 11.483533 9.973579 8.098736 7.293734 8.254260 27 C 12.751979 11.297881 9.336183 8.555077 9.452115 28 C 13.025018 11.745182 9.600068 8.841483 9.607152 29 C 12.072590 10.949566 8.686550 7.940475 8.598339 30 C 10.728845 9.580179 7.345177 6.566668 7.266914 31 C 14.399535 13.153277 10.973178 10.236596 10.961732 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510351 3.770167 3.836836 2.794748 2.180994 35 H 6.058938 6.715662 6.196103 5.450860 3.887393 36 H 5.965134 5.257544 2.898516 2.195695 2.671528 37 H 9.627621 7.863179 6.518310 5.672257 6.813107 38 H 11.450041 9.802977 8.139285 7.338525 8.390994 39 H 13.614232 12.077105 10.213813 9.440719 10.382368 40 H 12.469284 11.495557 9.142886 8.436455 8.971720 41 H 10.032988 9.047067 6.716730 5.959261 6.533968 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681614 4.983574 4.278511 3.001582 22 C 4.499933 5.668786 6.090605 5.496087 4.297566 23 C 6.443790 7.635994 8.236328 7.802407 6.666594 24 C 6.554000 7.637324 8.006609 7.404615 6.311728 25 C 7.861132 8.855500 9.106021 8.442838 7.428727 26 C 8.979290 10.010541 10.355339 9.762090 8.738483 27 C 10.206607 11.175020 11.429615 10.791967 9.825510 28 C 10.447760 11.314692 11.399077 10.667041 9.783485 29 C 9.510880 10.313175 10.282497 9.478836 8.638435 30 C 8.184694 9.044017 9.080687 8.295740 7.386436 31 C 11.808071 12.627168 12.650832 11.898887 11.068176 32 H 5.022140 5.272511 5.522897 5.428706 5.117091 33 H 4.326487 5.477619 6.377168 6.269670 5.258945 34 H 1.083534 2.130933 3.400386 3.888454 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857255 4.848333 3.905028 2.692915 37 H 7.302587 8.501463 9.180704 8.817290 7.695647 38 H 9.020688 10.120584 10.603193 10.099133 9.031835 39 H 11.085696 12.078593 12.394046 11.799297 10.821075 40 H 9.929210 10.633740 10.463081 9.594560 8.846513 41 H 7.523089 8.313477 8.235878 7.376945 6.508096 42 H 4.065661 5.020356 5.102613 4.185224 2.931017 43 H 4.462673 5.698481 6.162559 5.501763 4.184570 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730656 3.021030 2.508201 1.401752 27 C 7.223566 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815415 9.847625 10.014189 11.360383 33 H 4.654046 5.271176 6.595630 7.207319 8.651503 34 H 3.879034 4.603665 6.250461 6.590826 7.961122 35 H 6.020370 7.086607 9.181394 8.919315 9.958137 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835572 3.486786 1.081757 2.241120 2.944458 38 H 6.206897 4.845771 2.715190 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481719 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884268 6.082662 5.894697 7.090493 43 H 2.764275 3.470891 5.186827 5.365389 6.680045 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492291 13.744739 13.969749 12.973693 11.643788 33 H 9.496664 10.848661 11.411926 10.726927 9.359056 34 H 8.963646 10.245820 10.627436 9.804451 8.458995 35 H 11.203622 12.232572 12.149273 11.015985 9.868418 36 H 6.254930 7.328237 7.317987 6.226441 4.926354 37 H 2.887013 4.220742 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291641 9.443212 9.555962 8.539670 7.252182 43 H 7.685570 8.936906 9.298520 8.492768 7.167841 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830309 4.165823 0.000000 34 H 12.014273 5.238745 3.876448 0.000000 35 H 13.357998 6.163867 7.358642 4.263467 0.000000 36 H 8.635854 6.801138 5.435130 4.512535 5.832782 37 H 6.601865 10.683923 7.201690 6.999941 10.110651 38 H 4.578029 12.488246 9.222494 8.875680 11.479609 39 H 2.673873 14.626054 11.561754 11.056348 13.198310 40 H 2.675617 13.320581 11.359759 10.323190 11.138691 41 H 4.594959 10.902186 8.938112 7.912108 9.009879 42 H 10.879791 4.589836 3.830850 4.538327 6.140695 43 H 10.673385 5.132858 2.757832 4.520975 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610161 2.214333 0.000000 39 H 8.328857 4.661461 2.450467 0.000000 40 H 6.550769 6.335725 4.962030 4.307555 0.000000 41 H 4.118735 4.806703 4.304431 4.960358 2.477848 42 H 2.674340 7.055740 8.462779 10.374450 8.879948 43 H 3.312452 6.014268 7.645578 9.756605 9.027436 41 42 43 41 H 0.000000 42 H 6.517005 0.000000 43 H 6.661107 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049532282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2527. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2115 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2527. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2514 1728. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000430 -0.000000024 -0.000000165 2 9 -0.000001383 0.000001006 0.000000622 3 9 0.000000221 -0.000000129 -0.000000070 4 8 -0.000000941 -0.000000090 -0.000000222 5 1 -0.000000994 0.000000228 0.000000007 6 7 -0.000001742 -0.000000552 -0.000000759 7 7 -0.000000903 -0.000000473 -0.000000715 8 7 -0.000000949 -0.000000592 -0.000000630 9 7 0.000000495 0.000000040 0.000000066 10 7 0.000002661 0.000000203 0.000000658 11 6 -0.000001386 -0.000000664 -0.000000752 12 6 -0.000001426 -0.000000691 -0.000000834 13 6 -0.000000549 -0.000000541 -0.000000506 14 6 -0.000000529 -0.000000131 -0.000000184 15 6 -0.000000542 0.000000218 0.000000049 16 6 -0.000000986 0.000000457 0.000000204 17 6 -0.000000965 0.000000771 0.000000453 18 6 -0.000000533 0.000000807 0.000000569 19 6 -0.000000186 0.000000232 0.000000347 20 6 -0.000000185 0.000000299 0.000000106 21 6 -0.000000021 -0.000000071 -0.000000106 22 6 0.000000038 -0.000000071 -0.000000072 23 6 -0.000000014 -0.000000019 0.000000025 24 6 0.000000460 -0.000000023 0.000000158 25 6 0.000000940 0.000000044 0.000000218 26 6 0.000000944 0.000000042 0.000000217 27 6 0.000001382 0.000000130 0.000000317 28 6 0.000001827 0.000000145 0.000000463 29 6 0.000001833 0.000000096 0.000000470 30 6 0.000001392 0.000000101 0.000000331 31 6 0.000002328 0.000000120 0.000000426 32 1 -0.000001495 -0.000000605 -0.000000755 33 1 -0.000001562 -0.000000577 -0.000000777 34 1 -0.000001279 0.000000469 0.000000185 35 1 -0.000000598 0.000000962 0.000000731 36 1 0.000000305 -0.000000082 -0.000000021 37 1 -0.000000112 -0.000000014 0.000000002 38 1 0.000000601 0.000000012 0.000000110 39 1 0.000001386 0.000000078 0.000000303 40 1 0.000002198 0.000000143 0.000000504 41 1 0.000001402 0.000000090 0.000000310 42 1 -0.000000181 -0.000000597 -0.000000565 43 1 -0.000000525 -0.000000744 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002661 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000023 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 47 Trust test= 0.00D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00328 0.00488 0.00658 0.01031 Eigenvalues --- 0.01155 0.01483 0.01524 0.01702 0.01787 Eigenvalues --- 0.01810 0.01835 0.01878 0.02047 0.02065 Eigenvalues --- 0.02077 0.02103 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02177 0.02201 0.02209 0.02220 Eigenvalues --- 0.02303 0.02384 0.02411 0.02475 0.02499 Eigenvalues --- 0.02527 0.04052 0.04541 0.04826 0.05046 Eigenvalues --- 0.05480 0.06300 0.06659 0.07144 0.07351 Eigenvalues --- 0.07497 0.08462 0.09367 0.11449 0.12720 Eigenvalues --- 0.14786 0.15641 0.15828 0.15927 0.15965 Eigenvalues --- 0.15998 0.16006 0.16013 0.16021 0.16084 Eigenvalues --- 0.16179 0.16367 0.18675 0.20948 0.22019 Eigenvalues --- 0.22438 0.22970 0.23111 0.23466 0.23754 Eigenvalues --- 0.23912 0.24094 0.24238 0.24726 0.25010 Eigenvalues --- 0.25117 0.25247 0.25447 0.25800 0.26258 Eigenvalues --- 0.27418 0.28318 0.31543 0.33325 0.34306 Eigenvalues --- 0.34388 0.34737 0.34983 0.35234 0.35322 Eigenvalues --- 0.35355 0.35390 0.35442 0.35559 0.35771 Eigenvalues --- 0.35836 0.35977 0.36237 0.36673 0.39694 Eigenvalues --- 0.39857 0.40476 0.41205 0.41705 0.42387 Eigenvalues --- 0.42983 0.43682 0.44773 0.45519 0.45656 Eigenvalues --- 0.46515 0.46587 0.46741 0.47360 0.48495 Eigenvalues --- 0.49125 0.49952 0.51408 0.51820 0.52169 Eigenvalues --- 0.53397 0.53962 0.54257 0.55652 0.57418 Eigenvalues --- 0.59740 0.66135 1.26367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.95589190D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51068 0.48932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 -0.00000 0.00000 -0.00000 3.34947 R2 3.18045 0.00000 -0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 -0.00000 0.00000 -0.00000 1.82751 R6 2.66092 0.00000 -0.00000 0.00000 0.00000 2.66092 R7 2.56884 -0.00000 -0.00000 0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 0.00000 -0.00000 2.49639 R9 2.55576 0.00000 0.00000 -0.00000 0.00000 2.55576 R10 2.49614 0.00000 -0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R12 2.72478 0.00000 0.00000 -0.00000 0.00000 2.72478 R13 2.53764 0.00000 0.00000 -0.00000 0.00000 2.53764 R14 2.52697 0.00000 -0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 0.00000 0.00000 -0.00000 0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 -0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04758 R27 2.63857 -0.00000 -0.00000 0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 -0.00000 0.00000 -0.00000 2.60985 R32 2.05074 0.00000 -0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04422 0.00000 -0.00000 0.00000 0.00000 2.04422 R35 2.78023 0.00000 -0.00000 0.00000 0.00000 2.78023 R36 2.64893 -0.00000 -0.00000 0.00000 -0.00000 2.64893 R37 2.65045 0.00000 -0.00000 0.00000 0.00000 2.65045 R38 2.61953 -0.00000 -0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 -0.00000 0.00000 -0.00000 2.04925 R40 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 -0.00000 -0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 0.00000 0.00000 -0.00000 0.00000 1.78766 A4 1.78568 -0.00000 -0.00000 0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 0.00000 0.00000 1.91556 A6 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 -0.00000 -0.00000 0.00000 -0.00000 2.25391 A8 1.95787 0.00000 0.00000 -0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 -0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 -0.00000 0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 -0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 -0.00000 0.00000 2.21616 A14 2.14159 0.00000 -0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 -0.00000 0.00000 0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 0.00000 -0.00000 1.87873 A17 1.90752 -0.00000 -0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 -0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -3.12981 D41 2.00260 0.00000 -0.00000 -0.00000 -0.00000 2.00260 D42 -1.08520 0.00000 -0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 -0.00000 -0.00000 -0.00000 -0.00000 -2.18309 D44 1.01229 -0.00000 -0.00000 -0.00000 -0.00000 1.01229 D45 0.11203 -0.00000 0.00000 0.00000 0.00000 0.11203 D46 -3.02588 -0.00000 0.00000 0.00000 0.00000 -3.02588 D47 -1.93161 -0.00000 0.00000 0.00000 0.00000 -1.93161 D48 1.21367 -0.00000 0.00000 0.00000 0.00000 1.21367 D49 2.25254 -0.00000 0.00000 0.00000 0.00000 2.25254 D50 -0.88536 -0.00000 0.00000 0.00000 0.00000 -0.88536 D51 -3.11150 -0.00000 -0.00000 0.00000 0.00000 -3.11150 D52 -0.02701 -0.00000 0.00000 0.00000 0.00000 -0.02701 D53 -0.02153 -0.00000 0.00000 0.00000 0.00000 -0.02153 D54 3.06296 0.00000 0.00000 -0.00000 0.00000 3.06296 D55 0.05263 0.00000 -0.00000 -0.00000 -0.00000 0.05263 D56 -3.12650 0.00000 -0.00000 -0.00000 -0.00000 -3.12650 D57 -3.03616 0.00000 -0.00000 0.00000 -0.00000 -3.03616 D58 0.06789 -0.00000 -0.00000 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0.00000 3.13518 D77 -3.13072 -0.00000 -0.00000 -0.00000 -0.00000 -3.13072 D78 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D79 -3.08414 -0.00000 -0.00000 0.00000 -0.00000 -3.08414 D80 0.05775 -0.00000 -0.00000 -0.00000 -0.00000 0.05775 D81 0.06796 -0.00000 -0.00000 -0.00000 -0.00000 0.06796 D82 -3.07333 -0.00000 -0.00000 -0.00000 -0.00000 -3.07334 D83 -3.13888 0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00763 -0.00000 -0.00000 -0.00000 -0.00000 0.00763 D85 0.00241 0.00000 -0.00000 -0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 -0.00000 0.00000 -0.00000 -3.13427 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 -0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D93 3.13598 0.00000 0.00000 -0.00000 0.00000 3.13598 D94 -0.00409 0.00000 0.00000 -0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.952720D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190256 5.354458 7.722087 2 9 0 -0.343996 7.429807 1.434586 3 9 0 2.934386 10.161150 4.812047 4 8 0 2.704679 5.928749 5.037162 5 1 0 1.758389 5.737552 4.980415 6 7 0 5.193133 6.071978 1.651759 7 7 0 4.919357 8.139119 2.531017 8 7 0 4.746128 7.191215 3.480008 9 7 0 1.870559 7.727013 8.747128 10 7 0 -0.083953 9.144906 15.957706 11 6 0 5.185179 7.417328 1.457176 12 6 0 4.908810 5.969087 2.937724 13 6 0 4.398247 7.547527 4.833180 14 6 0 2.893228 7.321127 5.129239 15 6 0 2.002714 8.103253 4.109082 16 6 0 1.188291 7.402135 3.213847 17 6 0 0.434978 8.117611 2.294449 18 6 0 0.419874 9.513699 2.277635 19 6 0 1.253711 10.206758 3.140467 20 6 0 2.035013 9.495769 4.012564 21 6 0 2.540015 7.843625 6.467129 22 6 0 2.190728 7.122123 7.591759 23 6 0 1.766252 5.502505 9.344083 24 6 0 1.638422 6.849375 9.728965 25 6 0 1.271639 7.319079 11.074099 26 6 0 1.088917 6.426559 12.139430 27 6 0 0.740246 6.891741 13.397833 28 6 0 0.569749 8.267096 13.607353 29 6 0 0.752265 9.169064 12.548980 30 6 0 1.100341 8.693407 11.295562 31 6 0 0.209364 8.751031 14.903704 32 1 0 5.387101 7.879736 0.500219 33 1 0 4.812939 5.058628 3.511160 34 1 0 1.162583 6.319542 3.176725 35 1 0 -0.287877 10.011858 1.614640 36 1 0 2.549572 8.921497 6.592726 37 1 0 1.620450 4.619415 9.951613 38 1 0 1.221046 5.359275 12.000112 39 1 0 0.600953 6.196384 14.218112 40 1 0 0.620215 10.232778 12.714057 41 1 0 1.242699 9.382991 10.471267 42 1 0 4.653375 8.595529 4.974130 43 1 0 4.975021 6.932521 5.528062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089581 0.000000 3 F 5.668011 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801791 4.456080 4.580343 0.967079 0.000000 6 N 6.810359 5.705318 5.640097 4.204031 4.794712 7 N 6.492267 5.422929 3.637556 4.008902 4.664632 8 N 5.282177 5.490904 3.725218 2.861130 3.645674 9 N 2.604214 7.646296 4.747801 4.206347 4.261298 10 N 9.346922 14.626353 11.591758 11.720854 11.640670 11 C 7.243901 5.529235 4.883625 4.602722 5.194011 12 C 5.537006 5.655536 4.998483 3.044251 3.761828 13 C 4.246241 5.835508 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857978 1.408100 1.953898 15 C 4.543660 3.621257 2.365822 2.466284 2.532875 16 C 5.051845 2.348284 3.635280 2.791913 2.493313 17 C 6.338396 1.348791 4.094069 4.179131 3.824985 18 C 7.076411 2.374202 3.628390 5.068254 4.832797 19 C 6.738930 3.629622 2.370850 4.899401 4.859415 20 C 5.561934 4.071099 1.375056 3.771191 3.890687 21 C 2.809484 5.815088 2.875022 2.395552 2.693845 22 C 1.772463 6.665603 4.185154 2.866051 2.987151 23 C 1.683024 8.409981 6.603550 4.428533 4.370001 24 C 2.562588 8.547725 6.068233 4.898721 4.878449 25 C 3.992440 9.774597 7.074983 6.358555 6.314360 26 C 4.677100 10.846816 8.428729 7.300734 7.223186 27 C 6.056390 12.024324 9.445582 8.642174 8.556968 28 C 6.763568 12.235694 9.302492 9.136408 9.068380 29 C 6.318064 11.302944 8.099754 8.410646 8.370826 30 C 5.010610 10.045976 6.895937 7.027432 7.003655 31 C 8.187567 13.545071 10.547782 10.561274 10.485809 32 H 8.291696 5.824169 5.460084 5.620106 6.150501 33 H 4.969697 6.043891 5.590796 2.744186 3.456867 34 H 4.758972 2.556856 4.535584 2.447857 1.986704 35 H 8.070529 2.588930 4.541881 6.110715 5.812516 36 H 3.758767 6.099531 2.203552 3.376445 3.655547 37 H 2.415731 9.181345 7.671532 5.200167 5.097261 38 H 4.386444 10.879650 8.812595 7.141999 7.050389 39 H 6.740405 12.877608 10.470833 9.422692 9.321225 40 H 7.154215 11.662453 8.234214 9.044577 9.017301 41 H 4.968393 9.380518 5.957693 6.602929 6.610947 42 H 4.911493 6.233859 2.330743 3.303499 4.068048 43 H 3.880585 6.730213 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007678 6.935779 6.024826 0.000000 10 N 15.554763 14.363868 13.521817 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014113 15.524615 12 C 1.321034 2.207841 1.346898 6.787522 14.301520 13 C 3.595904 2.433411 1.441892 4.662662 12.099456 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510353 3.316380 2.958693 4.655158 12.075973 16 C 4.499799 3.863968 3.574008 5.584643 12.925239 17 C 5.218976 4.490666 4.566155 6.621973 13.711645 18 C 5.917868 4.711583 5.055305 6.866664 13.694313 19 C 5.901839 4.252472 4.626636 6.161517 12.930526 20 C 5.222018 3.514956 3.597878 5.056840 12.136702 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738015 5.838733 4.841625 1.342862 8.902522 23 C 8.440360 7.956864 6.791081 2.305574 7.773696 24 C 8.858983 8.014888 6.987428 1.337213 6.858080 25 C 10.281725 9.325372 8.352164 2.437193 5.387104 26 C 11.267722 10.484595 9.431091 3.716162 4.831590 27 C 12.588506 11.709339 10.700469 4.858431 3.508419 28 C 13.005016 11.900449 11.007396 5.060196 2.592690 29 C 12.168101 10.898854 10.104903 4.217128 3.509881 30 C 10.799341 9.576500 8.753926 2.832255 4.831356 31 C 14.409348 13.252994 12.390160 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445881 33 H 2.151464 3.234413 2.133861 6.572156 13.985483 34 H 4.316496 4.223878 3.700485 5.788920 13.148765 35 H 6.750222 5.609116 6.064390 7.794341 14.370691 36 H 6.286599 4.767124 4.184226 2.555249 9.730787 37 H 9.152136 8.850782 7.633197 3.342231 7.710916 38 H 11.107378 10.538919 9.400765 4.075531 5.629971 39 H 13.379717 12.609957 11.553313 5.821202 3.491284 40 H 12.672738 11.249904 10.561341 4.855795 3.492933 41 H 10.215305 8.838133 8.121305 2.471665 5.649576 42 H 4.206875 2.499571 2.052584 4.768008 11.974266 43 H 3.976661 3.231293 2.076978 4.542168 11.801074 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365918 3.996515 3.598221 2.565561 1.398677 17 C 4.873996 5.004512 4.741060 3.835807 2.398103 18 C 5.270300 5.757651 5.120947 4.365376 2.801596 19 C 5.105960 5.599885 4.452516 3.869122 2.433917 20 C 4.557793 4.674557 3.170794 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432383 22 C 6.832788 5.511579 3.558633 2.568484 3.623121 23 C 8.806754 7.150862 5.608723 4.726772 5.850218 24 C 9.018012 7.588894 5.663282 4.791092 5.769576 25 C 10.383191 9.013995 6.984049 6.162054 7.047046 26 C 11.483533 9.973578 8.098736 7.293735 8.254261 27 C 12.751979 11.297881 9.336183 8.555078 9.452116 28 C 13.025018 11.745181 9.600067 8.841483 9.607153 29 C 12.072589 10.949565 8.686549 7.940475 8.598340 30 C 10.728845 9.580178 7.345176 6.566668 7.266915 31 C 14.399535 13.153277 10.973177 10.236596 10.961732 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510351 3.770167 3.836836 2.794748 2.180994 35 H 6.058938 6.715661 6.196103 5.450860 3.887393 36 H 5.965134 5.257545 2.898516 2.195695 2.671529 37 H 9.627620 7.863178 6.518309 5.672257 6.813107 38 H 11.450041 9.802978 8.139286 7.338525 8.390994 39 H 13.614232 12.077105 10.213814 9.440719 10.382368 40 H 12.469283 11.495556 9.142884 8.436454 8.971721 41 H 10.032987 9.047066 6.716729 5.959261 6.533969 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681614 4.983574 4.278511 3.001582 22 C 4.499933 5.668787 6.090605 5.496087 4.297566 23 C 6.443790 7.635995 8.236329 7.802407 6.666595 24 C 6.554001 7.637325 8.006610 7.404615 6.311728 25 C 7.861133 8.855502 9.106023 8.442839 7.428727 26 C 8.979291 10.010542 10.355340 9.762090 8.738483 27 C 10.206607 11.175021 11.429616 10.791967 9.825510 28 C 10.447761 11.314694 11.399079 10.667042 9.783486 29 C 9.510882 10.313177 10.282499 9.478838 8.638435 30 C 8.184695 9.044019 9.080690 8.295741 7.386437 31 C 11.808072 12.627170 12.650834 11.898888 11.068177 32 H 5.022139 5.272511 5.522897 5.428706 5.117091 33 H 4.326487 5.477619 6.377168 6.269670 5.258945 34 H 1.083534 2.130933 3.400386 3.888454 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857255 4.848333 3.905028 2.692915 37 H 7.302588 8.501464 9.180705 8.817291 7.695648 38 H 9.020688 10.120584 10.603192 10.099132 9.031835 39 H 11.085696 12.078593 12.394046 11.799297 10.821075 40 H 9.929212 10.633742 10.463084 9.594562 8.846514 41 H 7.523091 8.313480 8.235881 7.376947 6.508097 42 H 4.065661 5.020356 5.102613 4.185224 2.931017 43 H 4.462673 5.698481 6.162558 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815415 9.847625 10.014189 11.360383 33 H 4.654046 5.271175 6.595630 7.207318 8.651502 34 H 3.879034 4.603666 6.250462 6.590826 7.961123 35 H 6.020371 7.086607 9.181395 8.919316 9.958139 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835572 3.486786 1.081757 2.241121 2.944458 38 H 6.206898 4.845771 2.715190 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481718 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884268 6.082662 5.894697 7.090492 43 H 2.764274 3.470891 5.186826 5.365388 6.680044 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492291 13.744739 13.969749 12.973693 11.643788 33 H 9.496664 10.848661 11.411925 10.726926 9.359055 34 H 8.963647 10.245820 10.627437 9.804453 8.458996 35 H 11.203622 12.232572 12.149275 11.015988 9.868420 36 H 6.254930 7.328237 7.317986 6.226440 4.926354 37 H 2.887013 4.220742 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291641 9.443212 9.555962 8.539669 7.252181 43 H 7.685570 8.936906 9.298519 8.492767 7.167839 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830308 4.165823 0.000000 34 H 12.014274 5.238744 3.876448 0.000000 35 H 13.358000 6.163867 7.358641 4.263467 0.000000 36 H 8.635854 6.801138 5.435130 4.512535 5.832782 37 H 6.601865 10.683923 7.201690 6.999942 10.110652 38 H 4.578029 12.488246 9.222495 8.875680 11.479609 39 H 2.673873 14.626055 11.561754 11.056348 13.198310 40 H 2.675617 13.320580 11.359757 10.323192 11.138694 41 H 4.594959 10.902185 8.938111 7.912110 9.009883 42 H 10.879791 4.589836 3.830850 4.538327 6.140695 43 H 10.673384 5.132858 2.757832 4.520974 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610161 2.214332 0.000000 39 H 8.328858 4.661461 2.450467 0.000000 40 H 6.550769 6.335725 4.962030 4.307555 0.000000 41 H 4.118735 4.806703 4.304431 4.960358 2.477848 42 H 2.674340 7.055739 8.462780 10.374451 8.879946 43 H 3.312452 6.014267 7.645579 9.756605 9.027434 41 42 43 41 H 0.000000 42 H 6.517003 0.000000 43 H 6.661105 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049451495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3340 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1993 736. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 1 cycles NFock= 1 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 -0.000000427 -0.000000060 -0.000000214 2 9 -0.000001404 0.000001010 0.000000622 3 9 0.000000216 -0.000000153 -0.000000101 4 8 -0.000000959 -0.000000081 -0.000000221 5 1 -0.000000976 0.000000239 0.000000017 6 7 -0.000001764 -0.000000629 -0.000000744 7 7 -0.000000887 -0.000000475 -0.000000729 8 7 -0.000000937 -0.000000618 -0.000000660 9 7 0.000000495 0.000000043 0.000000116 10 7 0.000002646 0.000000201 0.000000641 11 6 -0.000001405 -0.000000575 -0.000000716 12 6 -0.000001423 -0.000000691 -0.000000822 13 6 -0.000000548 -0.000000526 -0.000000479 14 6 -0.000000514 -0.000000194 -0.000000234 15 6 -0.000000577 0.000000287 0.000000015 16 6 -0.000000987 0.000000472 0.000000214 17 6 -0.000000929 0.000000775 0.000000480 18 6 -0.000000519 0.000000854 0.000000598 19 6 -0.000000162 0.000000102 0.000000362 20 6 -0.000000197 0.000000333 0.000000094 21 6 0.000000005 -0.000000042 -0.000000141 22 6 0.000000033 -0.000000073 -0.000000059 23 6 -0.000000040 0.000000017 0.000000082 24 6 0.000000458 -0.000000029 0.000000190 25 6 0.000000948 0.000000022 0.000000220 26 6 0.000001007 0.000000073 0.000000162 27 6 0.000001447 0.000000008 0.000000290 28 6 0.000001840 0.000000148 0.000000399 29 6 0.000001798 0.000000161 0.000000374 30 6 0.000001356 0.000000048 0.000000308 31 6 0.000002292 0.000000178 0.000000599 32 1 -0.000001492 -0.000000605 -0.000000775 33 1 -0.000001562 -0.000000563 -0.000000788 34 1 -0.000001282 0.000000471 0.000000185 35 1 -0.000000608 0.000000962 0.000000735 36 1 0.000000310 -0.000000072 -0.000000016 37 1 -0.000000120 -0.000000017 -0.000000008 38 1 0.000000630 0.000000029 0.000000131 39 1 0.000001409 0.000000079 0.000000339 40 1 0.000002160 0.000000149 0.000000511 41 1 0.000001369 0.000000093 0.000000309 42 1 -0.000000178 -0.000000601 -0.000000563 43 1 -0.000000521 -0.000000749 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002646 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000054 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 48 Trust test= 0.00D+00 RLast= 5.42D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00281 0.00493 0.00621 0.01023 Eigenvalues --- 0.01141 0.01480 0.01532 0.01699 0.01775 Eigenvalues --- 0.01794 0.01821 0.01881 0.02051 0.02064 Eigenvalues --- 0.02073 0.02093 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02184 0.02201 0.02211 0.02271 Eigenvalues --- 0.02303 0.02386 0.02411 0.02471 0.02495 Eigenvalues --- 0.02527 0.04067 0.04545 0.04823 0.05029 Eigenvalues --- 0.05472 0.06202 0.06652 0.06965 0.07340 Eigenvalues --- 0.07499 0.08462 0.09347 0.11274 0.12671 Eigenvalues --- 0.14689 0.15638 0.15795 0.15925 0.15958 Eigenvalues --- 0.15998 0.16006 0.16013 0.16021 0.16081 Eigenvalues --- 0.16182 0.16333 0.18604 0.20718 0.22012 Eigenvalues --- 0.22434 0.22918 0.23079 0.23483 0.23758 Eigenvalues --- 0.23913 0.24099 0.24248 0.24721 0.25019 Eigenvalues --- 0.25117 0.25250 0.25450 0.25801 0.26289 Eigenvalues --- 0.27395 0.28318 0.31497 0.33250 0.34243 Eigenvalues --- 0.34390 0.34739 0.34982 0.35234 0.35322 Eigenvalues --- 0.35354 0.35385 0.35442 0.35560 0.35777 Eigenvalues --- 0.35844 0.35966 0.36294 0.36709 0.39704 Eigenvalues --- 0.39830 0.40648 0.41189 0.41718 0.42388 Eigenvalues --- 0.42925 0.43661 0.44784 0.45518 0.45664 Eigenvalues --- 0.46523 0.46603 0.46705 0.47363 0.48496 Eigenvalues --- 0.49085 0.49904 0.51445 0.51883 0.52176 Eigenvalues --- 0.53365 0.53972 0.54232 0.55640 0.57425 Eigenvalues --- 0.59715 0.66106 1.26387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.50791833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.17877 0.82123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 0.00000 -0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 -0.00000 -0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 -0.00000 0.00000 0.00000 2.72478 R13 2.53764 0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 -0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 -0.00000 0.00000 0.00000 2.05074 R33 2.65810 -0.00000 -0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 -0.00000 0.00000 0.00000 2.04422 R35 2.78023 -0.00000 -0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 -0.00000 0.00000 -0.00000 2.65045 R38 2.61953 0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 -0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 0.00000 0.00000 -0.00000 0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 -0.00000 0.00000 0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 0.00000 -0.00000 0.00000 0.00000 1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 -0.00000 0.00000 0.00000 1.91556 A6 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 -0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 -0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 -0.00000 0.00000 0.00000 2.21616 A14 2.14159 0.00000 -0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 -0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 0.00000 0.00000 -0.00000 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3.13898 0.00000 -0.00000 0.00000 0.00000 3.13898 D60 -0.05195 0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 0.00000 -0.00000 0.00000 0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 -0.00000 -0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 0.00000 -0.00000 0.00000 -0.00000 -0.03856 D71 0.07740 0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12301 0.00000 0.00000 0.00000 0.00000 -3.12301 D73 -3.06783 0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D77 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D78 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D79 -3.08414 0.00000 0.00000 0.00000 0.00000 -3.08414 D80 0.05775 0.00000 0.00000 0.00000 0.00000 0.05775 D81 0.06796 0.00000 0.00000 0.00000 0.00000 0.06796 D82 -3.07334 0.00000 0.00000 0.00000 0.00000 -3.07333 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00763 0.00000 0.00000 0.00000 0.00000 0.00763 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 -0.00000 0.00000 -3.13427 D87 3.13911 -0.00000 -0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 -0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13598 0.00000 -0.00000 0.00000 -0.00000 3.13598 D94 -0.00409 -0.00000 -0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 -0.00000 -0.00000 0.00000 0.00000 3.13903 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.939985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190258 5.354458 7.722087 2 9 0 -0.344001 7.429808 1.434595 3 9 0 2.934392 10.161150 4.812046 4 8 0 2.704682 5.928748 5.037162 5 1 0 1.758392 5.737552 4.980416 6 7 0 5.193130 6.071977 1.651755 7 7 0 4.919356 8.139118 2.531014 8 7 0 4.746129 7.191214 3.480005 9 7 0 1.870562 7.727013 8.747128 10 7 0 -0.083961 9.144906 15.957703 11 6 0 5.185177 7.417327 1.457173 12 6 0 4.908810 5.969086 2.937721 13 6 0 4.398250 7.547526 4.833178 14 6 0 2.893232 7.321126 5.129239 15 6 0 2.002716 8.103253 4.109084 16 6 0 1.188290 7.402135 3.213851 17 6 0 0.434975 8.117612 2.294455 18 6 0 0.419872 9.513700 2.277641 19 6 0 1.253712 10.206758 3.140471 20 6 0 2.035016 9.495769 4.012566 21 6 0 2.540020 7.843625 6.467129 22 6 0 2.190732 7.122123 7.591759 23 6 0 1.766253 5.502505 9.344083 24 6 0 1.638424 6.849376 9.728965 25 6 0 1.271640 7.319080 11.074098 26 6 0 1.088919 6.426560 12.139430 27 6 0 0.740246 6.891742 13.397833 28 6 0 0.569745 8.267097 13.607351 29 6 0 0.752260 9.169064 12.548978 30 6 0 1.100339 8.693407 11.295560 31 6 0 0.209358 8.751031 14.903701 32 1 0 5.387097 7.879735 0.500215 33 1 0 4.812939 5.058627 3.511157 34 1 0 1.162581 6.319543 3.176730 35 1 0 -0.287880 10.011860 1.614648 36 1 0 2.549579 8.921497 6.592727 37 1 0 1.620450 4.619415 9.951613 38 1 0 1.221049 5.359276 12.000113 39 1 0 0.600953 6.196385 14.218112 40 1 0 0.620208 10.232778 12.714054 41 1 0 1.242695 9.382991 10.471265 42 1 0 4.653379 8.595528 4.974128 43 1 0 4.975025 6.932519 5.528059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089578 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801790 4.456079 4.580343 0.967079 0.000000 6 N 6.810360 5.705321 5.640095 4.204030 4.794711 7 N 6.492268 5.422932 3.637555 4.008902 4.664632 8 N 5.282178 5.490907 3.725217 2.861130 3.645674 9 N 2.604214 7.646291 4.747802 4.206347 4.261297 10 N 9.346922 14.626341 11.591759 11.720854 11.640668 11 C 7.243902 5.529238 4.883623 4.602722 5.194010 12 C 5.537008 5.655539 4.998482 3.044251 3.761828 13 C 4.246242 5.835510 2.995723 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543659 3.621257 2.365822 2.466284 2.532875 16 C 5.051843 2.348283 3.635280 2.791913 2.493312 17 C 6.338393 1.348791 4.094069 4.179131 3.824985 18 C 7.076409 2.374202 3.628390 5.068254 4.832797 19 C 6.738928 3.629622 2.370850 4.899400 4.859414 20 C 5.561933 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815086 2.875023 2.395552 2.693845 22 C 1.772463 6.665599 4.185155 2.866052 2.987150 23 C 1.683024 8.409975 6.603551 4.428533 4.370000 24 C 2.562588 8.547718 6.068235 4.898721 4.878448 25 C 3.992440 9.774589 7.074985 6.358556 6.314358 26 C 4.677100 10.846809 8.428730 7.300734 7.223185 27 C 6.056390 12.024316 9.445583 8.642174 8.556966 28 C 6.763568 12.235685 9.302493 9.136408 9.068378 29 C 6.318064 11.302934 8.099756 8.410646 8.370824 30 C 5.010610 10.045966 6.895939 7.027432 7.003653 31 C 8.187567 13.545061 10.547784 10.561274 10.485807 32 H 8.291697 5.824173 5.460083 5.620106 6.150500 33 H 4.969699 6.043894 5.590796 2.744185 3.456866 34 H 4.758969 2.556856 4.535584 2.447857 1.986703 35 H 8.070525 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099530 2.203553 3.376445 3.655547 37 H 2.415731 9.181339 7.671533 5.200167 5.097259 38 H 4.386444 10.879644 8.812596 7.141999 7.050388 39 H 6.740405 12.877600 10.470834 9.422693 9.321224 40 H 7.154215 11.662442 8.234216 9.044577 9.017299 41 H 4.968393 9.380509 5.957695 6.602929 6.610945 42 H 4.911494 6.233860 2.330742 3.303499 4.068048 43 H 3.880588 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007679 6.935780 6.024827 0.000000 10 N 15.554766 14.363871 13.521820 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014114 15.524617 12 C 1.321034 2.207841 1.346899 6.787523 14.301523 13 C 3.595904 2.433411 1.441892 4.662663 12.099459 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510354 3.316381 2.958694 4.655156 12.075970 16 C 4.499801 3.863970 3.574009 5.584639 12.925233 17 C 5.218978 4.490668 4.566157 6.621969 13.711637 18 C 5.917870 4.711585 5.055306 6.866660 13.694304 19 C 5.901839 4.252472 4.626636 6.161514 12.930520 20 C 5.222017 3.514956 3.597878 5.056839 12.136700 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738015 5.838734 4.841626 1.342862 8.902522 23 C 8.440362 7.956865 6.791083 2.305574 7.773696 24 C 8.858984 8.014889 6.987430 1.337213 6.858080 25 C 10.281727 9.325374 8.352166 2.437193 5.387104 26 C 11.267724 10.484597 9.431093 3.716162 4.831590 27 C 12.588508 11.709341 10.700471 4.858431 3.508419 28 C 13.005019 11.900451 11.007399 5.060196 2.592689 29 C 12.168103 10.898856 10.104906 4.217128 3.509881 30 C 10.799343 9.576503 8.753929 2.832255 4.831355 31 C 14.409351 13.252996 12.390163 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445883 33 H 2.151464 3.234414 2.133861 6.572158 13.985486 34 H 4.316499 4.223880 3.700487 5.788916 13.148758 35 H 6.750225 5.609118 6.064392 7.794336 14.370679 36 H 6.286599 4.767124 4.184226 2.555250 9.730788 37 H 9.152137 8.850784 7.633199 3.342231 7.710915 38 H 11.107379 10.538920 9.400767 4.075531 5.629971 39 H 13.379719 12.609959 11.553315 5.821202 3.491284 40 H 12.672740 11.249907 10.561344 4.855795 3.492933 41 H 10.215307 8.838136 8.121308 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768010 11.974270 43 H 3.976661 3.231294 2.076979 4.542171 11.801080 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270065 1.550480 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365919 3.996517 3.598222 2.565561 1.398677 17 C 4.873998 5.004514 4.741061 3.835808 2.398103 18 C 5.270302 5.757653 5.120948 4.365376 2.801596 19 C 5.105961 5.599885 4.452516 3.869121 2.433917 20 C 4.557792 4.674556 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832788 5.511580 3.558634 2.568484 3.623119 23 C 8.806756 7.150864 5.608725 4.726772 5.850216 24 C 9.018014 7.588895 5.663284 4.791092 5.769574 25 C 10.383192 9.013997 6.984051 6.162054 7.047044 26 C 11.483535 9.973580 8.098738 7.293735 8.254259 27 C 12.751981 11.297883 9.336186 8.555078 9.452113 28 C 13.025020 11.745184 9.600070 8.841483 9.607150 29 C 12.072592 10.949568 8.686553 7.940475 8.598337 30 C 10.728847 9.580181 7.345179 6.566668 7.266912 31 C 14.399537 13.153279 10.973180 10.236596 10.961729 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510353 3.770169 3.836837 2.794748 2.180994 35 H 6.058940 6.715664 6.196103 5.450860 3.887393 36 H 5.965134 5.257544 2.898516 2.195695 2.671528 37 H 9.627622 7.863181 6.518312 5.672257 6.813105 38 H 11.450042 9.802979 8.139288 7.338525 8.390993 39 H 13.614234 12.077107 10.213816 9.440719 10.382366 40 H 12.469286 11.495559 9.142888 8.436455 8.971718 41 H 10.032989 9.047068 6.716732 5.959261 6.533966 42 H 3.746991 3.333226 1.087780 2.178595 2.831369 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550480 4.681612 4.983573 4.278510 3.001581 22 C 4.499931 5.668784 6.090603 5.496085 4.297565 23 C 6.443787 7.635990 8.236325 7.802404 6.666593 24 C 6.553997 7.637320 8.006605 7.404612 6.311727 25 C 7.861128 8.855495 9.106017 8.442835 7.428725 26 C 8.979286 10.010536 10.355334 9.762086 8.738482 27 C 10.206602 11.175014 11.429610 10.791963 9.825509 28 C 10.447756 11.314686 11.399071 10.667037 9.783484 29 C 9.510875 10.313169 10.282491 9.478833 8.638433 30 C 8.184690 9.044011 9.080682 8.295736 7.386434 31 C 11.808066 12.627162 12.650825 11.898883 11.068174 32 H 5.022141 5.272513 5.522899 5.428707 5.117091 33 H 4.326489 5.477621 6.377169 6.269670 5.258945 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848332 3.905027 2.692915 37 H 7.302584 8.501459 9.180701 8.817288 7.695646 38 H 9.020685 10.120579 10.603188 10.099129 9.031834 39 H 11.085691 12.078586 12.394040 11.799293 10.821074 40 H 9.929205 10.633733 10.463075 9.594556 8.846511 41 H 7.523085 8.313472 8.235873 7.376942 6.508094 42 H 4.065661 5.020357 5.102614 4.185224 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807089 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624665 5.695298 4.224309 32 H 6.611446 7.815415 9.847626 10.014190 11.360384 33 H 4.654046 5.271176 6.595632 7.207320 8.651505 34 H 3.879033 4.603663 6.250458 6.590822 7.961118 35 H 6.020369 7.086604 9.181390 8.919310 9.958131 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241120 2.944458 38 H 6.206898 4.845771 2.715190 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481719 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884269 6.082664 5.894699 7.090495 43 H 2.764275 3.470893 5.186830 5.365392 6.680048 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492292 13.744740 13.969751 12.973695 11.643789 33 H 9.496666 10.848663 11.411928 10.726929 9.359058 34 H 8.963642 10.245815 10.627431 9.804447 8.458990 35 H 11.203615 12.232564 12.149265 11.015978 9.868411 36 H 6.254930 7.328237 7.317987 6.226441 4.926354 37 H 2.887013 4.220742 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291644 9.443215 9.555965 8.539673 7.252185 43 H 7.685574 8.936910 9.298524 8.492772 7.167844 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830311 4.165823 0.000000 34 H 12.014268 5.238746 3.876450 0.000000 35 H 13.357989 6.163870 7.358643 4.263467 0.000000 36 H 8.635855 6.801138 5.435130 4.512534 5.832781 37 H 6.601864 10.683924 7.201692 6.999937 10.110647 38 H 4.578029 12.488247 9.222496 8.875676 11.479603 39 H 2.673873 14.626056 11.561756 11.056343 13.198302 40 H 2.675617 13.320582 11.359760 10.323185 11.138683 41 H 4.594959 10.902187 8.938114 7.912104 9.009873 42 H 10.879795 4.589836 3.830850 4.538328 6.140696 43 H 10.673389 5.132858 2.757832 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610161 2.214333 0.000000 39 H 8.328858 4.661461 2.450467 0.000000 40 H 6.550769 6.335725 4.962030 4.307555 0.000000 41 H 4.118736 4.806703 4.304431 4.960358 2.477848 42 H 2.674340 7.055742 8.462782 10.374453 8.879951 43 H 3.312452 6.014271 7.645581 9.756609 9.027440 41 42 43 41 H 0.000000 42 H 6.517007 0.000000 43 H 6.661110 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149177 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049831070 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3029 2932. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2388 1527. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000442 -0.000000045 -0.000000121 2 9 -0.000001399 0.000000983 0.000000591 3 9 0.000000227 -0.000000120 -0.000000054 4 8 -0.000000953 -0.000000056 -0.000000216 5 1 -0.000000986 0.000000218 0.000000007 6 7 -0.000001726 -0.000000628 -0.000000800 7 7 -0.000000918 -0.000000551 -0.000000674 8 7 -0.000000941 -0.000000593 -0.000000644 9 7 0.000000481 -0.000000007 0.000000109 10 7 0.000002669 0.000000198 0.000000645 11 6 -0.000001387 -0.000000593 -0.000000734 12 6 -0.000001448 -0.000000599 -0.000000786 13 6 -0.000000521 -0.000000525 -0.000000522 14 6 -0.000000544 -0.000000142 -0.000000211 15 6 -0.000000542 0.000000198 0.000000065 16 6 -0.000000953 0.000000467 0.000000232 17 6 -0.000000962 0.000000750 0.000000468 18 6 -0.000000582 0.000000742 0.000000524 19 6 -0.000000154 0.000000426 0.000000373 20 6 -0.000000181 0.000000188 0.000000112 21 6 -0.000000035 -0.000000075 -0.000000058 22 6 0.000000038 -0.000000056 -0.000000062 23 6 -0.000000012 -0.000000008 -0.000000003 24 6 0.000000480 0.000000028 0.000000092 25 6 0.000000941 0.000000037 0.000000203 26 6 0.000000943 0.000000043 0.000000189 27 6 0.000001385 0.000000072 0.000000311 28 6 0.000001839 0.000000132 0.000000431 29 6 0.000001846 0.000000132 0.000000426 30 6 0.000001401 0.000000082 0.000000317 31 6 0.000002298 0.000000155 0.000000525 32 1 -0.000001486 -0.000000604 -0.000000781 33 1 -0.000001561 -0.000000580 -0.000000779 34 1 -0.000001280 0.000000479 0.000000182 35 1 -0.000000602 0.000000972 0.000000715 36 1 0.000000307 -0.000000102 -0.000000028 37 1 -0.000000102 0.000000003 -0.000000019 38 1 0.000000604 0.000000024 0.000000122 39 1 0.000001390 0.000000081 0.000000315 40 1 0.000002192 0.000000150 0.000000511 41 1 0.000001395 0.000000087 0.000000317 42 1 -0.000000186 -0.000000624 -0.000000564 43 1 -0.000000530 -0.000000740 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000755 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 0.000000010 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 49 DE= -9.41D-11 DEPred=-2.94D-12 R= 3.20D+01 Trust test= 3.20D+01 RLast= 8.53D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00294 0.00487 0.00690 0.01024 Eigenvalues --- 0.01173 0.01486 0.01522 0.01704 0.01787 Eigenvalues --- 0.01815 0.01839 0.01878 0.02043 0.02065 Eigenvalues --- 0.02076 0.02102 0.02128 0.02132 0.02168 Eigenvalues --- 0.02173 0.02174 0.02201 0.02209 0.02215 Eigenvalues --- 0.02303 0.02388 0.02411 0.02477 0.02498 Eigenvalues --- 0.02526 0.04052 0.04561 0.04827 0.05049 Eigenvalues --- 0.05480 0.06399 0.06664 0.07125 0.07350 Eigenvalues --- 0.07496 0.08462 0.09366 0.11447 0.12717 Eigenvalues --- 0.14759 0.15622 0.15852 0.15933 0.15974 Eigenvalues --- 0.15998 0.16006 0.16012 0.16022 0.16082 Eigenvalues --- 0.16163 0.16375 0.18661 0.21128 0.22019 Eigenvalues --- 0.22435 0.22965 0.23099 0.23454 0.23755 Eigenvalues --- 0.23946 0.24100 0.24243 0.24730 0.24998 Eigenvalues --- 0.25112 0.25249 0.25443 0.25800 0.26248 Eigenvalues --- 0.27418 0.28330 0.31451 0.33313 0.34313 Eigenvalues --- 0.34372 0.34737 0.34983 0.35236 0.35323 Eigenvalues --- 0.35357 0.35391 0.35442 0.35561 0.35764 Eigenvalues --- 0.35840 0.35979 0.36181 0.36660 0.39707 Eigenvalues --- 0.39892 0.40449 0.41235 0.41709 0.42389 Eigenvalues --- 0.42974 0.43724 0.44824 0.45528 0.45623 Eigenvalues --- 0.46502 0.46582 0.46754 0.47377 0.48436 Eigenvalues --- 0.49105 0.49987 0.51413 0.51739 0.52167 Eigenvalues --- 0.53383 0.53905 0.54246 0.55648 0.57419 Eigenvalues --- 0.59743 0.66127 1.26346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.34379761D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.88480 0.11520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 -0.00000 0.00000 -0.00000 3.18045 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 -0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 -0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 -0.00000 0.00000 0.00000 2.72478 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 -0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 -0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 -0.00000 -0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 -0.00000 -0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 -0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 -0.00000 -0.00000 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1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 -0.00000 -0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 -0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 -0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 -0.00000 -0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 -0.00000 0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 -0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13518 D77 -3.13072 -0.00000 -0.00000 -0.00000 -0.00000 -3.13072 D78 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D79 -3.08414 -0.00000 -0.00000 0.00000 -0.00000 -3.08414 D80 0.05775 -0.00000 -0.00000 -0.00000 -0.00000 0.05775 D81 0.06796 -0.00000 -0.00000 -0.00000 -0.00000 0.06796 D82 -3.07333 -0.00000 -0.00000 -0.00000 -0.00000 -3.07333 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00763 -0.00000 -0.00000 -0.00000 -0.00000 0.00763 D85 0.00241 0.00000 -0.00000 -0.00000 -0.00000 0.00241 D86 -3.13427 0.00000 -0.00000 0.00000 0.00000 -3.13427 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13598 -0.00000 0.00000 -0.00000 -0.00000 3.13598 D94 -0.00409 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.097329D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190255 5.354459 7.722087 2 9 0 -0.343995 7.429808 1.434585 3 9 0 2.934386 10.161151 4.812047 4 8 0 2.704678 5.928749 5.037162 5 1 0 1.758388 5.737553 4.980415 6 7 0 5.193133 6.071976 1.651760 7 7 0 4.919357 8.139118 2.531017 8 7 0 4.746128 7.191214 3.480009 9 7 0 1.870558 7.727013 8.747128 10 7 0 -0.083953 9.144905 15.957707 11 6 0 5.185180 7.417326 1.457177 12 6 0 4.908810 5.969086 2.937725 13 6 0 4.398246 7.547527 4.833180 14 6 0 2.893227 7.321127 5.129239 15 6 0 2.002714 8.103254 4.109081 16 6 0 1.188291 7.402136 3.213846 17 6 0 0.434979 8.117612 2.294448 18 6 0 0.419875 9.513700 2.277633 19 6 0 1.253712 10.206759 3.140466 20 6 0 2.035013 9.495769 4.012564 21 6 0 2.540014 7.843625 6.467129 22 6 0 2.190727 7.122123 7.591758 23 6 0 1.766251 5.502505 9.344083 24 6 0 1.638422 6.849376 9.728965 25 6 0 1.271639 7.319079 11.074099 26 6 0 1.088920 6.426559 12.139431 27 6 0 0.740250 6.891741 13.397834 28 6 0 0.569749 8.267096 13.607353 29 6 0 0.752263 9.169064 12.548980 30 6 0 1.100339 8.693407 11.295562 31 6 0 0.209365 8.751030 14.903704 32 1 0 5.387102 7.879734 0.500220 33 1 0 4.812938 5.058627 3.511162 34 1 0 1.162583 6.319543 3.176724 35 1 0 -0.287875 10.011860 1.614638 36 1 0 2.549571 8.921498 6.592726 37 1 0 1.620450 4.619415 9.951613 38 1 0 1.221051 5.359276 12.000113 39 1 0 0.600959 6.196384 14.218113 40 1 0 0.620211 10.232777 12.714057 41 1 0 1.242694 9.382991 10.471267 42 1 0 4.653375 8.595529 4.974130 43 1 0 4.975020 6.932521 5.528063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089582 0.000000 3 F 5.668011 5.441991 0.000000 4 O 2.793432 4.952387 4.244605 0.000000 5 H 2.801791 4.456080 4.580343 0.967079 0.000000 6 N 6.810358 5.705318 5.640098 4.204030 4.794712 7 N 6.492267 5.422929 3.637557 4.008902 4.664632 8 N 5.282176 5.490904 3.725219 2.861130 3.645674 9 N 2.604214 7.646297 4.747802 4.206347 4.261298 10 N 9.346922 14.626355 11.591759 11.720854 11.640670 11 C 7.243900 5.529235 4.883626 4.602722 5.194011 12 C 5.537005 5.655537 4.998484 3.044251 3.761828 13 C 4.246240 5.835508 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543661 3.621257 2.365822 2.466284 2.532876 16 C 5.051846 2.348284 3.635280 2.791913 2.493314 17 C 6.338397 1.348791 4.094069 4.179131 3.824986 18 C 7.076412 2.374202 3.628390 5.068254 4.832798 19 C 6.738930 3.629621 2.370850 4.899400 4.859415 20 C 5.561934 4.071100 1.375056 3.771191 3.890687 21 C 2.809484 5.815088 2.875022 2.395552 2.693844 22 C 1.772463 6.665604 4.185154 2.866052 2.987150 23 C 1.683024 8.409982 6.603550 4.428533 4.370001 24 C 2.562588 8.547726 6.068234 4.898721 4.878449 25 C 3.992440 9.774599 7.074984 6.358556 6.314359 26 C 4.677100 10.846819 8.428729 7.300734 7.223186 27 C 6.056390 12.024327 9.445582 8.642174 8.556968 28 C 6.763568 12.235697 9.302492 9.136409 9.068379 29 C 6.318064 11.302945 8.099755 8.410646 8.370826 30 C 5.010610 10.045977 6.895938 7.027432 7.003654 31 C 8.187567 13.545073 10.547783 10.561274 10.485808 32 H 8.291695 5.824169 5.460086 5.620106 6.150501 33 H 4.969695 6.043892 5.590797 2.744185 3.456867 34 H 4.758972 2.556857 4.535584 2.447857 1.986705 35 H 8.070529 2.588930 4.541881 6.110715 5.812516 36 H 3.758767 6.099531 2.203552 3.376445 3.655547 37 H 2.415731 9.181346 7.671533 5.200167 5.097261 38 H 4.386444 10.879654 8.812595 7.141999 7.050389 39 H 6.740405 12.877612 10.470833 9.422693 9.321225 40 H 7.154215 11.662454 8.234215 9.044577 9.017300 41 H 4.968393 9.380518 5.957695 6.602929 6.610946 42 H 4.911493 6.233858 2.330743 3.303499 4.068048 43 H 3.880584 6.730214 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007677 6.935780 6.024826 0.000000 10 N 15.554763 14.363869 13.521817 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014113 15.524615 12 C 1.321034 2.207841 1.346899 6.787521 14.301519 13 C 3.595904 2.433411 1.441892 4.662661 12.099456 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510354 3.316381 2.958694 4.655158 12.075974 16 C 4.499799 3.863968 3.574008 5.584644 12.925241 17 C 5.218976 4.490666 4.566155 6.621974 13.711648 18 C 5.917869 4.711583 5.055305 6.866666 13.694316 19 C 5.901839 4.252472 4.626636 6.161518 12.930528 20 C 5.222018 3.514957 3.597879 5.056841 12.136703 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738014 5.838733 4.841625 1.342862 8.902523 23 C 8.440359 7.956864 6.791081 2.305574 7.773696 24 C 8.858982 8.014888 6.987428 1.337213 6.858080 25 C 10.281724 9.325372 8.352163 2.437193 5.387104 26 C 11.267721 10.484594 9.431090 3.716162 4.831590 27 C 12.588504 11.709338 10.700468 4.858431 3.508419 28 C 13.005016 11.900449 11.007396 5.060196 2.592689 29 C 12.168101 10.898855 10.104904 4.217128 3.509881 30 C 10.799341 9.576501 8.753926 2.832255 4.831356 31 C 14.409348 13.252994 12.390160 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445881 33 H 2.151464 3.234414 2.133861 6.572155 13.985482 34 H 4.316496 4.223877 3.700484 5.788920 13.148766 35 H 6.750223 5.609116 6.064391 7.794343 14.370694 36 H 6.286600 4.767125 4.184226 2.555249 9.730788 37 H 9.152134 8.850782 7.633196 3.342231 7.710915 38 H 11.107376 10.538917 9.400763 4.075531 5.629971 39 H 13.379715 12.609957 11.553312 5.821202 3.491284 40 H 12.672738 11.249905 10.561342 4.855795 3.492933 41 H 10.215306 8.838135 8.121306 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768008 11.974266 43 H 3.976661 3.231294 2.076979 4.542167 11.801073 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365917 3.996515 3.598221 2.565561 1.398677 17 C 4.873996 5.004512 4.741060 3.835807 2.398103 18 C 5.270300 5.757651 5.120947 4.365376 2.801596 19 C 5.105961 5.599885 4.452515 3.869121 2.433917 20 C 4.557793 4.674557 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432383 22 C 6.832787 5.511579 3.558632 2.568484 3.623121 23 C 8.806754 7.150860 5.608722 4.726772 5.850219 24 C 9.018012 7.588893 5.663281 4.791092 5.769576 25 C 10.383191 9.013994 6.984048 6.162054 7.047047 26 C 11.483532 9.973577 8.098735 7.293734 8.254262 27 C 12.751978 11.297879 9.336182 8.555078 9.452117 28 C 13.025018 11.745180 9.600067 8.841483 9.607154 29 C 12.072590 10.949565 8.686550 7.940475 8.598341 30 C 10.728846 9.580178 7.345176 6.566668 7.266915 31 C 14.399535 13.153276 10.973177 10.236596 10.961733 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510350 3.770167 3.836835 2.794748 2.180994 35 H 6.058938 6.715662 6.196102 5.450860 3.887393 36 H 5.965135 5.257545 2.898516 2.195695 2.671529 37 H 9.627619 7.863177 6.518309 5.672257 6.813108 38 H 11.450039 9.802975 8.139284 7.338525 8.390995 39 H 13.614231 12.077103 10.213812 9.440719 10.382370 40 H 12.469285 11.495556 9.142885 8.436455 8.971722 41 H 10.032988 9.047066 6.716730 5.959261 6.533969 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806345 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681614 4.983574 4.278511 3.001582 22 C 4.499934 5.668788 6.090606 5.496087 4.297566 23 C 6.443791 7.635996 8.236330 7.802408 6.666595 24 C 6.554002 7.637326 8.006612 7.404616 6.311729 25 C 7.861134 8.855503 9.106024 8.442840 7.428728 26 C 8.979293 10.010544 10.355342 9.762092 8.738485 27 C 10.206609 11.175023 11.429619 10.791969 9.825512 28 C 10.447763 11.314696 11.399081 10.667044 9.783487 29 C 9.510882 10.313178 10.282501 9.478839 8.638436 30 C 8.184696 9.044020 9.080691 8.295743 7.386438 31 C 11.808074 12.627172 12.650836 11.898890 11.068178 32 H 5.022139 5.272511 5.522897 5.428707 5.117092 33 H 4.326488 5.477619 6.377168 6.269670 5.258945 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857256 4.848333 3.905029 2.692916 37 H 7.302589 8.501465 9.180707 8.817292 7.695648 38 H 9.020690 10.120587 10.603195 10.099134 9.031836 39 H 11.085698 12.078596 12.394049 11.799300 10.821077 40 H 9.929212 10.633743 10.463085 9.594563 8.846515 41 H 7.523091 8.313480 8.235882 7.376948 6.508097 42 H 4.065660 5.020355 5.102612 4.185223 2.931017 43 H 4.462673 5.698481 6.162558 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815415 9.847624 10.014189 11.360383 33 H 4.654046 5.271174 6.595628 7.207317 8.651501 34 H 3.879034 4.603666 6.250463 6.590827 7.961124 35 H 6.020371 7.086608 9.181397 8.919318 9.958141 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944458 38 H 6.206898 4.845771 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481719 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884268 6.082662 5.894697 7.090492 43 H 2.764274 3.470890 5.186825 5.365387 6.680043 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492290 13.744738 13.969749 12.973694 11.643789 33 H 9.496661 10.848659 11.411924 10.726925 9.359055 34 H 8.963648 10.245822 10.627438 9.804453 8.458997 35 H 11.203625 12.232576 12.149278 11.015990 9.868421 36 H 6.254930 7.328237 7.317987 6.226441 4.926354 37 H 2.887013 4.220742 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291640 9.443211 9.555962 8.539670 7.252182 43 H 7.685568 8.936904 9.298518 8.492766 7.167839 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830306 4.165823 0.000000 34 H 12.014275 5.238743 3.876448 0.000000 35 H 13.358002 6.163867 7.358642 4.263467 0.000000 36 H 8.635855 6.801139 5.435130 4.512535 5.832783 37 H 6.601864 10.683922 7.201687 6.999942 10.110654 38 H 4.578029 12.488245 9.222491 8.875682 11.479613 39 H 2.673873 14.626054 11.561751 11.056350 13.198314 40 H 2.675617 13.320581 11.359757 10.323192 11.138695 41 H 4.594959 10.902187 8.938111 7.912109 9.009883 42 H 10.879791 4.589836 3.830850 4.538326 6.140695 43 H 10.673383 5.132858 2.757832 4.520974 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610161 2.214332 0.000000 39 H 8.328858 4.661461 2.450467 0.000000 40 H 6.550769 6.335725 4.962030 4.307555 0.000000 41 H 4.118735 4.806703 4.304431 4.960358 2.477848 42 H 2.674341 7.055739 8.462779 10.374450 8.879947 43 H 3.312452 6.014266 7.645576 9.756602 9.027434 41 42 43 41 H 0.000000 42 H 6.517005 0.000000 43 H 6.661105 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049034401 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2862 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2832 1265. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 2 cycles NFock= 2 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 -0.000000448 -0.000000034 -0.000000116 2 9 -0.000001409 0.000000981 0.000000591 3 9 0.000000241 -0.000000105 -0.000000057 4 8 -0.000000973 -0.000000060 -0.000000206 5 1 -0.000000977 0.000000217 0.000000004 6 7 -0.000001740 -0.000000639 -0.000000784 7 7 -0.000000904 -0.000000537 -0.000000703 8 7 -0.000000951 -0.000000601 -0.000000652 9 7 0.000000494 -0.000000046 0.000000048 10 7 0.000002660 0.000000203 0.000000656 11 6 -0.000001397 -0.000000560 -0.000000721 12 6 -0.000001429 -0.000000628 -0.000000793 13 6 -0.000000544 -0.000000513 -0.000000488 14 6 -0.000000530 -0.000000140 -0.000000159 15 6 -0.000000520 0.000000161 0.000000075 16 6 -0.000000951 0.000000484 0.000000238 17 6 -0.000000971 0.000000718 0.000000471 18 6 -0.000000624 0.000000667 0.000000484 19 6 -0.000000159 0.000000646 0.000000357 20 6 -0.000000144 0.000000085 0.000000145 21 6 -0.000000043 -0.000000097 -0.000000044 22 6 0.000000053 -0.000000006 -0.000000068 23 6 0.000000006 -0.000000005 -0.000000027 24 6 0.000000480 0.000000048 0.000000098 25 6 0.000000947 0.000000033 0.000000209 26 6 0.000000945 0.000000053 0.000000195 27 6 0.000001383 0.000000107 0.000000317 28 6 0.000001826 0.000000149 0.000000457 29 6 0.000001838 0.000000106 0.000000457 30 6 0.000001399 0.000000087 0.000000331 31 6 0.000002323 0.000000122 0.000000441 32 1 -0.000001491 -0.000000608 -0.000000779 33 1 -0.000001564 -0.000000580 -0.000000778 34 1 -0.000001285 0.000000477 0.000000182 35 1 -0.000000606 0.000000980 0.000000726 36 1 0.000000309 -0.000000126 -0.000000033 37 1 -0.000000116 -0.000000001 -0.000000017 38 1 0.000000601 0.000000017 0.000000121 39 1 0.000001388 0.000000081 0.000000308 40 1 0.000002191 0.000000144 0.000000505 41 1 0.000001394 0.000000088 0.000000317 42 1 -0.000000179 -0.000000629 -0.000000569 43 1 -0.000000522 -0.000000738 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002660 RMS 0.000000756 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 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 50 Trust test= 0.00D+00 RLast= 7.85D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00346 0.00491 0.00625 0.01024 Eigenvalues --- 0.01129 0.01480 0.01528 0.01702 0.01786 Eigenvalues --- 0.01801 0.01823 0.01873 0.02049 0.02064 Eigenvalues --- 0.02074 0.02098 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02179 0.02201 0.02210 0.02230 Eigenvalues --- 0.02304 0.02385 0.02414 0.02469 0.02498 Eigenvalues --- 0.02524 0.04073 0.04565 0.04826 0.05054 Eigenvalues --- 0.05477 0.06229 0.06651 0.07177 0.07355 Eigenvalues --- 0.07492 0.08463 0.09365 0.11433 0.12705 Eigenvalues --- 0.14810 0.15646 0.15812 0.15924 0.15957 Eigenvalues --- 0.15998 0.16006 0.16012 0.16022 0.16076 Eigenvalues --- 0.16185 0.16326 0.18652 0.20767 0.22015 Eigenvalues --- 0.22441 0.22948 0.23096 0.23479 0.23759 Eigenvalues --- 0.23926 0.24108 0.24256 0.24723 0.25016 Eigenvalues --- 0.25119 0.25254 0.25456 0.25802 0.26288 Eigenvalues --- 0.27424 0.28336 0.31524 0.33185 0.34235 Eigenvalues --- 0.34388 0.34735 0.34982 0.35236 0.35321 Eigenvalues --- 0.35356 0.35387 0.35442 0.35562 0.35778 Eigenvalues --- 0.35850 0.35956 0.36305 0.36704 0.39723 Eigenvalues --- 0.39865 0.40709 0.41200 0.41710 0.42389 Eigenvalues --- 0.42905 0.43662 0.44786 0.45526 0.45665 Eigenvalues --- 0.46548 0.46608 0.46706 0.47375 0.48506 Eigenvalues --- 0.49091 0.49953 0.51450 0.51962 0.52204 Eigenvalues --- 0.53404 0.53959 0.54249 0.55666 0.57387 Eigenvalues --- 0.59740 0.66056 1.26369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.10153832D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.78824876D-04 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 3.34947 -0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 -0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04422 0.00000 0.00000 0.00000 0.00000 2.04423 R35 2.78023 -0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 0.00000 0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 -0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 -0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 0.00000 0.00000 0.00000 0.00000 1.92155 A19 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A23 1.95679 -0.00000 0.00000 0.00000 0.00000 1.95679 A24 1.93388 0.00000 0.00000 0.00000 0.00000 1.93389 A25 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A26 1.85190 -0.00000 0.00000 -0.00000 -0.00000 1.85189 A27 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A29 2.05914 -0.00000 0.00000 -0.00000 -0.00000 2.05914 A30 2.07354 0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 -0.00000 0.00000 0.00000 0.00000 2.13718 A32 2.07109 -0.00000 0.00000 -0.00000 -0.00000 2.07109 A33 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12882 0.00000 0.00000 -0.00000 -0.00000 2.12882 A36 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A37 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 A38 2.14214 -0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 -0.00000 0.00000 -0.00000 -0.00000 2.07150 A40 2.04603 -0.00000 0.00000 -0.00000 -0.00000 2.04603 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A43 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A44 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 A45 2.01183 0.00000 0.00000 -0.00000 -0.00000 2.01183 A46 1.96698 0.00000 0.00000 -0.00000 -0.00000 1.96698 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A49 1.95070 0.00000 0.00000 0.00000 0.00000 1.95070 A50 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A51 2.23415 -0.00000 0.00000 0.00000 0.00000 2.23415 A52 1.99519 -0.00000 0.00000 -0.00000 -0.00000 1.99518 A53 2.10024 0.00000 0.00000 -0.00000 -0.00000 2.10024 A54 2.18772 -0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A56 2.08019 0.00000 0.00000 -0.00000 -0.00000 2.08019 A57 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A58 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A59 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06866 A61 2.08931 0.00000 0.00000 0.00000 0.00000 2.08931 A62 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A65 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A66 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 -0.00000 0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 0.00000 0.00000 3.08056 D3 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D4 3.13672 -0.00000 0.00000 0.00000 0.00000 3.13672 D5 -2.88444 0.00000 0.00000 0.00000 0.00000 -2.88444 D6 -0.78186 0.00000 0.00000 0.00001 0.00001 -0.78185 D7 1.29855 -0.00000 0.00000 0.00000 0.00000 1.29855 D8 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D9 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D10 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D11 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D12 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D13 -3.11439 0.00000 0.00000 0.00000 0.00000 -3.11438 D14 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D15 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D16 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D18 3.11282 -0.00000 0.00000 -0.00000 -0.00000 3.11281 D19 -0.03058 -0.00000 0.00000 -0.00000 -0.00000 -0.03058 D20 1.78150 -0.00000 0.00000 -0.00000 -0.00000 1.78150 D21 -0.33489 -0.00000 0.00000 -0.00000 -0.00000 -0.33489 D22 -2.41204 -0.00000 0.00000 -0.00000 -0.00000 -2.41204 D23 -1.32248 -0.00000 0.00000 0.00000 0.00000 -1.32248 D24 2.84432 0.00000 0.00000 0.00000 0.00000 2.84432 D25 0.76717 0.00000 0.00000 0.00000 0.00000 0.76717 D26 0.01008 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 0.00000 0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00001 0.00001 0.07740 D72 -3.12301 0.00000 0.00000 0.00001 0.00001 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 0.00000 0.00000 0.00001 0.00001 0.01496 D75 0.00354 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13072 0.00000 0.00000 -0.00001 -0.00001 -3.13073 D78 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D79 -3.08414 -0.00000 0.00000 -0.00007 -0.00007 -3.08421 D80 0.05775 -0.00000 0.00000 -0.00006 -0.00006 0.05769 D81 0.06796 -0.00000 0.00000 -0.00007 -0.00007 0.06789 D82 -3.07333 -0.00000 0.00000 -0.00007 -0.00007 -3.07340 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00241 0.00000 0.00000 -0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 0.00000 -0.00001 -0.00001 -3.13427 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D89 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13598 0.00000 0.00000 0.00001 0.00001 3.13599 D94 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D95 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-4.440813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190289 5.354457 7.722093 2 9 0 -0.344021 7.429778 1.434625 3 9 0 2.934385 10.161148 4.812041 4 8 0 2.704707 5.928746 5.037167 5 1 0 1.758419 5.737542 4.980424 6 7 0 5.193129 6.071997 1.651740 7 7 0 4.919346 8.139135 2.531003 8 7 0 4.746133 7.191229 3.479995 9 7 0 1.870575 7.727010 8.747129 10 7 0 -0.083988 9.144916 15.957690 11 6 0 5.185165 7.417346 1.457159 12 6 0 4.908819 5.969102 2.937708 13 6 0 4.398261 7.547537 4.833170 14 6 0 2.893246 7.321125 5.129241 15 6 0 2.002717 8.103244 4.109091 16 6 0 1.188287 7.402119 3.213867 17 6 0 0.434959 8.117589 2.294477 18 6 0 0.419845 9.513677 2.277661 19 6 0 1.253689 10.206743 3.140482 20 6 0 2.035006 9.495760 4.012571 21 6 0 2.540037 7.843623 6.467132 22 6 0 2.190752 7.122121 7.591762 23 6 0 1.766276 5.502503 9.344087 24 6 0 1.638436 6.849373 9.728966 25 6 0 1.271643 7.319079 11.074097 26 6 0 1.088843 6.426556 12.139412 27 6 0 0.740162 6.891740 13.397811 28 6 0 0.569733 8.267102 13.607344 29 6 0 0.752326 9.169073 12.548987 30 6 0 1.100411 8.693413 11.295573 31 6 0 0.209338 8.751039 14.903690 32 1 0 5.387074 7.879757 0.500200 33 1 0 4.812960 5.058642 3.511144 34 1 0 1.162585 6.319526 3.176748 35 1 0 -0.287918 10.011831 1.614675 36 1 0 2.549589 8.921495 6.592728 37 1 0 1.620481 4.619412 9.951617 38 1 0 1.220912 5.359266 12.000084 39 1 0 0.600808 6.196380 14.218077 40 1 0 0.620329 10.232792 12.714074 41 1 0 1.242827 9.383000 10.471291 42 1 0 4.653383 8.595541 4.974118 43 1 0 4.975045 6.932535 5.528047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089566 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793432 4.952388 4.244604 0.000000 5 H 2.801788 4.456075 4.580343 0.967078 0.000000 6 N 6.810367 5.705326 5.640088 4.204031 4.794709 7 N 6.492273 5.422939 3.637547 4.008903 4.664631 8 N 5.282184 5.490911 3.725212 2.861131 3.645673 9 N 2.604213 7.646273 4.747803 4.206347 4.261294 10 N 9.346923 14.626303 11.591755 11.720853 11.640663 11 C 7.243907 5.529245 4.883615 4.602723 5.194009 12 C 5.537015 5.655542 4.998477 3.044251 3.761826 13 C 4.246248 5.835512 2.995721 2.351643 3.204143 14 C 3.329387 4.913440 2.857978 1.408100 1.953898 15 C 4.543655 3.621257 2.365822 2.466284 2.532874 16 C 5.051834 2.348283 3.635280 2.791913 2.493309 17 C 6.338383 1.348791 4.094068 4.179132 3.824982 18 C 7.076399 2.374202 3.628390 5.068254 4.832795 19 C 6.738922 3.629622 2.370850 4.899401 4.859413 20 C 5.561930 4.071099 1.375056 3.771192 3.890687 21 C 2.809484 5.815082 2.875023 2.395552 2.693845 22 C 1.772462 6.665588 4.185156 2.866052 2.987148 23 C 1.683024 8.409955 6.603552 4.428533 4.369995 24 C 2.562588 8.547695 6.068236 4.898722 4.878444 25 C 3.992441 9.774561 7.074985 6.358555 6.314353 26 C 4.677102 10.846751 8.428734 7.300734 7.223169 27 C 6.056392 12.024257 9.445586 8.642174 8.556952 28 C 6.763570 12.235650 9.302491 9.136408 9.068373 29 C 6.318065 11.302927 8.099748 8.410646 8.370829 30 C 5.010611 10.045966 6.895932 7.027432 7.003660 31 C 8.187569 13.545023 10.547780 10.561274 10.485801 32 H 8.291701 5.824181 5.460074 5.620107 6.150499 33 H 4.969708 6.043895 5.590791 2.744185 3.456864 34 H 4.758960 2.556856 4.535584 2.447858 1.986699 35 H 8.070514 2.588930 4.541881 6.110715 5.812513 36 H 3.758767 6.099526 2.203554 3.376445 3.655548 37 H 2.415730 9.181317 7.671534 5.200166 5.097254 38 H 4.386447 10.879566 8.812606 7.142000 7.050363 39 H 6.740407 12.877524 10.470839 9.422692 9.321203 40 H 7.154216 11.662454 8.234204 9.044576 9.017309 41 H 4.968393 9.380538 5.957683 6.602929 6.610962 42 H 4.911499 6.233863 2.330740 3.303499 4.068048 43 H 3.880598 6.730217 3.885988 2.530413 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007682 6.935783 6.024832 0.000000 10 N 15.554774 14.363875 13.521829 7.604141 0.000000 11 C 1.359372 1.320901 2.082244 8.014116 15.524621 12 C 1.321034 2.207841 1.346899 6.787529 14.301533 13 C 3.595904 2.433411 1.441892 4.662669 12.099468 14 C 4.352332 3.394859 2.483964 3.781496 11.377409 15 C 4.510352 3.316381 2.958693 4.655148 12.075956 16 C 4.499803 3.863974 3.574012 5.584627 12.925210 17 C 5.218980 4.490673 4.566160 6.621953 13.711605 18 C 5.917870 4.711588 5.055308 6.866645 13.694270 19 C 5.901836 4.252472 4.626636 6.161503 12.930494 20 C 5.222013 3.514953 3.597876 5.056832 12.136684 21 C 5.776292 4.608856 3.770340 2.379110 9.932249 22 C 6.738018 5.838736 4.841630 1.342862 8.902522 23 C 8.440370 7.956872 6.791092 2.305574 7.773699 24 C 8.858992 8.014895 6.987438 1.337213 6.858080 25 C 10.281735 9.325379 8.352174 2.437192 5.387105 26 C 11.267747 10.484618 9.431119 3.716163 4.831590 27 C 12.588530 11.709360 10.700494 4.858431 3.508419 28 C 13.005027 11.900456 11.007407 5.060195 2.592689 29 C 12.168098 10.898846 10.104899 4.217126 3.509881 30 C 10.799337 9.576491 8.753919 2.832252 4.831356 31 C 14.409359 13.253000 12.390171 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445885 33 H 2.151464 3.234414 2.133861 6.572165 13.985501 34 H 4.316504 4.223887 3.700492 5.788904 13.148736 35 H 6.750226 5.609122 6.064394 7.794318 14.370637 36 H 6.286597 4.767122 4.184224 2.555249 9.730784 37 H 9.152146 8.850790 7.633207 3.342231 7.710922 38 H 11.107417 10.538956 9.400808 4.075536 5.629970 39 H 13.379750 12.609987 11.553348 5.821203 3.491284 40 H 12.672725 11.249884 10.561325 4.855792 3.492933 41 H 10.215287 8.838109 8.121283 2.471660 5.649575 42 H 4.206875 2.499572 2.052584 4.768016 11.974278 43 H 3.976662 3.231294 2.076979 4.542182 11.801098 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198949 3.791060 2.563539 1.563796 0.000000 16 C 4.365923 3.996518 3.598224 2.565561 1.398677 17 C 4.874002 5.004515 4.741063 3.835808 2.398102 18 C 5.270303 5.757652 5.120949 4.365376 2.801596 19 C 5.105958 5.599884 4.452516 3.869122 2.433917 20 C 4.557788 4.674553 3.170793 2.590862 1.396230 21 C 5.681394 4.645621 2.492087 1.479092 2.432380 22 C 6.832790 5.511584 3.558638 2.568484 3.623114 23 C 8.806763 7.150874 5.608733 4.726773 5.850209 24 C 9.018019 7.588905 5.663293 4.791093 5.769565 25 C 10.383198 9.014007 6.984061 6.162054 7.047034 26 C 11.483555 9.973607 8.098767 7.293738 8.254241 27 C 12.751999 11.297908 9.336211 8.555080 9.452095 28 C 13.025025 11.745195 9.600080 8.841482 9.607137 29 C 12.072583 10.949563 8.686545 7.940471 8.598332 30 C 10.728837 9.580175 7.345168 6.566664 7.266909 31 C 14.399542 13.153290 10.973189 10.236595 10.961716 32 H 1.081832 3.133811 4.456764 5.287652 4.952567 33 H 3.149742 1.080257 2.848565 3.379699 4.186240 34 H 4.510359 3.770173 3.836840 2.794749 2.180994 35 H 6.058943 6.715664 6.196105 5.450860 3.887393 36 H 5.965131 5.257543 2.898516 2.195695 2.671527 37 H 9.627629 7.863190 6.518319 5.672257 6.813098 38 H 11.450077 9.803021 8.139333 7.338533 8.390971 39 H 13.614261 12.077142 10.213851 9.440724 10.382344 40 H 12.469266 11.495544 9.142867 8.436448 8.971717 41 H 10.032965 9.047047 6.716703 5.959254 6.533972 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550476 4.681608 4.983569 4.278507 3.001580 22 C 4.499922 5.668774 6.090593 5.496078 4.297561 23 C 6.443773 7.635973 8.236308 7.802393 6.666587 24 C 6.553982 7.637300 8.006586 7.404599 6.311720 25 C 7.861110 8.855472 9.105993 8.442818 7.428715 26 C 8.979252 10.010489 10.355289 9.762055 8.738466 27 C 10.206568 11.174967 11.429563 10.791930 9.825491 28 C 10.447735 11.314657 11.399040 10.667014 9.783470 29 C 9.510870 10.313162 10.282482 9.478823 8.638425 30 C 8.184689 9.044010 9.080679 8.295732 7.386430 31 C 11.808044 12.627131 12.650792 11.898858 11.068160 32 H 5.022144 5.272517 5.522900 5.428704 5.117087 33 H 4.326489 5.477621 6.377168 6.269668 5.258942 34 H 1.083534 2.130932 3.400385 3.888454 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946942 4.857251 4.848329 3.905025 2.692914 37 H 7.302570 8.501441 9.180684 8.817277 7.695640 38 H 9.020638 10.120517 10.603129 10.099092 9.031816 39 H 11.085647 12.078526 12.393980 11.799253 10.821053 40 H 9.929211 10.633741 10.463080 9.594555 8.846507 41 H 7.523102 8.313495 8.235894 7.376952 6.508097 42 H 4.065664 5.020360 5.102616 4.185226 2.931018 43 H 4.462675 5.698483 6.162560 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024019 4.730659 3.021031 2.508202 1.401752 27 C 7.223569 5.988948 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220160 4.265430 2.794416 29 C 6.476241 5.552762 4.974255 3.757488 2.422286 30 C 5.109648 4.168455 3.799155 2.478752 1.402557 31 C 8.799493 7.748785 6.624668 5.695298 4.224309 32 H 6.611445 7.815417 9.847632 10.014195 11.360388 33 H 4.654047 5.271182 6.595644 7.207332 8.651517 34 H 3.879030 4.603655 6.250444 6.590807 7.961101 35 H 6.020364 7.086593 9.181370 8.919288 9.958102 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835572 3.486786 1.081757 2.241121 2.944461 38 H 6.206906 4.845776 2.715190 2.748222 2.168154 39 H 8.157890 6.876988 5.059205 4.653513 3.405155 40 H 6.958283 6.195207 5.919936 4.625466 3.406385 41 H 4.481710 3.781775 4.074659 2.669610 2.150343 42 H 2.694569 3.884273 6.082672 5.894708 7.090505 43 H 2.764278 3.470901 5.186845 5.365408 6.680066 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429893 2.452390 3.716967 32 H 12.492311 13.744757 13.969754 12.973684 11.643779 33 H 9.496696 10.848692 11.411942 10.726928 9.359055 34 H 8.963606 10.245780 10.627411 9.804443 8.458991 35 H 11.203560 12.232506 12.149228 11.015967 9.868407 36 H 6.254934 7.328239 7.317984 6.226433 4.926346 37 H 2.887014 4.220745 5.270109 5.310315 4.321363 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291675 9.443243 9.555974 8.539661 7.252170 43 H 7.685619 8.936951 9.298542 8.492765 7.167834 31 32 33 34 35 31 C 0.000000 32 H 15.330643 0.000000 33 H 12.830325 4.165823 0.000000 34 H 12.014247 5.238753 3.876452 0.000000 35 H 13.357949 6.163873 7.358643 4.263466 0.000000 36 H 8.635852 6.801135 5.435130 4.512532 5.832777 37 H 6.601871 10.683930 7.201704 6.999923 10.110627 38 H 4.578028 12.488279 9.222542 8.875627 11.479531 39 H 2.673873 14.626081 11.561794 11.056297 13.198228 40 H 2.675617 13.320561 11.359749 10.323192 11.138689 41 H 4.594959 10.902163 8.938096 7.912122 9.009897 42 H 10.879803 4.589836 3.830850 4.538331 6.140699 43 H 10.673407 5.132858 2.757832 4.520978 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610171 2.214329 0.000000 39 H 8.328862 4.661463 2.450466 0.000000 40 H 6.550758 6.335733 4.962030 4.307555 0.000000 41 H 4.118721 4.806710 4.304431 4.960357 2.477848 42 H 2.674339 7.055749 8.462832 10.374493 8.879923 43 H 3.312453 6.014285 7.645650 9.756665 9.027416 41 42 43 41 H 0.000000 42 H 6.516969 0.000000 43 H 6.661073 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149172 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6053041067 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000065 -0.000036 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1791 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2997 857. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 5 cycles NFock= 5 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 -0.000000436 -0.000000065 -0.000000118 2 9 -0.000001368 0.000001022 0.000000632 3 9 0.000000211 -0.000000121 -0.000000066 4 8 -0.000000879 -0.000000039 -0.000000230 5 1 -0.000001048 0.000000204 -0.000000000 6 7 -0.000001704 -0.000000574 -0.000000833 7 7 -0.000000932 -0.000000624 -0.000000607 8 7 -0.000000950 -0.000000547 -0.000000587 9 7 0.000000500 0.000000034 0.000000123 10 7 0.000002676 0.000000183 0.000000603 11 6 -0.000001376 -0.000000645 -0.000000796 12 6 -0.000001463 -0.000000541 -0.000000781 13 6 -0.000000499 -0.000000548 -0.000000627 14 6 -0.000000446 -0.000000143 -0.000000180 15 6 -0.000000586 0.000000271 0.000000037 16 6 -0.000000989 0.000000433 0.000000225 17 6 -0.000000993 0.000000718 0.000000419 18 6 -0.000000551 0.000000806 0.000000555 19 6 -0.000000168 0.000000279 0.000000355 20 6 -0.000000176 0.000000259 0.000000124 21 6 -0.000000047 -0.000000084 -0.000000092 22 6 0.000000002 -0.000000062 -0.000000021 23 6 -0.000000050 -0.000000028 0.000000049 24 6 0.000000479 -0.000000023 0.000000032 25 6 0.000000944 0.000000061 0.000000208 26 6 0.000000947 0.000000025 0.000000249 27 6 0.000001401 0.000000087 0.000000315 28 6 0.000001840 0.000000113 0.000000415 29 6 0.000001833 0.000000115 0.000000406 30 6 0.000001377 0.000000117 0.000000310 31 6 0.000002285 0.000000184 0.000000595 32 1 -0.000001484 -0.000000607 -0.000000768 33 1 -0.000001562 -0.000000614 -0.000000765 34 1 -0.000001276 0.000000473 0.000000173 35 1 -0.000000589 0.000000966 0.000000719 36 1 0.000000321 -0.000000072 -0.000000032 37 1 -0.000000083 0.000000008 -0.000000009 38 1 0.000000617 0.000000012 0.000000106 39 1 0.000001398 0.000000087 0.000000313 40 1 0.000002177 0.000000161 0.000000511 41 1 0.000001388 0.000000080 0.000000307 42 1 -0.000000196 -0.000000618 -0.000000554 43 1 -0.000000546 -0.000000743 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002676 RMS 0.000000755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000025 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 51 DE= -1.50D-11 DEPred=-4.44D-12 R= 3.38D+00 Trust test= 3.38D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00047 0.00316 0.00492 0.00622 0.01021 Eigenvalues --- 0.01145 0.01484 0.01524 0.01701 0.01787 Eigenvalues --- 0.01796 0.01826 0.01883 0.02049 0.02064 Eigenvalues --- 0.02084 0.02093 0.02128 0.02132 0.02169 Eigenvalues --- 0.02173 0.02181 0.02201 0.02211 0.02226 Eigenvalues --- 0.02303 0.02387 0.02412 0.02472 0.02497 Eigenvalues --- 0.02526 0.04073 0.04576 0.04827 0.05044 Eigenvalues --- 0.05478 0.06238 0.06650 0.07058 0.07346 Eigenvalues --- 0.07489 0.08463 0.09362 0.11391 0.12700 Eigenvalues --- 0.14733 0.15640 0.15814 0.15923 0.15969 Eigenvalues --- 0.15998 0.16006 0.16011 0.16023 0.16081 Eigenvalues --- 0.16184 0.16360 0.18640 0.20799 0.22015 Eigenvalues --- 0.22441 0.22951 0.23093 0.23483 0.23761 Eigenvalues --- 0.23915 0.24112 0.24238 0.24722 0.25020 Eigenvalues --- 0.25116 0.25250 0.25460 0.25800 0.26274 Eigenvalues --- 0.27414 0.28345 0.31521 0.33281 0.34279 Eigenvalues --- 0.34384 0.34747 0.34983 0.35236 0.35322 Eigenvalues --- 0.35356 0.35389 0.35442 0.35562 0.35777 Eigenvalues --- 0.35850 0.35972 0.36282 0.36725 0.39709 Eigenvalues --- 0.39870 0.40499 0.41185 0.41708 0.42389 Eigenvalues --- 0.42963 0.43671 0.44781 0.45527 0.45671 Eigenvalues --- 0.46536 0.46604 0.46719 0.47380 0.48492 Eigenvalues --- 0.49108 0.49979 0.51408 0.51755 0.52187 Eigenvalues --- 0.53392 0.53957 0.54252 0.55662 0.57401 Eigenvalues --- 0.59742 0.65998 1.26375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-9.46609881D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35295 0.64705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 -0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 -0.00000 0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 0.00000 0.00000 -0.00000 0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 -0.00000 0.00000 -0.00000 2.56884 R8 2.49639 0.00000 -0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 -0.00000 0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 -0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 -0.00000 0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 -0.00000 0.00000 2.53764 R14 2.52697 0.00000 -0.00000 0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 0.00000 2.92998 R19 2.05561 0.00000 0.00000 -0.00000 0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 -0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 -0.00000 0.00000 2.79508 R23 2.64312 0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 -0.00000 0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63857 -0.00000 -0.00000 0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 -0.00000 0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 0.00000 -0.00000 2.58864 R31 2.60985 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 -0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 -0.00000 0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 -0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 -0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 -0.00000 0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 -0.00000 0.00000 1.95768 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 -0.00000 -0.00000 -0.00000 1.90752 A18 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 -0.00000 0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 -0.00000 0.00000 -0.00000 1.83577 A22 1.95590 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00409 D95 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 0.00000 0.00000 -0.00000 0.00000 3.14098 D97 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D98 -0.00213 0.00000 -0.00000 0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 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=-7.598864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190269 5.354458 7.722089 2 9 0 -0.344009 7.429798 1.434606 3 9 0 2.934390 10.161150 4.812045 4 8 0 2.704691 5.928748 5.037164 5 1 0 1.758402 5.737549 4.980419 6 7 0 5.193130 6.071983 1.651751 7 7 0 4.919353 8.139124 2.531010 8 7 0 4.746130 7.191219 3.480002 9 7 0 1.870567 7.727012 8.747128 10 7 0 -0.083970 9.144909 15.957699 11 6 0 5.185173 7.417333 1.457168 12 6 0 4.908814 5.969091 2.937717 13 6 0 4.398254 7.547530 4.833175 14 6 0 2.893237 7.321126 5.129240 15 6 0 2.002716 8.103250 4.109087 16 6 0 1.188289 7.402130 3.213857 17 6 0 0.434969 8.117604 2.294463 18 6 0 0.419862 9.513692 2.277648 19 6 0 1.253704 10.206753 3.140475 20 6 0 2.035012 9.495766 4.012568 21 6 0 2.540026 7.843624 6.467130 22 6 0 2.190739 7.122122 7.591760 23 6 0 1.766260 5.502504 9.344085 24 6 0 1.638428 6.849375 9.728965 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088892 6.426558 12.139423 27 6 0 0.740217 6.891741 13.397825 28 6 0 0.569741 8.267098 13.607348 29 6 0 0.752283 9.169067 12.548981 30 6 0 1.100364 8.693409 11.295564 31 6 0 0.209351 8.751034 14.903697 32 1 0 5.387089 7.879741 0.500210 33 1 0 4.812947 5.058632 3.511154 34 1 0 1.162582 6.319537 3.176736 35 1 0 -0.287894 10.011850 1.614658 36 1 0 2.549583 8.921496 6.592727 37 1 0 1.620460 4.619414 9.951614 38 1 0 1.221001 5.359272 12.000102 39 1 0 0.600902 6.196383 14.218099 40 1 0 0.620250 10.232783 12.714061 41 1 0 1.242741 9.382994 10.471274 42 1 0 4.653380 8.595533 4.974124 43 1 0 4.975032 6.932526 5.528055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089573 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801789 4.456077 4.580343 0.967078 0.000000 6 N 6.810362 5.705324 5.640093 4.204030 4.794710 7 N 6.492270 5.422934 3.637553 4.008902 4.664631 8 N 5.282180 5.490909 3.725215 2.861130 3.645673 9 N 2.604213 7.646284 4.747803 4.206347 4.261296 10 N 9.346922 14.626328 11.591758 11.720854 11.640667 11 C 7.243904 5.529242 4.883621 4.602722 5.194009 12 C 5.537010 5.655541 4.998481 3.044251 3.761827 13 C 4.246244 5.835511 2.995722 2.351643 3.204143 14 C 3.329386 4.913440 2.857978 1.408100 1.953898 15 C 4.543657 3.621257 2.365822 2.466284 2.532875 16 C 5.051839 2.348283 3.635280 2.791913 2.493311 17 C 6.338389 1.348791 4.094069 4.179131 3.824983 18 C 7.076405 2.374202 3.628390 5.068254 4.832796 19 C 6.738925 3.629622 2.370850 4.899401 4.859414 20 C 5.561932 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815085 2.875023 2.395552 2.693845 22 C 1.772462 6.665595 4.185155 2.866052 2.987150 23 C 1.683024 8.409967 6.603551 4.428533 4.369999 24 C 2.562588 8.547710 6.068235 4.898721 4.878447 25 C 3.992440 9.774579 7.074985 6.358556 6.314357 26 C 4.677101 10.846788 8.428732 7.300734 7.223180 27 C 6.056391 12.024295 9.445584 8.642174 8.556961 28 C 6.763569 12.235672 9.302492 9.136408 9.068376 29 C 6.318064 11.302931 8.099753 8.410646 8.370826 30 C 5.010610 10.045966 6.895937 7.027432 7.003656 31 C 8.187567 13.545047 10.547783 10.561274 10.485805 32 H 8.291698 5.824176 5.460080 5.620106 6.150499 33 H 4.969701 6.043895 5.590794 2.744185 3.456865 34 H 4.758965 2.556856 4.535584 2.447858 1.986701 35 H 8.070521 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099529 2.203553 3.376445 3.655548 37 H 2.415731 9.181331 7.671533 5.200167 5.097258 38 H 4.386445 10.879616 8.812599 7.141999 7.050379 39 H 6.740406 12.877573 10.470836 9.422692 9.321216 40 H 7.154215 11.662446 8.234212 9.044577 9.017303 41 H 4.968393 9.380518 5.957691 6.602929 6.610951 42 H 4.911496 6.233861 2.330741 3.303499 4.068048 43 H 3.880592 6.730216 3.885988 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007680 6.935782 6.024829 0.000000 10 N 15.554768 14.363873 13.521823 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014115 15.524619 12 C 1.321034 2.207841 1.346899 6.787525 14.301526 13 C 3.595904 2.433411 1.441892 4.662666 12.099463 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510354 3.316381 2.958694 4.655153 12.075965 16 C 4.499802 3.863972 3.574011 5.584635 12.925225 17 C 5.218980 4.490670 4.566159 6.621963 13.711625 18 C 5.917871 4.711586 5.055307 6.866654 13.694292 19 C 5.901839 4.252473 4.626637 6.161510 12.930511 20 C 5.222017 3.514956 3.597878 5.056837 12.136694 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738016 5.838735 4.841627 1.342862 8.902522 23 C 8.440364 7.956868 6.791086 2.305574 7.773697 24 C 8.858986 8.014891 6.987433 1.337213 6.858080 25 C 10.281729 9.325376 8.352169 2.437193 5.387104 26 C 11.267732 10.484604 9.431102 3.716162 4.831590 27 C 12.588515 11.709348 10.700479 4.858431 3.508419 28 C 13.005021 11.900453 11.007402 5.060196 2.592689 29 C 12.168101 10.898853 10.104904 4.217128 3.509881 30 C 10.799341 9.576499 8.753926 2.832254 4.831355 31 C 14.409353 13.252998 12.390166 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445884 33 H 2.151464 3.234414 2.133861 6.572160 13.985491 34 H 4.316501 4.223883 3.700489 5.788911 13.148750 35 H 6.750226 5.609120 6.064393 7.794329 14.370665 36 H 6.286598 4.767124 4.184225 2.555249 9.730787 37 H 9.152140 8.850786 7.633201 3.342231 7.710917 38 H 11.107392 10.538932 9.400781 4.075533 5.629970 39 H 13.379729 12.609969 11.553327 5.821202 3.491284 40 H 12.672735 11.249899 10.561338 4.855794 3.492933 41 H 10.215301 8.838127 8.121299 2.471664 5.649576 42 H 4.206875 2.499572 2.052584 4.768012 11.974273 43 H 3.976661 3.231294 2.076979 4.542175 11.801086 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270065 1.550480 0.000000 15 C 4.198951 3.791061 2.563539 1.563796 0.000000 16 C 4.365921 3.996518 3.598223 2.565561 1.398677 17 C 4.874000 5.004515 4.741062 3.835808 2.398102 18 C 5.270303 5.757653 5.120948 4.365376 2.801596 19 C 5.105961 5.599886 4.452516 3.869122 2.433917 20 C 4.557792 4.674556 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432381 22 C 6.832789 5.511581 3.558636 2.568484 3.623117 23 C 8.806758 7.150867 5.608728 4.726772 5.850213 24 C 9.018016 7.588898 5.663287 4.791092 5.769571 25 C 10.383195 9.014000 6.984055 6.162054 7.047040 26 C 11.483542 9.973589 8.098748 7.293736 8.254252 27 C 12.751987 11.297891 9.336195 8.555078 9.452107 28 C 13.025022 11.745187 9.600074 8.841483 9.607145 29 C 12.072589 10.949566 8.686550 7.940474 8.598335 30 C 10.728844 9.580179 7.345176 6.566667 7.266911 31 C 14.399539 13.153283 10.973183 10.236596 10.961725 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186242 34 H 4.510355 3.770171 3.836838 2.794748 2.180994 35 H 6.058942 6.715665 6.196104 5.450860 3.887393 36 H 5.965133 5.257544 2.898516 2.195695 2.671528 37 H 9.627624 7.863183 6.518315 5.672257 6.813103 38 H 11.450054 9.802993 8.139303 7.338528 8.390985 39 H 13.614243 12.077119 10.213828 9.440721 10.382358 40 H 12.469279 11.495554 9.142881 8.436452 8.971717 41 H 10.032981 9.047061 6.716722 5.959259 6.533968 42 H 3.746991 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550479 4.681611 4.983571 4.278509 3.001581 22 C 4.499927 5.668780 6.090599 5.496083 4.297563 23 C 6.443782 7.635984 8.236319 7.802400 6.666591 24 C 6.553991 7.637312 8.006598 7.404607 6.311724 25 C 7.861122 8.855487 9.106008 8.442829 7.428722 26 C 8.979274 10.010519 10.355318 9.762075 8.738476 27 C 10.206590 11.174997 11.429593 10.791951 9.825502 28 C 10.447748 11.314676 11.399060 10.667029 9.783479 29 C 9.510873 10.313166 10.282488 9.478829 8.638430 30 C 8.184689 9.044011 9.080681 8.295735 7.386433 31 C 11.808058 12.627150 12.650814 11.898874 11.068169 32 H 5.022143 5.272516 5.522900 5.428707 5.117090 33 H 4.326490 5.477622 6.377169 6.269670 5.258944 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946943 4.857253 4.848331 3.905027 2.692915 37 H 7.302579 8.501452 9.180695 8.817284 7.695644 38 H 9.020668 10.120557 10.603167 10.099116 9.031827 39 H 11.085676 12.078565 12.394019 11.799279 10.821066 40 H 9.929207 10.633736 10.463077 9.594556 8.846510 41 H 7.523091 8.313480 8.235880 7.376945 6.508095 42 H 4.065662 5.020357 5.102614 4.185224 2.931017 43 H 4.462675 5.698483 6.162559 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024017 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476244 5.552763 4.974253 3.757488 2.422286 30 C 5.109652 4.168456 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815416 9.847628 10.014192 11.360386 33 H 4.654046 5.271178 6.595635 7.207323 8.651508 34 H 3.879032 4.603660 6.250453 6.590816 7.961112 35 H 6.020367 7.086600 9.181383 8.919302 9.958121 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486786 1.081757 2.241121 2.944459 38 H 6.206900 4.845773 2.715189 2.748220 2.168154 39 H 8.157887 6.876987 5.059204 4.653513 3.405155 40 H 6.958288 6.195209 5.919934 4.625466 3.406385 41 H 4.481716 3.781778 4.074657 2.669610 2.150343 42 H 2.694569 3.884271 6.082667 5.894703 7.090499 43 H 2.764276 3.470896 5.186836 5.365398 6.680055 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429893 2.452390 3.716967 32 H 12.492299 13.744746 13.969752 12.973692 11.643786 33 H 9.496675 10.848672 11.411932 10.726928 9.359056 34 H 8.963629 10.245803 10.627423 9.804445 8.458990 35 H 11.203595 12.232544 12.149252 11.015974 9.868409 36 H 6.254932 7.328238 7.317986 6.226438 4.926352 37 H 2.887013 4.220743 5.270105 5.310310 4.321359 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876025 3.396044 2.145502 1.084091 42 H 8.291655 9.443225 9.555969 8.539670 7.252180 43 H 7.685589 8.936924 9.298530 8.492769 7.167841 31 32 33 34 35 31 C 0.000000 32 H 15.330642 0.000000 33 H 12.830315 4.165823 0.000000 34 H 12.014260 5.238749 3.876452 0.000000 35 H 13.357975 6.163872 7.358644 4.263466 0.000000 36 H 8.635854 6.801137 5.435129 4.512533 5.832780 37 H 6.601866 10.683926 7.201695 6.999932 10.110639 38 H 4.578028 12.488258 9.222511 8.875659 11.479578 39 H 2.673873 14.626065 11.561768 11.056326 13.198276 40 H 2.675617 13.320575 11.359756 10.323187 11.138685 41 H 4.594959 10.902179 8.938107 7.912110 9.009881 42 H 10.879798 4.589836 3.830850 4.538329 6.140696 43 H 10.673395 5.132858 2.757832 4.520977 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610165 2.214331 0.000000 39 H 8.328859 4.661462 2.450467 0.000000 40 H 6.550766 6.335728 4.962030 4.307555 0.000000 41 H 4.118731 4.806705 4.304431 4.960357 2.477848 42 H 2.674340 7.055745 8.462800 10.374468 8.879941 43 H 3.312452 6.014276 7.645605 9.756628 9.027431 41 42 43 41 H 0.000000 42 H 6.516994 0.000000 43 H 6.661097 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149175 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050867276 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000042 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2010. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1905 1861. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2010. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2528 1381. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 5 cycles NFock= 5 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 -0.000000437 -0.000000060 -0.000000135 2 9 -0.000001377 0.000001010 0.000000622 3 9 0.000000237 -0.000000111 -0.000000053 4 8 -0.000000912 -0.000000058 -0.000000217 5 1 -0.000001032 0.000000207 0.000000007 6 7 -0.000001722 -0.000000584 -0.000000839 7 7 -0.000000922 -0.000000596 -0.000000631 8 7 -0.000000955 -0.000000554 -0.000000638 9 7 0.000000484 0.000000046 0.000000087 10 7 0.000002671 0.000000189 0.000000614 11 6 -0.000001383 -0.000000622 -0.000000761 12 6 -0.000001446 -0.000000570 -0.000000753 13 6 -0.000000514 -0.000000555 -0.000000588 14 6 -0.000000498 -0.000000100 -0.000000247 15 6 -0.000000559 0.000000187 0.000000057 16 6 -0.000000964 0.000000457 0.000000232 17 6 -0.000000969 0.000000767 0.000000442 18 6 -0.000000533 0.000000830 0.000000575 19 6 -0.000000199 0.000000217 0.000000332 20 6 -0.000000206 0.000000282 0.000000087 21 6 -0.000000022 -0.000000075 -0.000000121 22 6 0.000000014 -0.000000085 0.000000011 23 6 -0.000000013 -0.000000023 0.000000015 24 6 0.000000482 -0.000000027 0.000000102 25 6 0.000000937 0.000000066 0.000000206 26 6 0.000000936 0.000000034 0.000000223 27 6 0.000001381 0.000000082 0.000000315 28 6 0.000001841 0.000000109 0.000000427 29 6 0.000001852 0.000000127 0.000000419 30 6 0.000001404 0.000000094 0.000000306 31 6 0.000002288 0.000000175 0.000000572 32 1 -0.000001489 -0.000000608 -0.000000771 33 1 -0.000001562 -0.000000605 -0.000000769 34 1 -0.000001280 0.000000478 0.000000181 35 1 -0.000000592 0.000000959 0.000000733 36 1 0.000000306 -0.000000064 -0.000000022 37 1 -0.000000107 -0.000000000 -0.000000013 38 1 0.000000602 0.000000012 0.000000115 39 1 0.000001387 0.000000084 0.000000310 40 1 0.000002190 0.000000162 0.000000514 41 1 0.000001398 0.000000086 0.000000316 42 1 -0.000000187 -0.000000613 -0.000000554 43 1 -0.000000530 -0.000000746 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002671 RMS 0.000000755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000021 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 52 DE= -6.14D-11 DEPred=-7.60D-12 R= 8.08D+00 Trust test= 8.08D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00341 0.00490 0.00655 0.01025 Eigenvalues --- 0.01150 0.01484 0.01525 0.01702 0.01787 Eigenvalues --- 0.01811 0.01837 0.01878 0.02048 0.02064 Eigenvalues --- 0.02079 0.02102 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02179 0.02201 0.02210 0.02223 Eigenvalues --- 0.02304 0.02389 0.02414 0.02475 0.02500 Eigenvalues --- 0.02526 0.04076 0.04586 0.04832 0.05063 Eigenvalues --- 0.05482 0.06298 0.06654 0.07176 0.07352 Eigenvalues --- 0.07491 0.08462 0.09367 0.11417 0.12720 Eigenvalues --- 0.14794 0.15646 0.15832 0.15926 0.15969 Eigenvalues --- 0.15998 0.16006 0.16011 0.16023 0.16082 Eigenvalues --- 0.16180 0.16363 0.18699 0.20956 0.22018 Eigenvalues --- 0.22446 0.22963 0.23101 0.23475 0.23761 Eigenvalues --- 0.23919 0.24117 0.24245 0.24724 0.25015 Eigenvalues --- 0.25119 0.25251 0.25456 0.25799 0.26264 Eigenvalues --- 0.27429 0.28352 0.31532 0.33333 0.34303 Eigenvalues --- 0.34383 0.34748 0.34985 0.35236 0.35322 Eigenvalues --- 0.35356 0.35392 0.35442 0.35563 0.35774 Eigenvalues --- 0.35847 0.35980 0.36267 0.36714 0.39718 Eigenvalues --- 0.39895 0.40552 0.41213 0.41716 0.42389 Eigenvalues --- 0.42956 0.43685 0.44807 0.45528 0.45666 Eigenvalues --- 0.46537 0.46599 0.46727 0.47378 0.48491 Eigenvalues --- 0.49122 0.50051 0.51434 0.51842 0.52185 Eigenvalues --- 0.53380 0.53963 0.54256 0.55653 0.57400 Eigenvalues --- 0.59751 0.66127 1.26366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.94039031D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54502 0.45498 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 -0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 -0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 -0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 -0.00000 0.00000 0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 -0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 -0.00000 0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92998 0.00000 -0.00000 0.00000 0.00000 2.92998 R19 2.05561 0.00000 -0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 -0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 -0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 0.00000 -0.00000 0.00000 2.65810 R34 2.04422 0.00000 0.00000 -0.00000 0.00000 2.04423 R35 2.78023 0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 0.00000 -0.00000 0.00000 0.00000 2.61953 R39 2.04925 0.00000 -0.00000 0.00000 -0.00000 2.04925 R40 2.64870 0.00000 -0.00000 0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 0.00000 -0.00000 0.00000 0.00000 2.65034 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 -0.00000 0.00000 -0.00000 2.61743 R45 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 A1 1.55400 0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 0.00000 -0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 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0.00000 0.06789 D59 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 0.00000 -0.00000 -0.05195 D61 0.05231 0.00000 -0.00000 0.00000 0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 0.00000 0.00000 -3.13863 D63 -3.10966 -0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 0.00000 0.00000 -0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 -0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 0.00000 0.00000 3.05220 D69 3.06469 -0.00000 -0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 -0.00000 0.00000 0.07740 D72 -3.12300 -0.00000 0.00000 -0.00000 0.00000 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 -0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 0.00000 -0.00000 0.00354 D76 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D77 -3.13072 -0.00000 -0.00000 -0.00000 -0.00000 -3.13072 D78 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D79 -3.08416 -0.00000 -0.00002 0.00000 -0.00002 -3.08418 D80 0.05773 -0.00000 -0.00002 -0.00000 -0.00002 0.05771 D81 0.06794 -0.00000 -0.00002 -0.00000 -0.00002 0.06791 D82 -3.07336 -0.00000 -0.00002 -0.00000 -0.00002 -3.07338 D83 -3.13888 0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 -0.00000 -0.00000 -0.00000 -0.00000 0.00762 D85 0.00241 0.00000 -0.00000 -0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 -0.00000 0.00000 -0.00000 -3.13427 D87 3.13911 0.00000 -0.00000 0.00000 0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 -0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D93 3.13598 -0.00000 0.00000 -0.00000 0.00000 3.13599 D94 -0.00409 0.00000 0.00000 -0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 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=-3.134793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190275 5.354457 7.722091 2 9 0 -0.344007 7.429789 1.434604 3 9 0 2.934382 10.161150 4.812044 4 8 0 2.704694 5.928747 5.037164 5 1 0 1.758405 5.737546 4.980420 6 7 0 5.193133 6.071989 1.651750 7 7 0 4.919351 8.139129 2.531010 8 7 0 4.746131 7.191224 3.480002 9 7 0 1.870566 7.727011 8.747128 10 7 0 -0.083969 9.144912 15.957698 11 6 0 5.185173 7.417339 1.457168 12 6 0 4.908817 5.969097 2.937716 13 6 0 4.398253 7.547534 4.833175 14 6 0 2.893237 7.321126 5.129240 15 6 0 2.002714 8.103248 4.109086 16 6 0 1.188289 7.402125 3.213856 17 6 0 0.434968 8.117598 2.294462 18 6 0 0.419857 9.513685 2.277647 19 6 0 1.253697 10.206748 3.140474 20 6 0 2.035007 9.495764 4.012567 21 6 0 2.540025 7.843624 6.467130 22 6 0 2.190739 7.122121 7.591760 23 6 0 1.766265 5.502503 9.344086 24 6 0 1.638429 6.849374 9.728966 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088871 6.426557 12.139419 27 6 0 0.740196 6.891740 13.397821 28 6 0 0.569742 8.267099 13.607348 29 6 0 0.752305 9.169070 12.548985 30 6 0 1.100384 8.693411 11.295569 31 6 0 0.209352 8.751036 14.903697 32 1 0 5.387088 7.879748 0.500210 33 1 0 4.812952 5.058637 3.511153 34 1 0 1.162586 6.319532 3.176736 35 1 0 -0.287900 10.011841 1.614656 36 1 0 2.549578 8.921496 6.592727 37 1 0 1.620470 4.619412 9.951616 38 1 0 1.220962 5.359269 12.000095 39 1 0 0.600865 6.196381 14.218092 40 1 0 0.620288 10.232786 12.714069 41 1 0 1.242778 9.382996 10.471282 42 1 0 4.653377 8.595537 4.974124 43 1 0 4.975033 6.932531 5.528055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089575 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801790 4.456078 4.580343 0.967078 0.000000 6 N 6.810363 5.705322 5.640093 4.204031 4.794711 7 N 6.492271 5.422934 3.637553 4.008903 4.664632 8 N 5.282181 5.490908 3.725216 2.861130 3.645674 9 N 2.604213 7.646286 4.747802 4.206347 4.261296 10 N 9.346923 14.626330 11.591755 11.720854 11.640667 11 C 7.243905 5.529240 4.883621 4.602722 5.194011 12 C 5.537011 5.655539 4.998481 3.044251 3.761827 13 C 4.246245 5.835510 2.995723 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543658 3.621257 2.365822 2.466284 2.532875 16 C 5.051841 2.348283 3.635280 2.791913 2.493312 17 C 6.338391 1.348791 4.094069 4.179131 3.824984 18 C 7.076406 2.374202 3.628390 5.068254 4.832797 19 C 6.738926 3.629621 2.370850 4.899400 4.859414 20 C 5.561932 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815085 2.875023 2.395552 2.693845 22 C 1.772462 6.665596 4.185155 2.866052 2.987149 23 C 1.683024 8.409969 6.603552 4.428534 4.369999 24 C 2.562588 8.547711 6.068235 4.898722 4.878447 25 C 3.992440 9.774580 7.074984 6.358556 6.314356 26 C 4.677102 10.846782 8.428732 7.300735 7.223177 27 C 6.056392 12.024290 9.445584 8.642175 8.556959 28 C 6.763569 12.235674 9.302490 9.136409 9.068376 29 C 6.318064 11.302940 8.099749 8.410646 8.370829 30 C 5.010611 10.045976 6.895934 7.027432 7.003659 31 C 8.187568 13.545049 10.547780 10.561275 10.485805 32 H 8.291699 5.824175 5.460080 5.620106 6.150500 33 H 4.969703 6.043893 5.590794 2.744185 3.456865 34 H 4.758967 2.556856 4.535584 2.447857 1.986702 35 H 8.070522 2.588931 4.541881 6.110715 5.812515 36 H 3.758767 6.099529 2.203553 3.376445 3.655547 37 H 2.415730 9.181333 7.671534 5.200168 5.097258 38 H 4.386446 10.879604 8.812602 7.142001 7.050374 39 H 6.740407 12.877563 10.470836 9.422693 9.321212 40 H 7.154216 11.662460 8.234207 9.044577 9.017307 41 H 4.968393 9.380536 5.957686 6.602929 6.610956 42 H 4.911496 6.233860 2.330742 3.303499 4.068048 43 H 3.880592 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007680 6.935782 6.024829 0.000000 10 N 15.554768 14.363871 13.521822 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014115 15.524617 12 C 1.321034 2.207841 1.346899 6.787525 14.301526 13 C 3.595904 2.433411 1.441892 4.662666 12.099461 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655153 12.075965 16 C 4.499801 3.863972 3.574010 5.584635 12.925226 17 C 5.218978 4.490669 4.566158 6.621964 13.711627 18 C 5.917869 4.711586 5.055306 6.866655 13.694293 19 C 5.901838 4.252472 4.626636 6.161510 12.930510 20 C 5.222016 3.514956 3.597877 5.056837 12.136693 21 C 5.776293 4.608857 3.770340 2.379110 9.932249 22 C 6.738017 5.838735 4.841628 1.342862 8.902522 23 C 8.440366 7.956869 6.791087 2.305574 7.773698 24 C 8.858988 8.014892 6.987433 1.337213 6.858080 25 C 10.281730 9.325376 8.352169 2.437193 5.387105 26 C 11.267737 10.484608 9.431107 3.716163 4.831590 27 C 12.588519 11.709351 10.700483 4.858431 3.508419 28 C 13.005021 11.900452 11.007401 5.060195 2.592689 29 C 12.168097 10.898848 10.104899 4.217127 3.509881 30 C 10.799337 9.576494 8.753920 2.832253 4.831356 31 C 14.409353 13.252996 12.390165 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572160 13.985491 34 H 4.316500 4.223882 3.700488 5.788912 13.148752 35 H 6.750224 5.609119 6.064392 7.794330 14.370665 36 H 6.286598 4.767124 4.184225 2.555249 9.730785 37 H 9.152141 8.850787 7.633202 3.342231 7.710920 38 H 11.107401 10.538941 9.400791 4.075534 5.629970 39 H 13.379736 12.609975 11.553333 5.821203 3.491284 40 H 12.672728 11.249891 10.561329 4.855793 3.492933 41 H 10.215293 8.838117 8.121290 2.471662 5.649576 42 H 4.206875 2.499572 2.052584 4.768012 11.974271 43 H 3.976661 3.231294 2.076979 4.542175 11.801085 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270065 1.550480 0.000000 15 C 4.198950 3.791061 2.563539 1.563796 0.000000 16 C 4.365920 3.996517 3.598222 2.565561 1.398677 17 C 4.873999 5.004513 4.741062 3.835808 2.398103 18 C 5.270302 5.757652 5.120948 4.365376 2.801596 19 C 5.105960 5.599884 4.452516 3.869121 2.433917 20 C 4.557791 4.674555 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492086 1.479092 2.432381 22 C 6.832789 5.511582 3.558636 2.568484 3.623118 23 C 8.806759 7.150868 5.608729 4.726773 5.850214 24 C 9.018016 7.588899 5.663288 4.791093 5.769571 25 C 10.383195 9.014001 6.984055 6.162054 7.047041 26 C 11.483546 9.973595 8.098754 7.293737 8.254251 27 C 12.751991 11.297896 9.336199 8.555079 9.452105 28 C 13.025021 11.745188 9.600073 8.841482 9.607145 29 C 12.072584 10.949562 8.686544 7.940472 8.598337 30 C 10.728839 9.580175 7.345169 6.566666 7.266913 31 C 14.399538 13.153283 10.973182 10.236596 10.961724 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510355 3.770170 3.836838 2.794748 2.180994 35 H 6.058941 6.715663 6.196104 5.450860 3.887393 36 H 5.965133 5.257544 2.898516 2.195695 2.671528 37 H 9.627625 7.863184 6.518315 5.672258 6.813104 38 H 11.450063 9.803003 8.139314 7.338531 8.390982 39 H 13.614249 12.077126 10.213835 9.440722 10.382356 40 H 12.469272 11.495547 9.142871 8.436450 8.971720 41 H 10.032973 9.047053 6.716711 5.959256 6.533972 42 H 3.746991 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806345 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550479 4.681611 4.983572 4.278509 3.001581 22 C 4.499928 5.668781 6.090600 5.496083 4.297564 23 C 6.443783 7.635985 8.236320 7.802401 6.666592 24 C 6.553992 7.637313 8.006599 7.404608 6.311724 25 C 7.861123 8.855488 9.106009 8.442829 7.428721 26 C 8.979270 10.010514 10.355313 9.762072 8.738474 27 C 10.206587 11.174993 11.429588 10.791948 9.825500 28 C 10.447749 11.314677 11.399061 10.667029 9.783478 29 C 9.510878 10.313173 10.282494 9.478832 8.638431 30 C 8.184695 9.044018 9.080688 8.295739 7.386434 31 C 11.808059 12.627152 12.650814 11.898873 11.068168 32 H 5.022142 5.272514 5.522899 5.428706 5.117090 33 H 4.326488 5.477620 6.377168 6.269669 5.258943 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848331 3.905027 2.692915 37 H 7.302581 8.501455 9.180697 8.817285 7.695645 38 H 9.020661 10.120547 10.603158 10.099110 9.031825 39 H 11.085670 12.078557 12.394010 11.799273 10.821063 40 H 9.929215 10.633747 10.463087 9.594562 8.846511 41 H 7.523101 8.313494 8.235893 7.376953 6.508098 42 H 4.065662 5.020357 5.102614 4.185224 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024018 4.730658 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419168 6.334501 5.220159 4.265430 2.794416 29 C 6.476242 5.552762 4.974254 3.757488 2.422286 30 C 5.109650 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748785 6.624667 5.695298 4.224309 32 H 6.611446 7.815416 9.847629 10.014193 11.360386 33 H 4.654047 5.271178 6.595637 7.207325 8.651510 34 H 3.879032 4.603661 6.250454 6.590818 7.961113 35 H 6.020368 7.086601 9.181384 8.919303 9.958122 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944460 38 H 6.206903 4.845775 2.715190 2.748221 2.168154 39 H 8.157889 6.876988 5.059205 4.653513 3.405155 40 H 6.958285 6.195208 5.919935 4.625466 3.406385 41 H 4.481713 3.781776 4.074658 2.669610 2.150343 42 H 2.694569 3.884271 6.082668 5.894703 7.090499 43 H 2.764276 3.470896 5.186836 5.365398 6.680055 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429893 2.452390 3.716967 32 H 12.492303 13.744749 13.969751 12.973687 11.643782 33 H 9.496682 10.848678 11.411933 10.726925 9.359053 34 H 8.963626 10.245800 10.627425 9.804451 8.458996 35 H 11.203589 12.232538 12.149253 11.015981 9.868418 36 H 6.254933 7.328238 7.317985 6.226435 4.926349 37 H 2.887014 4.220744 5.270107 5.310312 4.321361 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876025 3.396044 2.145502 1.084091 42 H 8.291661 9.443229 9.555967 8.539662 7.252172 43 H 7.685597 8.936931 9.298530 8.492762 7.167832 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830316 4.165823 0.000000 34 H 12.014262 5.238748 3.876450 0.000000 35 H 13.357975 6.163870 7.358642 4.263467 0.000000 36 H 8.635852 6.801137 5.435130 4.512534 5.832780 37 H 6.601869 10.683927 7.201696 6.999934 10.110642 38 H 4.578028 12.488266 9.222522 8.875651 11.479566 39 H 2.673873 14.626070 11.561776 11.056321 13.198266 40 H 2.675617 13.320568 11.359750 10.323196 11.138698 41 H 4.594959 10.902171 8.938099 7.912120 9.009897 42 H 10.879796 4.589836 3.830850 4.538329 6.140697 43 H 10.673394 5.132858 2.757833 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610167 2.214331 0.000000 39 H 8.328860 4.661463 2.450466 0.000000 40 H 6.550761 6.335730 4.962030 4.307555 0.000000 41 H 4.118726 4.806707 4.304431 4.960357 2.477848 42 H 2.674340 7.055744 8.462811 10.374475 8.879929 43 H 3.312452 6.014276 7.645620 9.756639 9.027419 41 42 43 41 H 0.000000 42 H 6.516980 0.000000 43 H 6.661081 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149175 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050313479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2492 1681. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3351 2680. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000445 -0.000000051 -0.000000138 2 9 -0.000001388 0.000000998 0.000000608 3 9 0.000000227 -0.000000127 -0.000000063 4 8 -0.000000948 -0.000000057 -0.000000210 5 1 -0.000001009 0.000000215 0.000000005 6 7 -0.000001726 -0.000000612 -0.000000810 7 7 -0.000000922 -0.000000551 -0.000000644 8 7 -0.000000956 -0.000000581 -0.000000682 9 7 0.000000466 -0.000000010 0.000000118 10 7 0.000002672 0.000000186 0.000000609 11 6 -0.000001386 -0.000000599 -0.000000739 12 6 -0.000001446 -0.000000606 -0.000000738 13 6 -0.000000519 -0.000000530 -0.000000547 14 6 -0.000000504 -0.000000161 -0.000000222 15 6 -0.000000535 0.000000224 0.000000067 16 6 -0.000000962 0.000000452 0.000000223 17 6 -0.000000982 0.000000714 0.000000452 18 6 -0.000000557 0.000000784 0.000000537 19 6 -0.000000155 0.000000371 0.000000373 20 6 -0.000000184 0.000000225 0.000000109 21 6 -0.000000023 -0.000000080 -0.000000087 22 6 0.000000046 -0.000000062 -0.000000023 23 6 -0.000000003 0.000000018 0.000000009 24 6 0.000000494 0.000000004 0.000000095 25 6 0.000000941 0.000000045 0.000000206 26 6 0.000000961 0.000000061 0.000000162 27 6 0.000001410 -0.000000003 0.000000294 28 6 0.000001854 0.000000106 0.000000360 29 6 0.000001849 0.000000178 0.000000354 30 6 0.000001399 0.000000052 0.000000303 31 6 0.000002252 0.000000221 0.000000693 32 1 -0.000001489 -0.000000605 -0.000000777 33 1 -0.000001564 -0.000000589 -0.000000781 34 1 -0.000001283 0.000000474 0.000000186 35 1 -0.000000609 0.000000969 0.000000719 36 1 0.000000301 -0.000000081 -0.000000027 37 1 -0.000000116 0.000000012 -0.000000026 38 1 0.000000608 0.000000026 0.000000126 39 1 0.000001393 0.000000082 0.000000336 40 1 0.000002172 0.000000163 0.000000523 41 1 0.000001378 0.000000086 0.000000324 42 1 -0.000000184 -0.000000617 -0.000000560 43 1 -0.000000527 -0.000000743 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002672 RMS 0.000000755 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 0.000000017 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 DE= -1.27D-11 DEPred=-3.13D-12 R= 4.06D+00 Trust test= 4.06D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00325 0.00494 0.00611 0.01021 Eigenvalues --- 0.01136 0.01481 0.01526 0.01701 0.01787 Eigenvalues --- 0.01796 0.01824 0.01879 0.02050 0.02064 Eigenvalues --- 0.02081 0.02094 0.02128 0.02132 0.02169 Eigenvalues --- 0.02173 0.02181 0.02201 0.02211 0.02232 Eigenvalues --- 0.02303 0.02387 0.02413 0.02470 0.02498 Eigenvalues --- 0.02525 0.04084 0.04590 0.04833 0.05054 Eigenvalues --- 0.05478 0.06217 0.06649 0.07093 0.07350 Eigenvalues --- 0.07488 0.08463 0.09353 0.11351 0.12698 Eigenvalues --- 0.14756 0.15645 0.15802 0.15919 0.15965 Eigenvalues --- 0.15998 0.16006 0.16011 0.16024 0.16082 Eigenvalues --- 0.16184 0.16337 0.18672 0.20772 0.22014 Eigenvalues --- 0.22446 0.22948 0.23086 0.23494 0.23765 Eigenvalues --- 0.23912 0.24121 0.24245 0.24720 0.25026 Eigenvalues --- 0.25121 0.25253 0.25463 0.25800 0.26281 Eigenvalues --- 0.27418 0.28351 0.31526 0.33304 0.34277 Eigenvalues --- 0.34386 0.34749 0.34984 0.35236 0.35323 Eigenvalues --- 0.35355 0.35388 0.35442 0.35564 0.35779 Eigenvalues --- 0.35848 0.35974 0.36305 0.36752 0.39728 Eigenvalues --- 0.39864 0.40629 0.41210 0.41728 0.42391 Eigenvalues --- 0.42950 0.43681 0.44799 0.45528 0.45661 Eigenvalues --- 0.46546 0.46618 0.46722 0.47390 0.48489 Eigenvalues --- 0.49110 0.50033 0.51441 0.51866 0.52193 Eigenvalues --- 0.53358 0.53987 0.54258 0.55654 0.57394 Eigenvalues --- 0.59736 0.66131 1.26387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.41374233D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52420 0.47580 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 -0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 -0.00000 0.00000 0.00000 3.18046 R3 2.54885 -0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 -0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 -0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 -0.00000 0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 -0.00000 0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 0.00000 -0.00000 0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 -0.00000 0.00000 -0.00000 2.95515 R22 2.79508 0.00000 -0.00000 0.00000 0.00000 2.79508 R23 2.64312 0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 -0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 -0.00000 0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 -0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 -0.00000 0.00000 0.00000 2.05074 R33 2.65810 -0.00000 -0.00000 -0.00000 -0.00000 2.65810 R34 2.04423 -0.00000 -0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 -0.00000 -0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 -0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 0.00000 -0.00000 0.00000 0.00000 2.61953 R39 2.04925 -0.00000 0.00000 -0.00000 0.00000 2.04925 R40 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 -0.00000 0.00000 0.00000 2.65034 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R46 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 -0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 -0.00000 -0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 -0.00000 -0.00000 0.00000 -0.00000 2.25391 A8 1.95787 -0.00000 -0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 0.00000 -0.00000 2.15142 A11 2.12130 -0.00000 -0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 -0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 0.00000 -0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 0.00000 -0.00000 0.00000 -0.00000 1.90752 A18 1.92154 0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 0.00000 0.00000 -0.00000 0.00000 1.88471 A20 1.91355 -0.00000 0.00000 -0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 0.00000 0.00000 -0.00000 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-0.00000 -0.00409 D95 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 0.00000 0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.405295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190272 5.354458 7.722090 2 9 0 -0.344007 7.429793 1.434603 3 9 0 2.934385 10.161150 4.812044 4 8 0 2.704692 5.928748 5.037164 5 1 0 1.758403 5.737547 4.980420 6 7 0 5.193132 6.071986 1.651751 7 7 0 4.919352 8.139126 2.531010 8 7 0 4.746130 7.191222 3.480002 9 7 0 1.870565 7.727011 8.747128 10 7 0 -0.083969 9.144911 15.957699 11 6 0 5.185173 7.417336 1.457168 12 6 0 4.908815 5.969094 2.937717 13 6 0 4.398253 7.547532 4.833175 14 6 0 2.893236 7.321126 5.129240 15 6 0 2.002715 8.103249 4.109086 16 6 0 1.188289 7.402127 3.213856 17 6 0 0.434969 8.117601 2.294461 18 6 0 0.419860 9.513689 2.277646 19 6 0 1.253700 10.206750 3.140473 20 6 0 2.035009 9.495765 4.012567 21 6 0 2.540024 7.843624 6.467130 22 6 0 2.190739 7.122122 7.591760 23 6 0 1.766263 5.502504 9.344086 24 6 0 1.638428 6.849374 9.728966 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088882 6.426557 12.139422 27 6 0 0.740207 6.891740 13.397823 28 6 0 0.569742 8.267099 13.607349 29 6 0 0.752295 9.169068 12.548983 30 6 0 1.100375 8.693410 11.295567 31 6 0 0.209353 8.751035 14.903698 32 1 0 5.387089 7.879745 0.500211 33 1 0 4.812949 5.058635 3.511154 34 1 0 1.162584 6.319535 3.176735 35 1 0 -0.287896 10.011845 1.614655 36 1 0 2.549579 8.921496 6.592727 37 1 0 1.620466 4.619413 9.951615 38 1 0 1.220981 5.359271 12.000099 39 1 0 0.600884 6.196382 14.218096 40 1 0 0.620270 10.232785 12.714066 41 1 0 1.242760 9.382995 10.471278 42 1 0 4.653378 8.595535 4.974124 43 1 0 4.975032 6.932528 5.528055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089575 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801789 4.456078 4.580343 0.967078 0.000000 6 N 6.810362 5.705322 5.640093 4.204030 4.794711 7 N 6.492270 5.422933 3.637553 4.008903 4.664632 8 N 5.282180 5.490908 3.725216 2.861130 3.645674 9 N 2.604213 7.646286 4.747803 4.206347 4.261296 10 N 9.346923 14.626331 11.591757 11.720854 11.640667 11 C 7.243904 5.529240 4.883621 4.602722 5.194010 12 C 5.537010 5.655539 4.998481 3.044251 3.761828 13 C 4.246244 5.835510 2.995723 2.351643 3.204144 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543658 3.621257 2.365822 2.466284 2.532875 16 C 5.051841 2.348283 3.635280 2.791913 2.493312 17 C 6.338391 1.348791 4.094069 4.179131 3.824984 18 C 7.076407 2.374202 3.628390 5.068254 4.832797 19 C 6.738926 3.629621 2.370850 4.899400 4.859414 20 C 5.561932 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815085 2.875023 2.395552 2.693845 22 C 1.772462 6.665597 4.185155 2.866052 2.987149 23 C 1.683024 8.409970 6.603552 4.428533 4.369999 24 C 2.562588 8.547712 6.068235 4.898722 4.878447 25 C 3.992440 9.774581 7.074984 6.358556 6.314356 26 C 4.677101 10.846787 8.428732 7.300734 7.223178 27 C 6.056391 12.024294 9.445584 8.642175 8.556960 28 C 6.763569 12.235675 9.302491 9.136409 9.068376 29 C 6.318064 11.302938 8.099751 8.410646 8.370827 30 C 5.010610 10.045973 6.895935 7.027432 7.003657 31 C 8.187568 13.545051 10.547782 10.561274 10.485805 32 H 8.291698 5.824174 5.460081 5.620106 6.150500 33 H 4.969701 6.043893 5.590795 2.744185 3.456866 34 H 4.758967 2.556856 4.535584 2.447857 1.986702 35 H 8.070523 2.588931 4.541881 6.110715 5.812515 36 H 3.758767 6.099529 2.203553 3.376445 3.655547 37 H 2.415730 9.181334 7.671534 5.200167 5.097258 38 H 4.386446 10.879612 8.812601 7.142000 7.050377 39 H 6.740407 12.877570 10.470836 9.422693 9.321214 40 H 7.154216 11.662455 8.234209 9.044577 9.017305 41 H 4.968393 9.380529 5.957688 6.602929 6.610953 42 H 4.911496 6.233860 2.330742 3.303499 4.068048 43 H 3.880591 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007680 6.935781 6.024829 0.000000 10 N 15.554768 14.363871 13.521822 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014115 15.524618 12 C 1.321034 2.207841 1.346899 6.787525 14.301526 13 C 3.595904 2.433411 1.441892 4.662665 12.099461 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655154 12.075966 16 C 4.499801 3.863971 3.574010 5.584636 12.925227 17 C 5.218978 4.490669 4.566158 6.621964 13.711628 18 C 5.917870 4.711586 5.055306 6.866656 13.694295 19 C 5.901838 4.252472 4.626636 6.161511 12.930512 20 C 5.222016 3.514956 3.597877 5.056837 12.136694 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738016 5.838735 4.841627 1.342862 8.902522 23 C 8.440364 7.956868 6.791086 2.305574 7.773697 24 C 8.858987 8.014891 6.987433 1.337213 6.858080 25 C 10.281729 9.325375 8.352169 2.437193 5.387105 26 C 11.267734 10.484606 9.431104 3.716162 4.831591 27 C 12.588517 11.709349 10.700481 4.858431 3.508419 28 C 13.005021 11.900452 11.007401 5.060195 2.592690 29 C 12.168099 10.898850 10.104901 4.217127 3.509881 30 C 10.799339 9.576496 8.753923 2.832254 4.831356 31 C 14.409353 13.252997 12.390165 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572160 13.985491 34 H 4.316500 4.223882 3.700488 5.788913 13.148752 35 H 6.750225 5.609119 6.064392 7.794331 14.370667 36 H 6.286599 4.767124 4.184225 2.555249 9.730786 37 H 9.152140 8.850786 7.633201 3.342231 7.710919 38 H 11.107396 10.538937 9.400786 4.075533 5.629970 39 H 13.379732 12.609972 11.553330 5.821203 3.491284 40 H 12.672731 11.249895 10.561333 4.855793 3.492933 41 H 10.215296 8.838122 8.121294 2.471662 5.649576 42 H 4.206875 2.499572 2.052584 4.768012 11.974272 43 H 3.976661 3.231294 2.076979 4.542174 11.801084 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270065 1.550480 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365920 3.996517 3.598222 2.565561 1.398677 17 C 4.873999 5.004514 4.741062 3.835808 2.398103 18 C 5.270302 5.757652 5.120948 4.365376 2.801596 19 C 5.105960 5.599884 4.452515 3.869121 2.433917 20 C 4.557791 4.674556 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432381 22 C 6.832789 5.511582 3.558636 2.568484 3.623118 23 C 8.806758 7.150867 5.608728 4.726773 5.850214 24 C 9.018016 7.588898 5.663287 4.791093 5.769571 25 C 10.383194 9.014000 6.984054 6.162054 7.047041 26 C 11.483544 9.973592 8.098751 7.293737 8.254252 27 C 12.751989 11.297893 9.336197 8.555079 9.452107 28 C 13.025021 11.745187 9.600073 8.841483 9.607146 29 C 12.072586 10.949563 8.686547 7.940473 8.598337 30 C 10.728841 9.580176 7.345172 6.566666 7.266913 31 C 14.399538 13.153282 10.973183 10.236596 10.961725 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510354 3.770170 3.836838 2.794748 2.180994 35 H 6.058941 6.715663 6.196104 5.450860 3.887393 36 H 5.965133 5.257544 2.898516 2.195695 2.671528 37 H 9.627624 7.863183 6.518314 5.672258 6.813104 38 H 11.450058 9.802998 8.139308 7.338530 8.390984 39 H 13.614246 12.077122 10.213832 9.440722 10.382358 40 H 12.469275 11.495550 9.142876 8.436451 8.971719 41 H 10.032976 9.047056 6.716716 5.959257 6.533971 42 H 3.746991 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806345 2.398041 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550479 4.681612 4.983572 4.278509 3.001581 22 C 4.499929 5.668781 6.090600 5.496083 4.297564 23 C 6.443783 7.635986 8.236321 7.802401 6.666592 24 C 6.553993 7.637314 8.006600 7.404608 6.311725 25 C 7.861123 8.855489 9.106010 8.442830 7.428722 26 C 8.979273 10.010518 10.355317 9.762074 8.738476 27 C 10.206590 11.174997 11.429592 10.791951 9.825502 28 C 10.447750 11.314678 11.399062 10.667030 9.783479 29 C 9.510877 10.313172 10.282493 9.478832 8.638431 30 C 8.184693 9.044016 9.080686 8.295738 7.386434 31 C 11.808060 12.627153 12.650816 11.898875 11.068169 32 H 5.022142 5.272514 5.522899 5.428706 5.117090 33 H 4.326488 5.477620 6.377168 6.269669 5.258944 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848331 3.905027 2.692915 37 H 7.302581 8.501455 9.180697 8.817285 7.695645 38 H 9.020665 10.120554 10.603164 10.099114 9.031826 39 H 11.085674 12.078562 12.394016 11.799277 10.821065 40 H 9.929212 10.633743 10.463084 9.594560 8.846511 41 H 7.523097 8.313489 8.235889 7.376951 6.508097 42 H 4.065662 5.020357 5.102614 4.185224 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024017 4.730658 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220159 4.265429 2.794416 29 C 6.476243 5.552763 4.974254 3.757488 2.422286 30 C 5.109651 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748786 6.624667 5.695298 4.224309 32 H 6.611446 7.815416 9.847628 10.014192 11.360386 33 H 4.654046 5.271178 6.595636 7.207324 8.651509 34 H 3.879032 4.603661 6.250454 6.590818 7.961113 35 H 6.020368 7.086601 9.181385 8.919304 9.958123 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944460 38 H 6.206902 4.845774 2.715190 2.748221 2.168154 39 H 8.157888 6.876987 5.059204 4.653513 3.405155 40 H 6.958286 6.195208 5.919934 4.625466 3.406385 41 H 4.481714 3.781777 4.074657 2.669610 2.150343 42 H 2.694569 3.884270 6.082667 5.894702 7.090498 43 H 2.764276 3.470895 5.186835 5.365397 6.680054 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492301 13.744747 13.969751 12.973689 11.643784 33 H 9.496678 10.848675 11.411932 10.726926 9.359054 34 H 8.963628 10.245802 10.627425 9.804449 8.458995 35 H 11.203594 12.232543 12.149255 11.015980 9.868416 36 H 6.254932 7.328238 7.317985 6.226437 4.926350 37 H 2.887014 4.220744 5.270106 5.310311 4.321360 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876025 3.396044 2.145502 1.084091 42 H 8.291657 9.443227 9.555968 8.539665 7.252176 43 H 7.685593 8.936927 9.298529 8.492765 7.167835 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830315 4.165823 0.000000 34 H 12.014262 5.238748 3.876450 0.000000 35 H 13.357977 6.163870 7.358643 4.263467 0.000000 36 H 8.635853 6.801137 5.435130 4.512534 5.832780 37 H 6.601868 10.683926 7.201695 6.999934 10.110642 38 H 4.578028 12.488262 9.222516 8.875656 11.479574 39 H 2.673873 14.626067 11.561772 11.056325 13.198273 40 H 2.675617 13.320571 11.359752 10.323193 11.138694 41 H 4.594959 10.902175 8.938102 7.912116 9.009891 42 H 10.879796 4.589836 3.830850 4.538328 6.140696 43 H 10.673394 5.132858 2.757832 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610166 2.214331 0.000000 39 H 8.328860 4.661462 2.450466 0.000000 40 H 6.550763 6.335729 4.962030 4.307555 0.000000 41 H 4.118728 4.806706 4.304431 4.960357 2.477848 42 H 2.674340 7.055744 8.462805 10.374471 8.879934 43 H 3.312452 6.014275 7.645612 9.756633 9.027424 41 42 43 41 H 0.000000 42 H 6.516986 0.000000 43 H 6.661088 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149175 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050354500 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000008 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2311 2133. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3221 981. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 5 cycles NFock= 5 Conv=0.54D-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 -0.000000450 -0.000000032 -0.000000094 2 9 -0.000001389 0.000000993 0.000000603 3 9 0.000000258 -0.000000091 -0.000000028 4 8 -0.000000943 -0.000000049 -0.000000214 5 1 -0.000001001 0.000000211 0.000000004 6 7 -0.000001723 -0.000000602 -0.000000835 7 7 -0.000000916 -0.000000581 -0.000000640 8 7 -0.000000959 -0.000000563 -0.000000656 9 7 0.000000499 -0.000000019 0.000000062 10 7 0.000002669 0.000000193 0.000000629 11 6 -0.000001386 -0.000000608 -0.000000753 12 6 -0.000001441 -0.000000586 -0.000000744 13 6 -0.000000524 -0.000000543 -0.000000548 14 6 -0.000000518 -0.000000123 -0.000000183 15 6 -0.000000521 0.000000146 0.000000087 16 6 -0.000000959 0.000000472 0.000000222 17 6 -0.000000980 0.000000737 0.000000456 18 6 -0.000000600 0.000000694 0.000000510 19 6 -0.000000179 0.000000546 0.000000341 20 6 -0.000000180 0.000000130 0.000000111 21 6 -0.000000045 -0.000000095 -0.000000051 22 6 0.000000035 -0.000000035 -0.000000043 23 6 0.000000005 -0.000000015 -0.000000031 24 6 0.000000477 0.000000018 0.000000072 25 6 0.000000942 0.000000050 0.000000211 26 6 0.000000945 0.000000046 0.000000219 27 6 0.000001384 0.000000114 0.000000324 28 6 0.000001839 0.000000112 0.000000426 29 6 0.000001834 0.000000113 0.000000449 30 6 0.000001393 0.000000092 0.000000319 31 6 0.000002304 0.000000151 0.000000504 32 1 -0.000001488 -0.000000607 -0.000000776 33 1 -0.000001563 -0.000000595 -0.000000776 34 1 -0.000001282 0.000000479 0.000000184 35 1 -0.000000599 0.000000972 0.000000722 36 1 0.000000306 -0.000000106 -0.000000031 37 1 -0.000000109 0.000000006 -0.000000016 38 1 0.000000602 0.000000014 0.000000117 39 1 0.000001389 0.000000087 0.000000306 40 1 0.000002190 0.000000150 0.000000510 41 1 0.000001394 0.000000087 0.000000316 42 1 -0.000000184 -0.000000624 -0.000000561 43 1 -0.000000529 -0.000000738 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000755 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 0.000000010 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 54 DE= 1.36D-11 DEPred=-1.41D-12 R=-9.71D+00 Trust test=-9.71D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00331 0.00490 0.00650 0.01021 Eigenvalues --- 0.01153 0.01484 0.01525 0.01702 0.01787 Eigenvalues --- 0.01811 0.01834 0.01878 0.02049 0.02065 Eigenvalues --- 0.02084 0.02098 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02178 0.02201 0.02210 0.02223 Eigenvalues --- 0.02303 0.02391 0.02412 0.02474 0.02499 Eigenvalues --- 0.02525 0.04080 0.04602 0.04832 0.05064 Eigenvalues --- 0.05480 0.06286 0.06654 0.07136 0.07350 Eigenvalues --- 0.07488 0.08462 0.09363 0.11448 0.12712 Eigenvalues --- 0.14756 0.15643 0.15832 0.15924 0.15972 Eigenvalues --- 0.15998 0.16006 0.16011 0.16024 0.16083 Eigenvalues --- 0.16180 0.16369 0.18684 0.20934 0.22017 Eigenvalues --- 0.22448 0.22970 0.23095 0.23482 0.23764 Eigenvalues --- 0.23921 0.24123 0.24237 0.24726 0.25016 Eigenvalues --- 0.25119 0.25250 0.25462 0.25799 0.26259 Eigenvalues --- 0.27431 0.28355 0.31519 0.33349 0.34323 Eigenvalues --- 0.34380 0.34752 0.34985 0.35236 0.35323 Eigenvalues --- 0.35356 0.35391 0.35442 0.35565 0.35776 Eigenvalues --- 0.35845 0.35983 0.36256 0.36724 0.39734 Eigenvalues --- 0.39908 0.40471 0.41222 0.41720 0.42389 Eigenvalues --- 0.42986 0.43706 0.44818 0.45533 0.45647 Eigenvalues --- 0.46533 0.46596 0.46740 0.47387 0.48482 Eigenvalues --- 0.49122 0.50041 0.51412 0.51775 0.52177 Eigenvalues --- 0.53370 0.53973 0.54266 0.55660 0.57400 Eigenvalues --- 0.59749 0.66167 1.26376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.02650705D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.92100582D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18046 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 -0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04422 -0.00000 0.00000 0.00000 0.00000 2.04423 R35 2.78023 0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 -0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 0.00000 0.00000 0.00000 0.00000 1.95679 A24 1.93388 0.00000 0.00000 0.00000 0.00000 1.93388 A25 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A26 1.85190 0.00000 0.00000 -0.00000 -0.00000 1.85189 A27 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 -0.00000 0.00000 -0.00000 -0.00000 2.05914 A30 2.07354 0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 -0.00000 0.00000 0.00000 0.00000 2.13718 A32 2.07109 -0.00000 0.00000 -0.00000 -0.00000 2.07109 A33 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A37 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 A38 2.14214 -0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 -0.00000 0.00000 -0.00000 -0.00000 2.07150 A40 2.04603 -0.00000 0.00000 -0.00000 -0.00000 2.04603 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A43 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A44 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 A45 2.01183 -0.00000 0.00000 -0.00000 -0.00000 2.01183 A46 1.96698 0.00000 0.00000 -0.00000 -0.00000 1.96698 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A49 1.95070 -0.00000 0.00000 0.00000 0.00000 1.95070 A50 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A51 2.23415 -0.00000 0.00000 0.00000 0.00000 2.23415 A52 1.99519 -0.00000 0.00000 -0.00000 -0.00000 1.99518 A53 2.10024 0.00000 0.00000 -0.00000 -0.00000 2.10024 A54 2.18772 -0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A56 2.08019 0.00000 0.00000 -0.00000 -0.00000 2.08019 A57 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A58 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A59 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A60 2.06866 0.00000 0.00000 -0.00000 -0.00000 2.06866 A61 2.08931 0.00000 0.00000 0.00000 0.00000 2.08931 A62 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A65 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A66 2.09358 -0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A68 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A69 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 0.00000 0.00000 -0.00000 -0.00000 2.07967 A72 2.09744 0.00000 0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 0.00000 0.00000 3.08056 D3 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D4 3.13672 -0.00000 0.00000 0.00000 0.00000 3.13673 D5 -2.88444 -0.00000 0.00000 0.00000 0.00000 -2.88444 D6 -0.78185 0.00000 0.00000 0.00000 0.00000 -0.78185 D7 1.29855 0.00000 0.00000 -0.00000 -0.00000 1.29855 D8 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D9 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D10 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D11 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D12 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D13 -3.11439 -0.00000 0.00000 0.00000 0.00000 -3.11438 D14 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D15 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D16 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13795 -0.00000 0.00000 -0.00000 -0.00000 -3.13795 D18 3.11282 0.00000 0.00000 -0.00000 -0.00000 3.11281 D19 -0.03058 0.00000 0.00000 -0.00000 -0.00000 -0.03058 D20 1.78150 -0.00000 0.00000 0.00000 0.00000 1.78150 D21 -0.33489 -0.00000 0.00000 0.00000 0.00000 -0.33489 D22 -2.41204 0.00000 0.00000 0.00000 0.00000 -2.41204 D23 -1.32248 -0.00000 0.00000 0.00000 0.00000 -1.32248 D24 2.84432 -0.00000 0.00000 0.00000 0.00000 2.84432 D25 0.76717 0.00000 0.00000 0.00000 0.00000 0.76717 D26 0.01008 -0.00000 0.00000 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1.01229 D45 0.11202 -0.00000 0.00000 -0.00000 -0.00000 0.11202 D46 -3.02588 -0.00000 0.00000 -0.00000 -0.00000 -3.02588 D47 -1.93161 -0.00000 0.00000 -0.00000 -0.00000 -1.93161 D48 1.21367 -0.00000 0.00000 -0.00000 -0.00000 1.21367 D49 2.25254 -0.00000 0.00000 -0.00000 -0.00000 2.25253 D50 -0.88537 -0.00000 0.00000 -0.00000 -0.00000 -0.88537 D51 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D52 -0.02702 -0.00000 0.00000 -0.00000 -0.00000 -0.02702 D53 -0.02153 -0.00000 0.00000 0.00000 0.00000 -0.02153 D54 3.06296 0.00000 0.00000 0.00000 0.00000 3.06296 D55 0.05263 -0.00000 0.00000 0.00000 0.00000 0.05263 D56 -3.12650 0.00000 0.00000 0.00000 0.00000 -3.12650 D57 -3.03616 -0.00000 0.00000 0.00000 0.00000 -3.03616 D58 0.06789 0.00000 0.00000 0.00000 0.00000 0.06789 D59 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 -0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 0.00000 0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12300 -0.00000 0.00000 0.00000 0.00000 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D77 -3.13072 -0.00000 0.00000 -0.00000 -0.00000 -3.13073 D78 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D79 -3.08417 -0.00000 0.00000 -0.00004 -0.00004 -3.08421 D80 0.05772 -0.00000 0.00000 -0.00004 -0.00004 0.05768 D81 0.06792 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-0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.314809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190287 5.354456 7.722093 2 9 0 -0.344014 7.429775 1.434615 3 9 0 2.934377 10.161150 4.812043 4 8 0 2.704705 5.928746 5.037166 5 1 0 1.758416 5.737541 4.980424 6 7 0 5.193133 6.071999 1.651744 7 7 0 4.919347 8.139137 2.531006 8 7 0 4.746132 7.191231 3.479998 9 7 0 1.870570 7.727010 8.747129 10 7 0 -0.083978 9.144917 15.957694 11 6 0 5.185168 7.417349 1.457163 12 6 0 4.908821 5.969104 2.937711 13 6 0 4.398257 7.547539 4.833172 14 6 0 2.893242 7.321126 5.129241 15 6 0 2.002714 8.103244 4.109089 16 6 0 1.188289 7.402118 3.213862 17 6 0 0.434962 8.117587 2.294470 18 6 0 0.419847 9.513675 2.277654 19 6 0 1.253686 10.206741 3.140478 20 6 0 2.035001 9.495759 4.012569 21 6 0 2.540030 7.843623 6.467131 22 6 0 2.190747 7.122120 7.591762 23 6 0 1.766275 5.502502 9.344088 24 6 0 1.638434 6.849373 9.728966 25 6 0 1.271642 7.319078 11.074098 26 6 0 1.088838 6.426555 12.139412 27 6 0 0.740160 6.891740 13.397812 28 6 0 0.569737 8.267102 13.607346 29 6 0 0.752334 9.169074 12.548990 30 6 0 1.100416 8.693413 11.295575 31 6 0 0.209345 8.751039 14.903693 32 1 0 5.387079 7.879759 0.500205 33 1 0 4.812961 5.058644 3.511147 34 1 0 1.162588 6.319525 3.176742 35 1 0 -0.287915 10.011828 1.614665 36 1 0 2.549582 8.921495 6.592727 37 1 0 1.620483 4.619411 9.951619 38 1 0 1.220902 5.359265 12.000083 39 1 0 0.600803 6.196379 14.218077 40 1 0 0.620342 10.232793 12.714078 41 1 0 1.242836 9.383000 10.471294 42 1 0 4.653377 8.595543 4.974121 43 1 0 4.975041 6.932537 5.528050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089571 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801788 4.456077 4.580344 0.967078 0.000000 6 N 6.810366 5.705322 5.640090 4.204031 4.794711 7 N 6.492273 5.422935 3.637550 4.008903 4.664632 8 N 5.282183 5.490909 3.725214 2.861131 3.645674 9 N 2.604213 7.646279 4.747802 4.206347 4.261294 10 N 9.346924 14.626317 11.591753 11.720854 11.640665 11 C 7.243907 5.529241 4.883618 4.602723 5.194011 12 C 5.537015 5.655539 4.998479 3.044252 3.761827 13 C 4.246247 5.835511 2.995722 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543657 3.621257 2.365822 2.466284 2.532875 16 C 5.051838 2.348283 3.635280 2.791913 2.493311 17 C 6.338388 1.348791 4.094069 4.179131 3.824983 18 C 7.076403 2.374202 3.628390 5.068254 4.832796 19 C 6.738924 3.629621 2.370850 4.899400 4.859414 20 C 5.561931 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815084 2.875023 2.395552 2.693845 22 C 1.772462 6.665592 4.185155 2.866052 2.987148 23 C 1.683024 8.409962 6.603552 4.428534 4.369997 24 C 2.562588 8.547703 6.068235 4.898722 4.878445 25 C 3.992441 9.774570 7.074983 6.358556 6.314354 26 C 4.677102 10.846759 8.428734 7.300735 7.223170 27 C 6.056392 12.024267 9.445584 8.642175 8.556953 28 C 6.763570 12.235662 9.302488 9.136409 9.068374 29 C 6.318065 11.302941 8.099746 8.410646 8.370831 30 C 5.010611 10.045979 6.895930 7.027432 7.003661 31 C 8.187569 13.545037 10.547778 10.561275 10.485803 32 H 8.291701 5.824176 5.460077 5.620107 6.150500 33 H 4.969707 6.043892 5.590793 2.744185 3.456865 34 H 4.758964 2.556856 4.535584 2.447857 1.986701 35 H 8.070519 2.588930 4.541881 6.110715 5.812514 36 H 3.758767 6.099528 2.203554 3.376445 3.655548 37 H 2.415730 9.181326 7.671533 5.200167 5.097256 38 H 4.386448 10.879572 8.812605 7.142002 7.050363 39 H 6.740408 12.877532 10.470838 9.422694 9.321203 40 H 7.154216 11.662469 8.234201 9.044577 9.017312 41 H 4.968393 9.380551 5.957680 6.602929 6.610964 42 H 4.911498 6.233862 2.330741 3.303499 4.068048 43 H 3.880595 6.730215 3.885989 2.530413 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007682 6.935782 6.024831 0.000000 10 N 15.554771 14.363871 13.521825 7.604141 0.000000 11 C 1.359372 1.320901 2.082244 8.014116 15.524619 12 C 1.321034 2.207841 1.346899 6.787528 14.301530 13 C 3.595904 2.433411 1.441892 4.662668 12.099464 14 C 4.352333 3.394859 2.483964 3.781496 11.377409 15 C 4.510352 3.316381 2.958693 4.655151 12.075959 16 C 4.499801 3.863973 3.574011 5.584631 12.925218 17 C 5.218977 4.490670 4.566158 6.621958 13.711615 18 C 5.917868 4.711586 5.055306 6.866650 13.694280 19 C 5.901836 4.252471 4.626635 6.161506 12.930500 20 C 5.222014 3.514954 3.597876 5.056834 12.136687 21 C 5.776293 4.608856 3.770340 2.379110 9.932249 22 C 6.738018 5.838735 4.841629 1.342862 8.902522 23 C 8.440370 7.956871 6.791091 2.305574 7.773699 24 C 8.858991 8.014894 6.987437 1.337213 6.858080 25 C 10.281734 9.325377 8.352172 2.437192 5.387105 26 C 11.267747 10.484617 9.431118 3.716163 4.831590 27 C 12.588528 11.709358 10.700493 4.858431 3.508419 28 C 13.005025 11.900453 11.007404 5.060195 2.592689 29 C 12.168095 10.898842 10.104895 4.217125 3.509881 30 C 10.799334 9.576488 8.753916 2.832252 4.831356 31 C 14.409357 13.252997 12.390168 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572164 13.985498 34 H 4.316501 4.223884 3.700489 5.788908 13.148745 35 H 6.750223 5.609119 6.064393 7.794324 14.370650 36 H 6.286598 4.767122 4.184225 2.555249 9.730783 37 H 9.152145 8.850789 7.633205 3.342231 7.710923 38 H 11.107417 10.538956 9.400808 4.075536 5.629970 39 H 13.379749 12.609987 11.553347 5.821203 3.491284 40 H 12.672721 11.249880 10.561320 4.855791 3.492933 41 H 10.215284 8.838105 8.121278 2.471659 5.649576 42 H 4.206875 2.499571 2.052584 4.768014 11.974273 43 H 3.976662 3.231294 2.076979 4.542179 11.801092 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198949 3.791060 2.563539 1.563796 0.000000 16 C 4.365921 3.996516 3.598223 2.565561 1.398677 17 C 4.873999 5.004513 4.741062 3.835808 2.398103 18 C 5.270301 5.757651 5.120948 4.365376 2.801596 19 C 5.105958 5.599883 4.452516 3.869121 2.433917 20 C 4.557789 4.674554 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492087 1.479092 2.432380 22 C 6.832790 5.511584 3.558637 2.568484 3.623116 23 C 8.806762 7.150873 5.608732 4.726773 5.850212 24 C 9.018018 7.588903 5.663291 4.791093 5.769568 25 C 10.383197 9.014005 6.984059 6.162054 7.047037 26 C 11.483555 9.973606 8.098765 7.293739 8.254244 27 C 12.751998 11.297907 9.336210 8.555080 9.452098 28 C 13.025023 11.745192 9.600076 8.841482 9.607140 29 C 12.072580 10.949560 8.686540 7.940471 8.598335 30 C 10.728834 9.580172 7.345164 6.566664 7.266913 31 C 14.399539 13.153287 10.973186 10.236595 10.961719 32 H 1.081832 3.133811 4.456764 5.287653 4.952567 33 H 3.149742 1.080257 2.848565 3.379699 4.186240 34 H 4.510356 3.770170 3.836838 2.794748 2.180994 35 H 6.058940 6.715662 6.196104 5.450860 3.887393 36 H 5.965132 5.257544 2.898516 2.195695 2.671527 37 H 9.627628 7.863189 6.518317 5.672258 6.813101 38 H 11.450077 9.803021 8.139333 7.338534 8.390973 39 H 13.614261 12.077141 10.213850 9.440724 10.382347 40 H 12.469262 11.495540 9.142862 8.436447 8.971721 41 H 10.032962 9.047043 6.716697 5.959253 6.533976 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550478 4.681610 4.983570 4.278508 3.001580 22 C 4.499925 5.668778 6.090597 5.496081 4.297562 23 C 6.443778 7.635979 8.236314 7.802397 6.666589 24 C 6.553987 7.637307 8.006592 7.404603 6.311721 25 C 7.861116 8.855480 9.106000 8.442822 7.428717 26 C 8.979257 10.010496 10.355295 9.762059 8.738467 27 C 10.206573 11.174975 11.429570 10.791935 9.825493 28 C 10.447742 11.314667 11.399049 10.667020 9.783472 29 C 9.510878 10.313173 10.282492 9.478830 8.638428 30 C 8.184696 9.044020 9.080688 8.295738 7.386432 31 C 11.808051 12.627141 12.650802 11.898864 11.068162 32 H 5.022143 5.272515 5.522898 5.428704 5.117088 33 H 4.326487 5.477619 6.377167 6.269668 5.258942 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946943 4.857253 4.848330 3.905026 2.692914 37 H 7.302576 8.501448 9.180691 8.817281 7.695642 38 H 9.020642 10.120522 10.603133 10.099094 9.031817 39 H 11.085652 12.078533 12.393986 11.799257 10.821055 40 H 9.929219 10.633753 10.463092 9.594563 8.846510 41 H 7.523110 8.313506 8.235904 7.376959 6.508100 42 H 4.065663 5.020359 5.102615 4.185225 2.931018 43 H 4.462675 5.698482 6.162560 5.501763 4.184570 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024019 4.730659 3.021031 2.508202 1.401752 27 C 7.223569 5.988948 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220161 4.265430 2.794416 29 C 6.476240 5.552761 4.974255 3.757488 2.422286 30 C 5.109648 4.168455 3.799155 2.478752 1.402557 31 C 8.799493 7.748785 6.624669 5.695299 4.224309 32 H 6.611445 7.815417 9.847632 10.014194 11.360387 33 H 4.654047 5.271181 6.595643 7.207330 8.651515 34 H 3.879031 4.603658 6.250449 6.590812 7.961107 35 H 6.020366 7.086597 9.181377 8.919295 9.958111 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241122 2.944462 38 H 6.206906 4.845777 2.715190 2.748222 2.168154 39 H 8.157890 6.876988 5.059205 4.653514 3.405155 40 H 6.958282 6.195206 5.919936 4.625466 3.406385 41 H 4.481709 3.781774 4.074659 2.669610 2.150343 42 H 2.694569 3.884272 6.082670 5.894706 7.090502 43 H 2.764277 3.470899 5.186842 5.365404 6.680062 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492310 13.744756 13.969752 12.973682 11.643776 33 H 9.496695 10.848690 11.411939 10.726925 9.359051 34 H 8.963612 10.245786 10.627418 9.804451 8.458998 35 H 11.203567 12.232515 12.149239 11.015979 9.868419 36 H 6.254935 7.328239 7.317984 6.226432 4.926345 37 H 2.887015 4.220746 5.270110 5.310315 4.321363 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159131 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291673 9.443240 9.555970 8.539655 7.252165 43 H 7.685616 8.936948 9.298536 8.492758 7.167827 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830322 4.165822 0.000000 34 H 12.014255 5.238750 3.876450 0.000000 35 H 13.357961 6.163870 7.358641 4.263466 0.000000 36 H 8.635851 6.801135 5.435130 4.512533 5.832779 37 H 6.601872 10.683929 7.201702 6.999929 10.110634 38 H 4.578028 12.488279 9.222542 8.875631 11.479537 39 H 2.673873 14.626080 11.561793 11.056303 13.198236 40 H 2.675617 13.320558 11.359745 10.323201 11.138704 41 H 4.594959 10.902160 8.938091 7.912130 9.009910 42 H 10.879798 4.589836 3.830850 4.538330 6.140698 43 H 10.673401 5.132858 2.757833 4.520976 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610172 2.214329 0.000000 39 H 8.328863 4.661464 2.450466 0.000000 40 H 6.550756 6.335734 4.962030 4.307555 0.000000 41 H 4.118719 4.806710 4.304431 4.960357 2.477848 42 H 2.674339 7.055747 8.462832 10.374491 8.879916 43 H 3.312453 6.014281 7.645649 9.756662 9.027408 41 42 43 41 H 0.000000 42 H 6.516962 0.000000 43 H 6.661064 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149173 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6051640943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000036 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2908 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2843 2598. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 3 cycles NFock= 3 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 -0.000000484 -0.000000044 0.000000040 2 9 -0.000001417 0.000000961 0.000000557 3 9 0.000000142 -0.000000150 -0.000000115 4 8 -0.000000990 -0.000000092 -0.000000218 5 1 -0.000000950 0.000000228 -0.000000009 6 7 -0.000001733 -0.000000607 -0.000000726 7 7 -0.000000907 -0.000000501 -0.000000716 8 7 -0.000000954 -0.000000647 -0.000000617 9 7 0.000000475 -0.000000219 0.000000184 10 7 0.000002654 0.000000210 0.000000671 11 6 -0.000001383 -0.000000598 -0.000000757 12 6 -0.000001442 -0.000000651 -0.000000825 13 6 -0.000000516 -0.000000490 -0.000000492 14 6 -0.000000585 -0.000000153 -0.000000024 15 6 -0.000000460 0.000000178 0.000000119 16 6 -0.000000926 0.000000467 0.000000258 17 6 -0.000001078 0.000000483 0.000000412 18 6 -0.000000797 0.000000385 0.000000289 19 6 -0.000000022 0.000001458 0.000000490 20 6 0.000000068 -0.000000191 0.000000336 21 6 -0.000000085 -0.000000131 0.000000057 22 6 0.000000082 0.000000074 -0.000000166 23 6 0.000000008 0.000000078 -0.000000110 24 6 0.000000494 0.000000116 -0.000000009 25 6 0.000000961 0.000000003 0.000000178 26 6 0.000000979 0.000000084 0.000000099 27 6 0.000001414 0.000000040 0.000000302 28 6 0.000001828 0.000000171 0.000000437 29 6 0.000001833 0.000000140 0.000000382 30 6 0.000001385 0.000000023 0.000000332 31 6 0.000002311 0.000000140 0.000000493 32 1 -0.000001487 -0.000000603 -0.000000772 33 1 -0.000001563 -0.000000564 -0.000000784 34 1 -0.000001286 0.000000474 0.000000175 35 1 -0.000000634 0.000001034 0.000000668 36 1 0.000000316 -0.000000181 -0.000000051 37 1 -0.000000086 0.000000078 -0.000000069 38 1 0.000000610 0.000000050 0.000000137 39 1 0.000001401 0.000000080 0.000000331 40 1 0.000002169 0.000000144 0.000000511 41 1 0.000001370 0.000000082 0.000000328 42 1 -0.000000179 -0.000000631 -0.000000576 43 1 -0.000000533 -0.000000730 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002654 RMS 0.000000764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000664 RMS 0.000000079 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 55 DE= 6.82D-12 DEPred=-1.31D-12 R=-5.19D+00 Trust test=-5.19D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00051 0.00300 0.00493 0.00612 0.01015 Eigenvalues --- 0.01139 0.01480 0.01522 0.01702 0.01780 Eigenvalues --- 0.01788 0.01825 0.01882 0.02051 0.02064 Eigenvalues --- 0.02085 0.02093 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02182 0.02201 0.02212 0.02235 Eigenvalues --- 0.02303 0.02390 0.02412 0.02471 0.02498 Eigenvalues --- 0.02524 0.04083 0.04606 0.04833 0.05053 Eigenvalues --- 0.05474 0.06239 0.06650 0.07041 0.07344 Eigenvalues --- 0.07493 0.08462 0.09358 0.11627 0.12694 Eigenvalues --- 0.14692 0.15639 0.15809 0.15919 0.15963 Eigenvalues --- 0.15998 0.16006 0.16012 0.16025 0.16083 Eigenvalues --- 0.16189 0.16335 0.18617 0.20781 0.22014 Eigenvalues --- 0.22454 0.22974 0.23092 0.23493 0.23766 Eigenvalues --- 0.23918 0.24128 0.24249 0.24721 0.25025 Eigenvalues --- 0.25121 0.25252 0.25463 0.25801 0.26285 Eigenvalues --- 0.27421 0.28357 0.31539 0.33299 0.34314 Eigenvalues --- 0.34387 0.34754 0.34985 0.35237 0.35323 Eigenvalues --- 0.35355 0.35386 0.35442 0.35567 0.35790 Eigenvalues --- 0.35847 0.35973 0.36298 0.36735 0.39755 Eigenvalues --- 0.39865 0.40649 0.41194 0.41741 0.42390 Eigenvalues --- 0.43005 0.43736 0.44805 0.45538 0.45686 Eigenvalues --- 0.46546 0.46628 0.46731 0.47393 0.48521 Eigenvalues --- 0.49178 0.49948 0.51418 0.51805 0.52192 Eigenvalues --- 0.53423 0.53978 0.54269 0.55725 0.57402 Eigenvalues --- 0.59739 0.66156 1.26400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.98251669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.15917 0.84083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 -0.00000 0.00000 3.34947 R2 3.18045 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 -0.00000 0.00000 0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 -0.00000 0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 0.00000 -0.00000 2.49639 R9 2.55576 0.00000 0.00000 -0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R12 2.72478 0.00000 -0.00000 0.00000 -0.00000 2.72478 R13 2.53764 -0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 -0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 0.00000 -0.00000 0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 -0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 -0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 -0.00000 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1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 -0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 -0.00000 -0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 0.00000 -0.00000 0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 -0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 -0.00000 0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 -0.00000 0.00000 1.87873 A17 1.90752 -0.00000 -0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 0.00000 -0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 0.00000 -0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 -0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.106510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190273 5.354458 7.722090 2 9 0 -0.344005 7.429790 1.434601 3 9 0 2.934381 10.161150 4.812045 4 8 0 2.704692 5.928748 5.037164 5 1 0 1.758403 5.737547 4.980419 6 7 0 5.193133 6.071988 1.651752 7 7 0 4.919351 8.139128 2.531011 8 7 0 4.746130 7.191223 3.480003 9 7 0 1.870565 7.727011 8.747128 10 7 0 -0.083967 9.144910 15.957700 11 6 0 5.185173 7.417337 1.457169 12 6 0 4.908816 5.969096 2.937718 13 6 0 4.398252 7.547534 4.833175 14 6 0 2.893235 7.321127 5.129240 15 6 0 2.002714 8.103249 4.109086 16 6 0 1.188290 7.402126 3.213855 17 6 0 0.434969 8.117599 2.294460 18 6 0 0.419859 9.513686 2.277644 19 6 0 1.253698 10.206750 3.140472 20 6 0 2.035006 9.495764 4.012567 21 6 0 2.540023 7.843624 6.467130 22 6 0 2.190738 7.122122 7.591760 23 6 0 1.766265 5.502504 9.344086 24 6 0 1.638428 6.849374 9.728966 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088875 6.426557 12.139420 27 6 0 0.740201 6.891740 13.397822 28 6 0 0.569743 8.267099 13.607349 29 6 0 0.752302 9.169069 12.548985 30 6 0 1.100381 8.693410 11.295569 31 6 0 0.209354 8.751035 14.903698 32 1 0 5.387090 7.879746 0.500211 33 1 0 4.812951 5.058636 3.511155 34 1 0 1.162586 6.319533 3.176734 35 1 0 -0.287897 10.011842 1.614653 36 1 0 2.549577 8.921497 6.592727 37 1 0 1.620469 4.619413 9.951616 38 1 0 1.220969 5.359269 12.000096 39 1 0 0.600873 6.196381 14.218093 40 1 0 0.620283 10.232785 12.714069 41 1 0 1.242772 9.382996 10.471282 42 1 0 4.653376 8.595537 4.974124 43 1 0 4.975031 6.932531 5.528056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089576 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801790 4.456078 4.580343 0.967078 0.000000 6 N 6.810362 5.705321 5.640094 4.204030 4.794710 7 N 6.492270 5.422932 3.637554 4.008903 4.664632 8 N 5.282179 5.490907 3.725216 2.861130 3.645674 9 N 2.604213 7.646288 4.747802 4.206347 4.261296 10 N 9.346923 14.626334 11.591755 11.720854 11.640668 11 C 7.243903 5.529239 4.883622 4.602722 5.194010 12 C 5.537009 5.655539 4.998482 3.044251 3.761827 13 C 4.246243 5.835510 2.995723 2.351643 3.204144 14 C 3.329387 4.913440 2.857978 1.408100 1.953898 15 C 4.543659 3.621257 2.365822 2.466284 2.532875 16 C 5.051842 2.348283 3.635280 2.791913 2.493312 17 C 6.338392 1.348791 4.094069 4.179131 3.824984 18 C 7.076407 2.374202 3.628390 5.068254 4.832797 19 C 6.738927 3.629622 2.370850 4.899401 4.859414 20 C 5.561932 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815086 2.875022 2.395552 2.693845 22 C 1.772462 6.665597 4.185154 2.866052 2.987150 23 C 1.683024 8.409971 6.603551 4.428533 4.369999 24 C 2.562588 8.547713 6.068234 4.898722 4.878447 25 C 3.992440 9.774583 7.074983 6.358556 6.314357 26 C 4.677101 10.846786 8.428731 7.300734 7.223178 27 C 6.056391 12.024294 9.445583 8.642174 8.556960 28 C 6.763569 12.235678 9.302490 9.136409 9.068377 29 C 6.318064 11.302943 8.099750 8.410646 8.370829 30 C 5.010611 10.045978 6.895934 7.027432 7.003659 31 C 8.187568 13.545053 10.547780 10.561274 10.485806 32 H 8.291698 5.824173 5.460082 5.620106 6.150500 33 H 4.969701 6.043893 5.590795 2.744185 3.456865 34 H 4.758968 2.556856 4.535584 2.447857 1.986702 35 H 8.070524 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099530 2.203553 3.376445 3.655547 37 H 2.415730 9.181335 7.671533 5.200167 5.097258 38 H 4.386446 10.879608 8.812600 7.142000 7.050375 39 H 6.740406 12.877568 10.470836 9.422693 9.321213 40 H 7.154216 11.662462 8.234207 9.044577 9.017307 41 H 4.968393 9.380536 5.957686 6.602929 6.610956 42 H 4.911495 6.233860 2.330742 3.303499 4.068048 43 H 3.880590 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007679 6.935781 6.024828 0.000000 10 N 15.554767 14.363870 13.521821 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014115 15.524617 12 C 1.321034 2.207841 1.346899 6.787524 14.301525 13 C 3.595904 2.433411 1.441892 4.662665 12.099460 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655154 12.075966 16 C 4.499801 3.863971 3.574009 5.584637 12.925228 17 C 5.218977 4.490668 4.566157 6.621965 13.711630 18 C 5.917869 4.711585 5.055306 6.866657 13.694296 19 C 5.901838 4.252472 4.626636 6.161511 12.930513 20 C 5.222017 3.514956 3.597878 5.056837 12.136694 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738016 5.838734 4.841627 1.342862 8.902522 23 C 8.440364 7.956867 6.791086 2.305574 7.773697 24 C 8.858986 8.014891 6.987432 1.337213 6.858080 25 C 10.281729 9.325375 8.352168 2.437193 5.387105 26 C 11.267734 10.484607 9.431105 3.716162 4.831590 27 C 12.588517 11.709349 10.700481 4.858431 3.508419 28 C 13.005020 11.900451 11.007400 5.060195 2.592689 29 C 12.168097 10.898849 10.104899 4.217127 3.509881 30 C 10.799337 9.576494 8.753921 2.832253 4.831356 31 C 14.409352 13.252996 12.390164 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445882 33 H 2.151464 3.234414 2.133861 6.572159 13.985489 34 H 4.316499 4.223881 3.700487 5.788914 13.148754 35 H 6.750224 5.609118 6.064392 7.794333 14.370670 36 H 6.286599 4.767124 4.184225 2.555249 9.730786 37 H 9.152139 8.850785 7.633200 3.342231 7.710919 38 H 11.107397 10.538938 9.400787 4.075534 5.629970 39 H 13.379733 12.609973 11.553331 5.821203 3.491284 40 H 12.672729 11.249892 10.561330 4.855793 3.492933 41 H 10.215294 8.838119 8.121291 2.471662 5.649576 42 H 4.206875 2.499572 2.052584 4.768011 11.974270 43 H 3.976661 3.231294 2.076979 4.542173 11.801083 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270065 1.550480 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365920 3.996516 3.598222 2.565561 1.398677 17 C 4.873998 5.004513 4.741061 3.835808 2.398103 18 C 5.270301 5.757652 5.120948 4.365376 2.801596 19 C 5.105960 5.599885 4.452516 3.869122 2.433917 20 C 4.557792 4.674556 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832789 5.511581 3.558635 2.568484 3.623118 23 C 8.806758 7.150866 5.608727 4.726772 5.850215 24 C 9.018015 7.588898 5.663287 4.791092 5.769572 25 C 10.383194 9.013999 6.984054 6.162054 7.047041 26 C 11.483544 9.973592 8.098751 7.293737 8.254252 27 C 12.751989 11.297894 9.336197 8.555079 9.452106 28 C 13.025021 11.745186 9.600072 8.841482 9.607146 29 C 12.072585 10.949562 8.686544 7.940473 8.598338 30 C 10.728840 9.580174 7.345170 6.566666 7.266914 31 C 14.399537 13.153281 10.973182 10.236596 10.961726 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510353 3.770169 3.836837 2.794748 2.180994 35 H 6.058940 6.715663 6.196103 5.450860 3.887393 36 H 5.965133 5.257544 2.898516 2.195695 2.671528 37 H 9.627623 7.863182 6.518313 5.672257 6.813104 38 H 11.450060 9.802999 8.139311 7.338530 8.390983 39 H 13.614247 12.077123 10.213833 9.440722 10.382357 40 H 12.469273 11.495547 9.142872 8.436451 8.971721 41 H 10.032974 9.047053 6.716712 5.959257 6.533973 42 H 3.746991 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550479 4.681612 4.983572 4.278510 3.001581 22 C 4.499929 5.668782 6.090601 5.496084 4.297564 23 C 6.443784 7.635987 8.236321 7.802402 6.666592 24 C 6.553993 7.637315 8.006601 7.404609 6.311725 25 C 7.861124 8.855490 9.106011 8.442831 7.428722 26 C 8.979273 10.010517 10.355316 9.762074 8.738475 27 C 10.206589 11.174996 11.429592 10.791950 9.825502 28 C 10.447751 11.314680 11.399064 10.667031 9.783479 29 C 9.510880 10.313175 10.282496 9.478834 8.638432 30 C 8.184696 9.044020 9.080690 8.295740 7.386435 31 C 11.808061 12.627155 12.650818 11.898876 11.068170 32 H 5.022141 5.272513 5.522898 5.428706 5.117091 33 H 4.326488 5.477620 6.377168 6.269670 5.258944 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848332 3.905027 2.692915 37 H 7.302581 8.501456 9.180698 8.817286 7.695645 38 H 9.020663 10.120551 10.603161 10.099112 9.031826 39 H 11.085673 12.078561 12.394015 11.799276 10.821065 40 H 9.929216 10.633749 10.463089 9.594563 8.846513 41 H 7.523102 8.313494 8.235894 7.376954 6.508099 42 H 4.065661 5.020357 5.102614 4.185224 2.931017 43 H 4.462674 5.698482 6.162559 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024017 4.730658 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419168 6.334501 5.220159 4.265429 2.794416 29 C 6.476242 5.552763 4.974254 3.757488 2.422286 30 C 5.109650 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748786 6.624667 5.695298 4.224309 32 H 6.611446 7.815416 9.847628 10.014192 11.360385 33 H 4.654046 5.271177 6.595635 7.207323 8.651508 34 H 3.879032 4.603662 6.250455 6.590819 7.961115 35 H 6.020369 7.086602 9.181386 8.919305 9.958125 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835572 3.486786 1.081757 2.241121 2.944460 38 H 6.206902 4.845774 2.715189 2.748221 2.168154 39 H 8.157888 6.876987 5.059204 4.653513 3.405155 40 H 6.958286 6.195208 5.919935 4.625466 3.406385 41 H 4.481713 3.781777 4.074658 2.669610 2.150343 42 H 2.694569 3.884270 6.082666 5.894702 7.090498 43 H 2.764275 3.470894 5.186834 5.365396 6.680053 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492301 13.744748 13.969751 12.973688 11.643782 33 H 9.496678 10.848675 11.411931 10.726924 9.359052 34 H 8.963628 10.245802 10.627427 9.804452 8.458998 35 H 11.203593 12.232543 12.149257 11.015985 9.868420 36 H 6.254933 7.328238 7.317985 6.226436 4.926349 37 H 2.887014 4.220744 5.270106 5.310312 4.321360 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876025 3.396044 2.145502 1.084091 42 H 8.291659 9.443227 9.555967 8.539662 7.252173 43 H 7.685594 8.936927 9.298528 8.492761 7.167832 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830314 4.165822 0.000000 34 H 12.014264 5.238747 3.876450 0.000000 35 H 13.357980 6.163869 7.358642 4.263467 0.000000 36 H 8.635853 6.801137 5.435130 4.512534 5.832781 37 H 6.601868 10.683925 7.201694 6.999935 10.110643 38 H 4.578028 12.488263 9.222518 8.875654 11.479571 39 H 2.673873 14.626068 11.561772 11.056324 13.198271 40 H 2.675617 13.320569 11.359749 10.323197 11.138701 41 H 4.594959 10.902173 8.938100 7.912121 9.009899 42 H 10.879795 4.589836 3.830850 4.538328 6.140696 43 H 10.673392 5.132858 2.757832 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610167 2.214330 0.000000 39 H 8.328860 4.661462 2.450466 0.000000 40 H 6.550762 6.335730 4.962030 4.307555 0.000000 41 H 4.118727 4.806707 4.304431 4.960357 2.477848 42 H 2.674340 7.055743 8.462808 10.374473 8.879930 43 H 3.312452 6.014274 7.645616 9.756635 9.027419 41 42 43 41 H 0.000000 42 H 6.516981 0.000000 43 H 6.661082 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149175 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050537055 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000031 0.000017 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2843 2598. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000422 -0.000000054 -0.000000203 2 9 -0.000001365 0.000001021 0.000000636 3 9 0.000000268 -0.000000087 -0.000000032 4 8 -0.000000934 -0.000000059 -0.000000214 5 1 -0.000001019 0.000000206 0.000000009 6 7 -0.000001715 -0.000000654 -0.000000875 7 7 -0.000000926 -0.000000660 -0.000000581 8 7 -0.000000956 -0.000000538 -0.000000696 9 7 0.000000518 0.000000025 -0.000000066 10 7 0.000002677 0.000000181 0.000000593 11 6 -0.000001391 -0.000000534 -0.000000752 12 6 -0.000001455 -0.000000527 -0.000000669 13 6 -0.000000509 -0.000000562 -0.000000601 14 6 -0.000000470 -0.000000073 -0.000000169 15 6 -0.000000574 0.000000141 0.000000041 16 6 -0.000000982 0.000000503 0.000000208 17 6 -0.000000945 0.000000786 0.000000471 18 6 -0.000000539 0.000000761 0.000000575 19 6 -0.000000232 0.000000277 0.000000293 20 6 -0.000000218 0.000000225 0.000000074 21 6 -0.000000040 -0.000000108 -0.000000109 22 6 0.000000012 0.000000002 0.000000058 23 6 -0.000000006 -0.000000073 0.000000023 24 6 0.000000483 0.000000038 0.000000097 25 6 0.000000935 0.000000067 0.000000230 26 6 0.000000925 0.000000014 0.000000285 27 6 0.000001378 0.000000111 0.000000319 28 6 0.000001846 0.000000101 0.000000398 29 6 0.000001844 0.000000110 0.000000447 30 6 0.000001395 0.000000148 0.000000316 31 6 0.000002281 0.000000183 0.000000591 32 1 -0.000001486 -0.000000610 -0.000000793 33 1 -0.000001562 -0.000000608 -0.000000780 34 1 -0.000001278 0.000000480 0.000000185 35 1 -0.000000588 0.000000962 0.000000746 36 1 0.000000306 -0.000000096 -0.000000028 37 1 -0.000000122 -0.000000048 0.000000024 38 1 0.000000594 -0.000000006 0.000000101 39 1 0.000001375 0.000000084 0.000000300 40 1 0.000002202 0.000000155 0.000000512 41 1 0.000001410 0.000000084 0.000000309 42 1 -0.000000186 -0.000000629 -0.000000554 43 1 -0.000000529 -0.000000736 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002677 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000031 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 56 DE= 6.87D-11 DEPred=-1.11D-11 R=-6.21D+00 Trust test=-6.21D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00030 0.00355 0.00492 0.00675 0.01026 Eigenvalues --- 0.01154 0.01483 0.01528 0.01702 0.01787 Eigenvalues --- 0.01818 0.01844 0.01880 0.02050 0.02065 Eigenvalues --- 0.02082 0.02104 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02178 0.02201 0.02210 0.02221 Eigenvalues --- 0.02306 0.02393 0.02415 0.02474 0.02501 Eigenvalues --- 0.02524 0.04081 0.04619 0.04839 0.05097 Eigenvalues --- 0.05484 0.06319 0.06656 0.07258 0.07358 Eigenvalues --- 0.07488 0.08462 0.09375 0.11482 0.12730 Eigenvalues --- 0.14816 0.15658 0.15835 0.15927 0.15978 Eigenvalues --- 0.15998 0.16006 0.16013 0.16026 0.16085 Eigenvalues --- 0.16184 0.16373 0.18725 0.21032 0.22018 Eigenvalues --- 0.22458 0.22983 0.23113 0.23477 0.23766 Eigenvalues --- 0.23912 0.24131 0.24250 0.24725 0.25017 Eigenvalues --- 0.25124 0.25252 0.25462 0.25798 0.26256 Eigenvalues --- 0.27448 0.28371 0.31571 0.33353 0.34318 Eigenvalues --- 0.34380 0.34755 0.34985 0.35239 0.35323 Eigenvalues --- 0.35357 0.35394 0.35442 0.35567 0.35778 Eigenvalues --- 0.35845 0.35988 0.36247 0.36717 0.39754 Eigenvalues --- 0.39918 0.40543 0.41228 0.41721 0.42388 Eigenvalues --- 0.43000 0.43645 0.44786 0.45529 0.45697 Eigenvalues --- 0.46533 0.46578 0.46752 0.47397 0.48528 Eigenvalues --- 0.49228 0.50124 0.51446 0.51866 0.52181 Eigenvalues --- 0.53411 0.54009 0.54294 0.55696 0.57418 Eigenvalues --- 0.59760 0.66142 1.26379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.55886029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49728 0.50272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 -0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 -0.00000 0.00000 0.00000 2.59848 R5 1.82751 0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 -0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 -0.00000 0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 0.00000 2.04758 R27 2.63857 -0.00000 -0.00000 0.00000 0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 0.00000 0.00000 2.61855 R29 2.06027 -0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 0.00000 0.00000 2.58864 R31 2.60985 0.00000 0.00000 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1.78568 0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 -0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 -0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 -0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 -0.00000 -0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 -0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 -0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 -0.00000 0.00000 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0.00000 2.10963 A60 2.06866 0.00000 -0.00000 -0.00000 -0.00000 2.06866 A61 2.08931 0.00000 0.00000 -0.00000 0.00000 2.08931 A62 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A63 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09720 0.00000 -0.00000 0.00000 -0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 -0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 0.00000 0.00000 -0.00000 0.00000 2.08834 A68 2.09447 -0.00000 -0.00000 0.00000 -0.00000 2.09447 A69 2.10037 -0.00000 -0.00000 0.00000 -0.00000 2.10037 A70 2.10608 -0.00000 0.00000 -0.00000 0.00000 2.10608 A71 2.07967 -0.00000 -0.00000 0.00000 -0.00000 2.07967 A72 2.09744 0.00000 -0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 0.00000 -0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 -0.00000 0.00000 -0.00681 D2 3.08056 0.00000 0.00000 0.00000 0.00000 3.08056 D3 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D4 3.13672 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0.06789 D59 3.13898 0.00000 -0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 0.00000 -0.00000 -0.05195 D61 0.05231 0.00000 -0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D63 -3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 0.00000 0.00000 -0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 -0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 -0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 0.00000 0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 0.00000 -0.00000 3.05220 D69 3.06469 0.00000 -0.00000 0.00000 0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12300 0.00000 0.00000 0.00000 0.00000 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 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-0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14067 0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 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=-5.252973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190281 5.354457 7.722092 2 9 0 -0.344011 7.429782 1.434610 3 9 0 2.934380 10.161150 4.812044 4 8 0 2.704699 5.928747 5.037165 5 1 0 1.758411 5.737544 4.980421 6 7 0 5.193133 6.071992 1.651748 7 7 0 4.919349 8.139132 2.531007 8 7 0 4.746131 7.191227 3.480000 9 7 0 1.870568 7.727011 8.747128 10 7 0 -0.083974 9.144913 15.957696 11 6 0 5.185170 7.417342 1.457165 12 6 0 4.908818 5.969100 2.937715 13 6 0 4.398255 7.547537 4.833173 14 6 0 2.893240 7.321126 5.129241 15 6 0 2.002714 8.103246 4.109088 16 6 0 1.188289 7.402122 3.213859 17 6 0 0.434965 8.117593 2.294466 18 6 0 0.419853 9.513681 2.277650 19 6 0 1.253692 10.206746 3.140476 20 6 0 2.035004 9.495762 4.012568 21 6 0 2.540028 7.843624 6.467131 22 6 0 2.190744 7.122121 7.591761 23 6 0 1.766270 5.502503 9.344087 24 6 0 1.638431 6.849374 9.728966 25 6 0 1.271642 7.319079 11.074098 26 6 0 1.088857 6.426556 12.139415 27 6 0 0.740180 6.891739 13.397816 28 6 0 0.569739 8.267100 13.607347 29 6 0 0.752318 9.169071 12.548988 30 6 0 1.100399 8.693412 11.295572 31 6 0 0.209349 8.751036 14.903695 32 1 0 5.387083 7.879751 0.500207 33 1 0 4.812956 5.058640 3.511152 34 1 0 1.162587 6.319529 3.176739 35 1 0 -0.287906 10.011835 1.614660 36 1 0 2.549580 8.921496 6.592727 37 1 0 1.620476 4.619412 9.951617 38 1 0 1.220935 5.359267 12.000089 39 1 0 0.600837 6.196380 14.218084 40 1 0 0.620312 10.232789 12.714074 41 1 0 1.242804 9.382998 10.471288 42 1 0 4.653377 8.595540 4.974122 43 1 0 4.975037 6.932535 5.528053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089572 0.000000 3 F 5.668011 5.441991 0.000000 4 O 2.793432 4.952388 4.244604 0.000000 5 H 2.801790 4.456077 4.580343 0.967078 0.000000 6 N 6.810364 5.705322 5.640093 4.204031 4.794709 7 N 6.492271 5.422934 3.637552 4.008903 4.664631 8 N 5.282181 5.490908 3.725215 2.861130 3.645673 9 N 2.604213 7.646282 4.747801 4.206347 4.261296 10 N 9.346923 14.626323 11.591754 11.720854 11.640667 11 C 7.243905 5.529241 4.883620 4.602722 5.194009 12 C 5.537012 5.655540 4.998480 3.044251 3.761826 13 C 4.246245 5.835511 2.995722 2.351643 3.204143 14 C 3.329387 4.913440 2.857978 1.408100 1.953898 15 C 4.543657 3.621257 2.365822 2.466284 2.532874 16 C 5.051839 2.348283 3.635280 2.791913 2.493310 17 C 6.338389 1.348792 4.094069 4.179131 3.824983 18 C 7.076404 2.374202 3.628390 5.068254 4.832796 19 C 6.738925 3.629622 2.370850 4.899401 4.859414 20 C 5.561931 4.071099 1.375056 3.771192 3.890687 21 C 2.809484 5.815084 2.875022 2.395552 2.693845 22 C 1.772462 6.665594 4.185154 2.866052 2.987150 23 C 1.683024 8.409965 6.603550 4.428533 4.369998 24 C 2.562588 8.547707 6.068234 4.898721 4.878446 25 C 3.992440 9.774575 7.074983 6.358555 6.314356 26 C 4.677101 10.846770 8.428732 7.300734 7.223174 27 C 6.056391 12.024278 9.445583 8.642174 8.556957 28 C 6.763569 12.235668 9.302489 9.136408 9.068376 29 C 6.318064 11.302940 8.099747 8.410646 8.370830 30 C 5.010611 10.045977 6.895932 7.027432 7.003661 31 C 8.187568 13.545043 10.547779 10.561274 10.485805 32 H 8.291699 5.824176 5.460080 5.620106 6.150499 33 H 4.969703 6.043893 5.590794 2.744185 3.456864 34 H 4.758965 2.556856 4.535584 2.447858 1.986701 35 H 8.070520 2.588930 4.541881 6.110715 5.812514 36 H 3.758767 6.099529 2.203552 3.376445 3.655548 37 H 2.415730 9.181329 7.671532 5.200166 5.097257 38 H 4.386446 10.879588 8.812602 7.142000 7.050369 39 H 6.740407 12.877548 10.470836 9.422692 9.321209 40 H 7.154216 11.662464 8.234204 9.044577 9.017310 41 H 4.968393 9.380543 5.957683 6.602929 6.610961 42 H 4.911497 6.233861 2.330741 3.303499 4.068048 43 H 3.880593 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007680 6.935782 6.024830 0.000000 10 N 15.554769 14.363872 13.521824 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014115 15.524618 12 C 1.321034 2.207841 1.346898 6.787526 14.301527 13 C 3.595904 2.433411 1.441892 4.662666 12.099463 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655152 12.075962 16 C 4.499801 3.863972 3.574010 5.584633 12.925222 17 C 5.218978 4.490670 4.566158 6.621961 13.711621 18 C 5.917869 4.711586 5.055306 6.866652 13.694287 19 C 5.901838 4.252472 4.626637 6.161508 12.930506 20 C 5.222016 3.514955 3.597877 5.056835 12.136690 21 C 5.776293 4.608857 3.770340 2.379110 9.932249 22 C 6.738016 5.838735 4.841628 1.342862 8.902522 23 C 8.440366 7.956869 6.791088 2.305574 7.773698 24 C 8.858988 8.014892 6.987434 1.337213 6.858080 25 C 10.281731 9.325376 8.352170 2.437192 5.387105 26 C 11.267740 10.484612 9.431111 3.716163 4.831590 27 C 12.588522 11.709354 10.700487 4.858431 3.508419 28 C 13.005022 11.900453 11.007403 5.060195 2.592689 29 C 12.168096 10.898846 10.104897 4.217126 3.509881 30 C 10.799336 9.576492 8.753918 2.832253 4.831356 31 C 14.409354 13.252997 12.390166 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572161 13.985493 34 H 4.316500 4.223883 3.700489 5.788910 13.148748 35 H 6.750224 5.609119 6.064392 7.794327 14.370659 36 H 6.286598 4.767123 4.184225 2.555249 9.730785 37 H 9.152141 8.850787 7.633202 3.342231 7.710920 38 H 11.107407 10.538947 9.400798 4.075535 5.629970 39 H 13.379741 12.609980 11.553339 5.821203 3.491284 40 H 12.672725 11.249887 10.561326 4.855792 3.492933 41 H 10.215289 8.838113 8.121285 2.471661 5.649576 42 H 4.206875 2.499571 2.052584 4.768013 11.974273 43 H 3.976661 3.231294 2.076979 4.542177 11.801088 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563538 1.563796 0.000000 16 C 4.365921 3.996517 3.598223 2.565561 1.398677 17 C 4.874000 5.004513 4.741062 3.835807 2.398102 18 C 5.270302 5.757652 5.120948 4.365376 2.801596 19 C 5.105960 5.599885 4.452516 3.869122 2.433918 20 C 4.557791 4.674555 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432381 22 C 6.832789 5.511582 3.558636 2.568484 3.623116 23 C 8.806759 7.150869 5.608729 4.726772 5.850212 24 C 9.018017 7.588900 5.663289 4.791092 5.769569 25 C 10.383195 9.014002 6.984056 6.162054 7.047038 26 C 11.483549 9.973599 8.098759 7.293737 8.254246 27 C 12.751994 11.297900 9.336204 8.555079 9.452101 28 C 13.025022 11.745189 9.600074 8.841482 9.607143 29 C 12.072583 10.949561 8.686543 7.940472 8.598336 30 C 10.728837 9.580173 7.345167 6.566665 7.266913 31 C 14.399538 13.153284 10.973184 10.236595 10.961722 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510355 3.770170 3.836838 2.794748 2.180994 35 H 6.058940 6.715663 6.196104 5.450860 3.887393 36 H 5.965132 5.257543 2.898516 2.195695 2.671527 37 H 9.627625 7.863185 6.518315 5.672257 6.813101 38 H 11.450068 9.803010 8.139322 7.338531 8.390977 39 H 13.614254 12.077131 10.213842 9.440722 10.382351 40 H 12.469268 11.495544 9.142868 8.436449 8.971721 41 H 10.032968 9.047049 6.716705 5.959255 6.533974 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806347 2.398043 1.385675 0.000000 20 C 2.395452 2.722379 2.370438 1.369852 0.000000 21 C 3.550478 4.681611 4.983571 4.278509 3.001581 22 C 4.499926 5.668779 6.090598 5.496082 4.297563 23 C 6.443780 7.635982 8.236316 7.802399 6.666590 24 C 6.553989 7.637309 8.006595 7.404605 6.311722 25 C 7.861119 8.855483 9.106004 8.442826 7.428719 26 C 8.979263 10.010505 10.355304 9.762066 8.738470 27 C 10.206580 11.174983 11.429579 10.791941 9.825497 28 C 10.447745 11.314671 11.399055 10.667025 9.783475 29 C 9.510878 10.313173 10.282493 9.478831 8.638430 30 C 8.184695 9.044019 9.080688 8.295738 7.386433 31 C 11.808055 12.627146 12.650809 11.898869 11.068165 32 H 5.022143 5.272515 5.522899 5.428706 5.117090 33 H 4.326488 5.477620 6.377168 6.269670 5.258943 34 H 1.083534 2.130933 3.400386 3.888454 3.398261 35 H 3.398116 2.138418 1.090246 2.177758 3.378196 36 H 3.946943 4.857253 4.848331 3.905027 2.692915 37 H 7.302577 8.501450 9.180693 8.817283 7.695643 38 H 9.020651 10.120534 10.603145 10.099102 9.031820 39 H 11.085661 12.078544 12.393999 11.799266 10.821059 40 H 9.929217 10.633750 10.463089 9.594562 8.846511 41 H 7.523105 8.313499 8.235898 7.376956 6.508099 42 H 4.065662 5.020358 5.102614 4.185224 2.931017 43 H 4.462675 5.698482 6.162559 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024018 4.730658 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419168 6.334501 5.220160 4.265430 2.794416 29 C 6.476241 5.552762 4.974255 3.757488 2.422286 30 C 5.109649 4.168455 3.799155 2.478752 1.402557 31 C 8.799494 7.748785 6.624668 5.695298 4.224309 32 H 6.611445 7.815416 9.847629 10.014193 11.360386 33 H 4.654047 5.271179 6.595638 7.207326 8.651511 34 H 3.879032 4.603659 6.250451 6.590815 7.961109 35 H 6.020367 7.086599 9.181380 8.919299 9.958117 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835572 3.486786 1.081757 2.241121 2.944461 38 H 6.206904 4.845775 2.715189 2.748221 2.168154 39 H 8.157889 6.876988 5.059205 4.653513 3.405155 40 H 6.958284 6.195207 5.919935 4.625466 3.406385 41 H 4.481711 3.781776 4.074658 2.669610 2.150343 42 H 2.694569 3.884271 6.082669 5.894704 7.090500 43 H 2.764276 3.470897 5.186838 5.365401 6.680058 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492306 13.744752 13.969751 12.973685 11.643780 33 H 9.496686 10.848682 11.411935 10.726924 9.359051 34 H 8.963618 10.245793 10.627421 9.804451 8.458997 35 H 11.203579 12.232527 12.149247 11.015981 9.868418 36 H 6.254933 7.328239 7.317985 6.226434 4.926347 37 H 2.887014 4.220744 5.270108 5.310313 4.321362 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291666 9.443235 9.555969 8.539660 7.252169 43 H 7.685605 8.936938 9.298533 8.492760 7.167830 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830317 4.165823 0.000000 34 H 12.014258 5.238749 3.876450 0.000000 35 H 13.357969 6.163870 7.358642 4.263466 0.000000 36 H 8.635852 6.801136 5.435129 4.512533 5.832780 37 H 6.601869 10.683927 7.201697 6.999930 10.110638 38 H 4.578028 12.488271 9.222529 8.875641 11.479552 39 H 2.673873 14.626074 11.561782 11.056311 13.198252 40 H 2.675617 13.320564 11.359747 10.323198 11.138701 41 H 4.594959 10.902167 8.938095 7.912125 9.009904 42 H 10.879798 4.589836 3.830850 4.538329 6.140696 43 H 10.673397 5.132858 2.757833 4.520977 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536542 0.000000 38 H 6.610169 2.214329 0.000000 39 H 8.328861 4.661463 2.450466 0.000000 40 H 6.550760 6.335731 4.962030 4.307555 0.000000 41 H 4.118723 4.806708 4.304431 4.960357 2.477848 42 H 2.674339 7.055745 8.462820 10.374483 8.879924 43 H 3.312452 6.014278 7.645633 9.756649 9.027414 41 42 43 41 H 0.000000 42 H 6.516972 0.000000 43 H 6.661074 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149174 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6051695009 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 3.44D-15 for 462. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2613 2508. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3073. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3086 2936. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000425 -0.000000081 -0.000000200 2 9 -0.000001376 0.000001018 0.000000625 3 9 0.000000179 -0.000000157 -0.000000109 4 8 -0.000000907 -0.000000088 -0.000000218 5 1 -0.000001031 0.000000215 0.000000013 6 7 -0.000001728 -0.000000605 -0.000000814 7 7 -0.000000911 -0.000000575 -0.000000667 8 7 -0.000000962 -0.000000567 -0.000000626 9 7 0.000000493 0.000000069 0.000000062 10 7 0.000002669 0.000000193 0.000000624 11 6 -0.000001388 -0.000000593 -0.000000745 12 6 -0.000001431 -0.000000600 -0.000000782 13 6 -0.000000538 -0.000000547 -0.000000562 14 6 -0.000000485 -0.000000086 -0.000000222 15 6 -0.000000589 0.000000273 0.000000012 16 6 -0.000000955 0.000000460 0.000000253 17 6 -0.000000974 0.000000784 0.000000432 18 6 -0.000000493 0.000000892 0.000000616 19 6 -0.000000199 0.000000042 0.000000335 20 6 -0.000000171 0.000000350 0.000000105 21 6 -0.000000006 -0.000000071 -0.000000179 22 6 0.000000012 -0.000000065 0.000000017 23 6 -0.000000021 -0.000000019 0.000000058 24 6 0.000000461 -0.000000043 0.000000177 25 6 0.000000940 0.000000067 0.000000208 26 6 0.000000945 0.000000049 0.000000214 27 6 0.000001392 0.000000079 0.000000311 28 6 0.000001837 0.000000130 0.000000426 29 6 0.000001840 0.000000121 0.000000419 30 6 0.000001394 0.000000084 0.000000314 31 6 0.000002291 0.000000166 0.000000552 32 1 -0.000001487 -0.000000611 -0.000000772 33 1 -0.000001565 -0.000000599 -0.000000771 34 1 -0.000001281 0.000000465 0.000000177 35 1 -0.000000590 0.000000954 0.000000736 36 1 0.000000304 -0.000000061 -0.000000017 37 1 -0.000000115 -0.000000025 0.000000003 38 1 0.000000611 0.000000007 0.000000118 39 1 0.000001395 0.000000083 0.000000318 40 1 0.000002180 0.000000159 0.000000512 41 1 0.000001388 0.000000090 0.000000309 42 1 -0.000000184 -0.000000611 -0.000000555 43 1 -0.000000519 -0.000000749 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000032 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 57 DE= -6.23D-11 DEPred=-5.25D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00342 0.00497 0.00581 0.01018 Eigenvalues --- 0.01126 0.01477 0.01524 0.01700 0.01787 Eigenvalues --- 0.01791 0.01824 0.01882 0.02051 0.02064 Eigenvalues --- 0.02083 0.02096 0.02128 0.02132 0.02169 Eigenvalues --- 0.02173 0.02181 0.02201 0.02212 0.02233 Eigenvalues --- 0.02304 0.02390 0.02415 0.02467 0.02498 Eigenvalues --- 0.02525 0.04096 0.04616 0.04837 0.05082 Eigenvalues --- 0.05480 0.06187 0.06647 0.07125 0.07350 Eigenvalues --- 0.07492 0.08463 0.09347 0.11393 0.12697 Eigenvalues --- 0.14755 0.15628 0.15779 0.15916 0.15965 Eigenvalues --- 0.15997 0.16006 0.16011 0.16026 0.16083 Eigenvalues --- 0.16189 0.16337 0.18677 0.20668 0.22013 Eigenvalues --- 0.22461 0.22956 0.23089 0.23497 0.23768 Eigenvalues --- 0.23901 0.24138 0.24240 0.24706 0.25035 Eigenvalues --- 0.25125 0.25251 0.25467 0.25800 0.26287 Eigenvalues --- 0.27423 0.28362 0.31565 0.33293 0.34259 Eigenvalues --- 0.34386 0.34762 0.34986 0.35236 0.35322 Eigenvalues --- 0.35355 0.35391 0.35441 0.35567 0.35775 Eigenvalues --- 0.35847 0.35972 0.36306 0.36772 0.39749 Eigenvalues --- 0.39849 0.40757 0.41206 0.41735 0.42389 Eigenvalues --- 0.42928 0.43656 0.44788 0.45528 0.45700 Eigenvalues --- 0.46547 0.46593 0.46734 0.47404 0.48507 Eigenvalues --- 0.49113 0.50056 0.51459 0.51968 0.52225 Eigenvalues --- 0.53391 0.54057 0.54261 0.55681 0.57423 Eigenvalues --- 0.59735 0.66142 1.26424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-7.71807776D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.83904 0.16096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18046 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 -0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 -0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 -0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 -0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 -0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 0.00000 0.00000 0.00000 2.04423 R35 2.78023 0.00000 -0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 -0.00000 0.00000 0.00000 2.65045 R38 2.61953 0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 0.00000 -0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 -0.00000 0.00000 0.00000 1.55400 A2 1.90748 -0.00000 -0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 -0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 -0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 -0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 -0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 -0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 -0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 -0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 -0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 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3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.828476D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190280 5.354457 7.722092 2 9 0 -0.344010 7.429784 1.434609 3 9 0 2.934381 10.161150 4.812043 4 8 0 2.704698 5.928747 5.037165 5 1 0 1.758410 5.737544 4.980422 6 7 0 5.193133 6.071993 1.651748 7 7 0 4.919349 8.139132 2.531008 8 7 0 4.746131 7.191226 3.480000 9 7 0 1.870568 7.727010 8.747129 10 7 0 -0.083973 9.144914 15.957696 11 6 0 5.185170 7.417342 1.457166 12 6 0 4.908818 5.969099 2.937714 13 6 0 4.398255 7.547536 4.833173 14 6 0 2.893239 7.321126 5.129241 15 6 0 2.002714 8.103247 4.109088 16 6 0 1.188289 7.402122 3.213859 17 6 0 0.434965 8.117594 2.294466 18 6 0 0.419853 9.513682 2.277650 19 6 0 1.253693 10.206746 3.140475 20 6 0 2.035005 9.495762 4.012568 21 6 0 2.540027 7.843623 6.467131 22 6 0 2.190743 7.122121 7.591761 23 6 0 1.766269 5.502503 9.344087 24 6 0 1.638431 6.849373 9.728966 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088859 6.426556 12.139416 27 6 0 0.740183 6.891740 13.397817 28 6 0 0.569740 8.267100 13.607347 29 6 0 0.752315 9.169071 12.548987 30 6 0 1.100396 8.693412 11.295571 31 6 0 0.209349 8.751037 14.903696 32 1 0 5.387084 7.879752 0.500208 33 1 0 4.812955 5.058640 3.511151 34 1 0 1.162586 6.319529 3.176739 35 1 0 -0.287905 10.011836 1.614660 36 1 0 2.549580 8.921496 6.592727 37 1 0 1.620475 4.619412 9.951617 38 1 0 1.220941 5.359267 12.000091 39 1 0 0.600842 6.196381 14.218086 40 1 0 0.620307 10.232789 12.714072 41 1 0 1.242799 9.382998 10.471286 42 1 0 4.653377 8.595539 4.974122 43 1 0 4.975037 6.932533 5.528053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089573 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801789 4.456078 4.580343 0.967078 0.000000 6 N 6.810364 5.705322 5.640092 4.204031 4.794711 7 N 6.492271 5.422935 3.637551 4.008903 4.664632 8 N 5.282182 5.490908 3.725215 2.861130 3.645674 9 N 2.604213 7.646283 4.747802 4.206347 4.261295 10 N 9.346923 14.626324 11.591755 11.720854 11.640666 11 C 7.243906 5.529241 4.883620 4.602722 5.194010 12 C 5.537012 5.655539 4.998480 3.044251 3.761827 13 C 4.246245 5.835511 2.995722 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543658 3.621257 2.365822 2.466284 2.532875 16 C 5.051840 2.348283 3.635280 2.791913 2.493311 17 C 6.338389 1.348791 4.094069 4.179131 3.824984 18 C 7.076405 2.374202 3.628390 5.068254 4.832797 19 C 6.738925 3.629622 2.370850 4.899400 4.859414 20 C 5.561932 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815084 2.875023 2.395552 2.693845 22 C 1.772462 6.665594 4.185155 2.866052 2.987149 23 C 1.683024 8.409966 6.603552 4.428534 4.369998 24 C 2.562588 8.547708 6.068235 4.898722 4.878446 25 C 3.992440 9.774576 7.074984 6.358556 6.314355 26 C 4.677102 10.846773 8.428733 7.300735 7.223174 27 C 6.056392 12.024280 9.445584 8.642175 8.556956 28 C 6.763569 12.235668 9.302490 9.136409 9.068375 29 C 6.318065 11.302939 8.099748 8.410646 8.370829 30 C 5.010611 10.045976 6.895933 7.027432 7.003659 31 C 8.187568 13.545043 10.547780 10.561274 10.485804 32 H 8.291700 5.824176 5.460079 5.620107 6.150500 33 H 4.969704 6.043893 5.590794 2.744185 3.456865 34 H 4.758965 2.556856 4.535584 2.447857 1.986702 35 H 8.070521 2.588931 4.541881 6.110715 5.812515 36 H 3.758767 6.099529 2.203553 3.376445 3.655547 37 H 2.415730 9.181330 7.671534 5.200167 5.097257 38 H 4.386447 10.879591 8.812603 7.142001 7.050370 39 H 6.740407 12.877550 10.470837 9.422693 9.321209 40 H 7.154216 11.662462 8.234205 9.044577 9.017308 41 H 4.968393 9.380540 5.957684 6.602929 6.610959 42 H 4.911497 6.233861 2.330741 3.303499 4.068048 43 H 3.880593 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007681 6.935782 6.024830 0.000000 10 N 15.554770 14.363871 13.521824 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014115 15.524618 12 C 1.321034 2.207841 1.346899 6.787526 14.301528 13 C 3.595904 2.433411 1.441892 4.662667 12.099463 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655152 12.075962 16 C 4.499801 3.863972 3.574010 5.584633 12.925222 17 C 5.218978 4.490670 4.566158 6.621961 13.711621 18 C 5.917869 4.711586 5.055306 6.866653 13.694287 19 C 5.901837 4.252472 4.626636 6.161508 12.930506 20 C 5.222015 3.514955 3.597877 5.056835 12.136690 21 C 5.776293 4.608857 3.770340 2.379110 9.932249 22 C 6.738017 5.838735 4.841628 1.342862 8.902522 23 C 8.440367 7.956869 6.791088 2.305574 7.773698 24 C 8.858989 8.014893 6.987435 1.337213 6.858080 25 C 10.281731 9.325377 8.352170 2.437193 5.387105 26 C 11.267740 10.484612 9.431111 3.716163 4.831590 27 C 12.588523 11.709354 10.700487 4.858431 3.508419 28 C 13.005023 11.900453 11.007403 5.060195 2.592689 29 C 12.168097 10.898846 10.104898 4.217126 3.509881 30 C 10.799336 9.576492 8.753919 2.832253 4.831356 31 C 14.409355 13.252997 12.390166 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572162 13.985494 34 H 4.316501 4.223883 3.700489 5.788910 13.148748 35 H 6.750224 5.609119 6.064392 7.794328 14.370659 36 H 6.286598 4.767123 4.184225 2.555249 9.730785 37 H 9.152142 8.850788 7.633203 3.342231 7.710921 38 H 11.107407 10.538947 9.400797 4.075535 5.629970 39 H 13.379741 12.609979 11.553339 5.821203 3.491284 40 H 12.672726 11.249887 10.561326 4.855792 3.492933 41 H 10.215290 8.838113 8.121286 2.471661 5.649576 42 H 4.206875 2.499571 2.052584 4.768013 11.974273 43 H 3.976661 3.231294 2.076979 4.542177 11.801088 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563796 0.000000 16 C 4.365921 3.996517 3.598223 2.565561 1.398677 17 C 4.874000 5.004513 4.741062 3.835808 2.398103 18 C 5.270302 5.757651 5.120948 4.365376 2.801596 19 C 5.105959 5.599884 4.452516 3.869121 2.433917 20 C 4.557790 4.674555 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492086 1.479092 2.432381 22 C 6.832790 5.511583 3.558637 2.568484 3.623117 23 C 8.806760 7.150870 5.608730 4.726773 5.850213 24 C 9.018017 7.588901 5.663289 4.791093 5.769570 25 C 10.383196 9.014002 6.984057 6.162054 7.047039 26 C 11.483549 9.973599 8.098758 7.293738 8.254248 27 C 12.751994 11.297900 9.336203 8.555080 9.452102 28 C 13.025022 11.745190 9.600074 8.841482 9.607143 29 C 12.072583 10.949562 8.686543 7.940472 8.598336 30 C 10.728838 9.580174 7.345168 6.566665 7.266912 31 C 14.399538 13.153285 10.973184 10.236595 10.961722 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510356 3.770170 3.836838 2.794748 2.180994 35 H 6.058941 6.715663 6.196104 5.450860 3.887393 36 H 5.965132 5.257544 2.898516 2.195695 2.671527 37 H 9.627626 7.863186 6.518316 5.672258 6.813102 38 H 11.450068 9.803010 8.139321 7.338532 8.390978 39 H 13.614254 12.077131 10.213841 9.440723 10.382352 40 H 12.469269 11.495545 9.142868 8.436449 8.971720 41 H 10.032969 9.047049 6.716706 5.959255 6.533973 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550478 4.681611 4.983571 4.278509 3.001581 22 C 4.499927 5.668779 6.090598 5.496082 4.297563 23 C 6.443781 7.635983 8.236317 7.802399 6.666591 24 C 6.553990 7.637310 8.006596 7.404606 6.311723 25 C 7.861120 8.855484 9.106005 8.442826 7.428720 26 C 8.979265 10.010507 10.355306 9.762067 8.738471 27 C 10.206581 11.174985 11.429581 10.791942 9.825497 28 C 10.447745 11.314672 11.399056 10.667025 9.783476 29 C 9.510877 10.313172 10.282492 9.478831 8.638429 30 C 8.184694 9.044018 9.080687 8.295738 7.386433 31 C 11.808055 12.627147 12.650809 11.898869 11.068166 32 H 5.022143 5.272515 5.522899 5.428705 5.117089 33 H 4.326488 5.477619 6.377167 6.269668 5.258943 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946943 4.857253 4.848331 3.905027 2.692915 37 H 7.302578 8.501452 9.180694 8.817283 7.695644 38 H 9.020653 10.120537 10.603148 10.099104 9.031822 39 H 11.085663 12.078547 12.394001 11.799267 10.821060 40 H 9.929216 10.633748 10.463088 9.594562 8.846511 41 H 7.523104 8.313497 8.235897 7.376955 6.508098 42 H 4.065662 5.020358 5.102615 4.185224 2.931017 43 H 4.462675 5.698482 6.162559 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024018 4.730658 3.021031 2.508202 1.401752 27 C 7.223568 5.988947 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220160 4.265430 2.794416 29 C 6.476241 5.552762 4.974255 3.757488 2.422286 30 C 5.109649 4.168455 3.799155 2.478752 1.402557 31 C 8.799494 7.748785 6.624668 5.695299 4.224309 32 H 6.611445 7.815416 9.847630 10.014193 11.360387 33 H 4.654047 5.271179 6.595639 7.207327 8.651512 34 H 3.879031 4.603659 6.250452 6.590815 7.961110 35 H 6.020367 7.086599 9.181381 8.919300 9.958117 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486787 1.081757 2.241121 2.944461 38 H 6.206904 4.845775 2.715190 2.748221 2.168154 39 H 8.157889 6.876988 5.059205 4.653513 3.405155 40 H 6.958284 6.195207 5.919935 4.625466 3.406385 41 H 4.481711 3.781775 4.074658 2.669610 2.150343 42 H 2.694569 3.884271 6.082669 5.894704 7.090500 43 H 2.764276 3.470897 5.186838 5.365401 6.680058 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492306 13.744752 13.969751 12.973685 11.643780 33 H 9.496686 10.848682 11.411936 10.726925 9.359052 34 H 8.963620 10.245794 10.627421 9.804450 8.458996 35 H 11.203580 12.232529 12.149247 11.015980 9.868417 36 H 6.254933 7.328239 7.317984 6.226434 4.926347 37 H 2.887014 4.220745 5.270108 5.310314 4.321362 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291666 9.443234 9.555969 8.539660 7.252170 43 H 7.685605 8.936937 9.298533 8.492761 7.167831 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830318 4.165823 0.000000 34 H 12.014258 5.238750 3.876450 0.000000 35 H 13.357969 6.163870 7.358642 4.263467 0.000000 36 H 8.635852 6.801136 5.435130 4.512533 5.832780 37 H 6.601870 10.683928 7.201698 6.999931 10.110639 38 H 4.578028 12.488271 9.222529 8.875643 11.479555 39 H 2.673873 14.626074 11.561782 11.056313 13.198254 40 H 2.675617 13.320564 11.359748 10.323197 11.138699 41 H 4.594959 10.902168 8.938097 7.912123 9.009901 42 H 10.879797 4.589836 3.830850 4.538329 6.140697 43 H 10.673398 5.132858 2.757833 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610169 2.214330 0.000000 39 H 8.328861 4.661463 2.450466 0.000000 40 H 6.550759 6.335731 4.962030 4.307555 0.000000 41 H 4.118723 4.806708 4.304431 4.960357 2.477848 42 H 2.674339 7.055745 8.462819 10.374482 8.879925 43 H 3.312452 6.014278 7.645631 9.756648 9.027416 41 42 43 41 H 0.000000 42 H 6.516974 0.000000 43 H 6.661076 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149174 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050958194 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3383. Iteration 1 A^-1*A deviation from orthogonality is 4.05D-15 for 1956 1840. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000451 -0.000000045 -0.000000084 2 9 -0.000001390 0.000000991 0.000000608 3 9 0.000000264 -0.000000098 -0.000000029 4 8 -0.000000938 -0.000000055 -0.000000214 5 1 -0.000001010 0.000000214 0.000000003 6 7 -0.000001726 -0.000000602 -0.000000823 7 7 -0.000000917 -0.000000563 -0.000000648 8 7 -0.000000957 -0.000000571 -0.000000663 9 7 0.000000476 -0.000000005 0.000000132 10 7 0.000002663 0.000000197 0.000000639 11 6 -0.000001385 -0.000000614 -0.000000745 12 6 -0.000001440 -0.000000595 -0.000000755 13 6 -0.000000519 -0.000000543 -0.000000545 14 6 -0.000000511 -0.000000143 -0.000000242 15 6 -0.000000517 0.000000159 0.000000092 16 6 -0.000000973 0.000000450 0.000000207 17 6 -0.000000972 0.000000750 0.000000455 18 6 -0.000000566 0.000000742 0.000000535 19 6 -0.000000180 0.000000431 0.000000345 20 6 -0.000000205 0.000000201 0.000000099 21 6 -0.000000032 -0.000000082 -0.000000070 22 6 0.000000032 -0.000000079 -0.000000022 23 6 -0.000000004 0.000000011 -0.000000025 24 6 0.000000484 -0.000000009 0.000000068 25 6 0.000000946 0.000000042 0.000000195 26 6 0.000000950 0.000000046 0.000000196 27 6 0.000001386 0.000000098 0.000000320 28 6 0.000001836 0.000000117 0.000000433 29 6 0.000001836 0.000000126 0.000000439 30 6 0.000001397 0.000000082 0.000000313 31 6 0.000002304 0.000000153 0.000000508 32 1 -0.000001490 -0.000000607 -0.000000773 33 1 -0.000001563 -0.000000592 -0.000000774 34 1 -0.000001281 0.000000477 0.000000188 35 1 -0.000000603 0.000000966 0.000000721 36 1 0.000000303 -0.000000073 -0.000000027 37 1 -0.000000105 0.000000027 -0.000000033 38 1 0.000000603 0.000000024 0.000000119 39 1 0.000001390 0.000000085 0.000000310 40 1 0.000002187 0.000000153 0.000000509 41 1 0.000001391 0.000000087 0.000000318 42 1 -0.000000184 -0.000000614 -0.000000560 43 1 -0.000000532 -0.000000741 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002663 RMS 0.000000755 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 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 58 Trust test= 0.00D+00 RLast= 6.82D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00332 0.00492 0.00641 0.01017 Eigenvalues --- 0.01152 0.01483 0.01525 0.01701 0.01787 Eigenvalues --- 0.01810 0.01834 0.01882 0.02051 0.02065 Eigenvalues --- 0.02091 0.02095 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02180 0.02201 0.02212 0.02226 Eigenvalues --- 0.02303 0.02394 0.02411 0.02474 0.02499 Eigenvalues --- 0.02524 0.04091 0.04629 0.04832 0.05080 Eigenvalues --- 0.05478 0.06258 0.06653 0.07113 0.07351 Eigenvalues --- 0.07482 0.08462 0.09361 0.11468 0.12703 Eigenvalues --- 0.14702 0.15647 0.15829 0.15921 0.15975 Eigenvalues --- 0.15997 0.16006 0.16010 0.16026 0.16085 Eigenvalues --- 0.16182 0.16368 0.18680 0.20871 0.22016 Eigenvalues --- 0.22461 0.22980 0.23098 0.23478 0.23767 Eigenvalues --- 0.23916 0.24138 0.24219 0.24721 0.25020 Eigenvalues --- 0.25123 0.25249 0.25464 0.25798 0.26242 Eigenvalues --- 0.27432 0.28372 0.31547 0.33399 0.34349 Eigenvalues --- 0.34376 0.34767 0.34987 0.35237 0.35324 Eigenvalues --- 0.35357 0.35395 0.35442 0.35568 0.35771 Eigenvalues --- 0.35845 0.35990 0.36237 0.36735 0.39751 Eigenvalues --- 0.39911 0.40400 0.41209 0.41728 0.42391 Eigenvalues --- 0.42974 0.43715 0.44820 0.45535 0.45667 Eigenvalues --- 0.46525 0.46580 0.46748 0.47395 0.48483 Eigenvalues --- 0.49145 0.50076 0.51367 0.51687 0.52175 Eigenvalues --- 0.53382 0.54016 0.54250 0.55688 0.57437 Eigenvalues --- 0.59763 0.66256 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-5.27665595D-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= 3.89435939D-04 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 3.34947 -0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18046 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 0.00000 0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 -0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04423 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 -0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 0.00000 0.00000 0.00000 0.00000 1.95679 A24 1.93388 0.00000 0.00000 0.00000 0.00000 1.93388 A25 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A26 1.85190 0.00000 0.00000 -0.00000 -0.00000 1.85189 A27 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 -0.00000 0.00000 -0.00000 -0.00000 2.05914 A30 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 -0.00000 0.00000 0.00000 0.00000 2.13718 A32 2.07109 0.00000 0.00000 -0.00000 -0.00000 2.07109 A33 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12882 0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A37 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 A38 2.14214 0.00000 0.00000 0.00000 0.00000 2.14214 A39 2.07150 0.00000 0.00000 -0.00000 -0.00000 2.07150 A40 2.04603 -0.00000 0.00000 -0.00000 -0.00000 2.04603 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15132 -0.00000 0.00000 0.00000 0.00000 2.15132 A43 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A44 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 A45 2.01183 0.00000 0.00000 -0.00000 -0.00000 2.01183 A46 1.96698 0.00000 0.00000 -0.00000 -0.00000 1.96698 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A49 1.95070 0.00000 0.00000 0.00000 0.00000 1.95070 A50 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A51 2.23415 -0.00000 0.00000 0.00000 0.00000 2.23415 A52 1.99519 0.00000 0.00000 -0.00000 -0.00000 1.99518 A53 2.10024 -0.00000 0.00000 -0.00000 -0.00000 2.10024 A54 2.18772 -0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A56 2.08019 0.00000 0.00000 -0.00000 -0.00000 2.08019 A57 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A58 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A59 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A60 2.06866 0.00000 0.00000 -0.00000 -0.00000 2.06866 A61 2.08931 0.00000 0.00000 0.00000 0.00000 2.08931 A62 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A65 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A66 2.09358 -0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 -0.00000 0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08056 0.00000 0.00000 0.00000 0.00000 3.08056 D3 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D4 3.13672 -0.00000 0.00000 0.00000 0.00000 3.13673 D5 -2.88444 -0.00000 0.00000 0.00000 0.00000 -2.88444 D6 -0.78185 0.00000 0.00000 0.00000 0.00000 -0.78185 D7 1.29855 0.00000 0.00000 0.00000 0.00000 1.29855 D8 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D9 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D10 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D11 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D12 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D13 -3.11439 0.00000 0.00000 0.00000 0.00000 -3.11438 D14 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D15 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D16 0.00545 0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13795 -0.00000 0.00000 0.00000 0.00000 -3.13795 D18 3.11282 -0.00000 0.00000 -0.00000 -0.00000 3.11281 D19 -0.03058 -0.00000 0.00000 -0.00000 -0.00000 -0.03058 D20 1.78150 -0.00000 0.00000 -0.00000 -0.00000 1.78150 D21 -0.33489 0.00000 0.00000 -0.00000 -0.00000 -0.33489 D22 -2.41204 -0.00000 0.00000 -0.00000 -0.00000 -2.41204 D23 -1.32248 -0.00000 0.00000 0.00000 0.00000 -1.32248 D24 2.84432 0.00000 0.00000 0.00000 0.00000 2.84432 D25 0.76717 -0.00000 0.00000 0.00000 0.00000 0.76717 D26 0.01008 -0.00000 0.00000 -0.00000 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0.11202 -0.00000 0.00000 -0.00000 -0.00000 0.11202 D46 -3.02588 0.00000 0.00000 -0.00000 -0.00000 -3.02588 D47 -1.93161 -0.00000 0.00000 -0.00000 -0.00000 -1.93161 D48 1.21367 -0.00000 0.00000 -0.00000 -0.00000 1.21367 D49 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 D50 -0.88537 -0.00000 0.00000 -0.00000 -0.00000 -0.88537 D51 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D52 -0.02702 0.00000 0.00000 -0.00000 -0.00000 -0.02702 D53 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D54 3.06296 0.00000 0.00000 0.00000 0.00000 3.06296 D55 0.05263 0.00000 0.00000 0.00000 0.00000 0.05263 D56 -3.12650 -0.00000 0.00000 0.00000 0.00000 -3.12650 D57 -3.03616 0.00000 0.00000 0.00000 0.00000 -3.03616 D58 0.06789 -0.00000 0.00000 0.00000 0.00000 0.06789 D59 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D60 -0.05195 0.00000 0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 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-0.00002 -0.00002 0.06788 D82 -3.07339 -0.00000 0.00000 -0.00002 -0.00002 -3.07341 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00241 0.00000 0.00000 -0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13599 0.00000 0.00000 0.00000 0.00000 3.13599 D94 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-3.805501D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190288 5.354456 7.722093 2 9 0 -0.344015 7.429774 1.434616 3 9 0 2.934377 10.161150 4.812042 4 8 0 2.704705 5.928746 5.037166 5 1 0 1.758417 5.737541 4.980424 6 7 0 5.193133 6.071999 1.651744 7 7 0 4.919346 8.139137 2.531005 8 7 0 4.746132 7.191231 3.479997 9 7 0 1.870571 7.727010 8.747129 10 7 0 -0.083979 9.144916 15.957693 11 6 0 5.185167 7.417349 1.457162 12 6 0 4.908821 5.969105 2.937711 13 6 0 4.398257 7.547539 4.833171 14 6 0 2.893243 7.321126 5.129241 15 6 0 2.002714 8.103244 4.109089 16 6 0 1.188288 7.402117 3.213863 17 6 0 0.434961 8.117586 2.294471 18 6 0 0.419846 9.513674 2.277655 19 6 0 1.253685 10.206741 3.140478 20 6 0 2.035001 9.495759 4.012569 21 6 0 2.540031 7.843623 6.467131 22 6 0 2.190748 7.122120 7.591762 23 6 0 1.766276 5.502502 9.344088 24 6 0 1.638434 6.849373 9.728966 25 6 0 1.271642 7.319078 11.074098 26 6 0 1.088836 6.426555 12.139411 27 6 0 0.740158 6.891739 13.397811 28 6 0 0.569737 8.267102 13.607345 29 6 0 0.752336 9.169074 12.548990 30 6 0 1.100418 8.693413 11.295575 31 6 0 0.209345 8.751039 14.903693 32 1 0 5.387078 7.879759 0.500204 33 1 0 4.812961 5.058645 3.511148 34 1 0 1.162588 6.319524 3.176743 35 1 0 -0.287916 10.011827 1.614666 36 1 0 2.549582 8.921495 6.592727 37 1 0 1.620484 4.619411 9.951619 38 1 0 1.220899 5.359264 12.000082 39 1 0 0.600799 6.196379 14.218076 40 1 0 0.620345 10.232793 12.714079 41 1 0 1.242839 9.383000 10.471294 42 1 0 4.653378 8.595544 4.974120 43 1 0 4.975042 6.932538 5.528050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089570 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801789 4.456077 4.580343 0.967078 0.000000 6 N 6.810366 5.705323 5.640090 4.204031 4.794710 7 N 6.492273 5.422936 3.637550 4.008903 4.664632 8 N 5.282183 5.490909 3.725214 2.861130 3.645674 9 N 2.604213 7.646279 4.747802 4.206347 4.261294 10 N 9.346924 14.626315 11.591753 11.720854 11.640665 11 C 7.243907 5.529242 4.883618 4.602723 5.194010 12 C 5.537014 5.655540 4.998479 3.044251 3.761827 13 C 4.246247 5.835511 2.995722 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543657 3.621257 2.365822 2.466284 2.532875 16 C 5.051838 2.348283 3.635280 2.791913 2.493311 17 C 6.338387 1.348791 4.094069 4.179131 3.824983 18 C 7.076403 2.374202 3.628390 5.068254 4.832796 19 C 6.738924 3.629622 2.370850 4.899400 4.859414 20 C 5.561931 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815084 2.875023 2.395552 2.693845 22 C 1.772462 6.665592 4.185155 2.866052 2.987149 23 C 1.683024 8.409961 6.603552 4.428534 4.369997 24 C 2.562588 8.547702 6.068235 4.898722 4.878445 25 C 3.992441 9.774569 7.074983 6.358556 6.314354 26 C 4.677102 10.846757 8.428734 7.300735 7.223169 27 C 6.056392 12.024265 9.445584 8.642175 8.556952 28 C 6.763570 12.235661 9.302489 9.136409 9.068374 29 C 6.318065 11.302940 8.099745 8.410646 8.370831 30 C 5.010611 10.045978 6.895930 7.027432 7.003662 31 C 8.187569 13.545035 10.547778 10.561274 10.485803 32 H 8.291701 5.824177 5.460077 5.620107 6.150500 33 H 4.969707 6.043893 5.590793 2.744185 3.456865 34 H 4.758963 2.556856 4.535584 2.447858 1.986701 35 H 8.070518 2.588930 4.541881 6.110715 5.812514 36 H 3.758767 6.099528 2.203554 3.376445 3.655548 37 H 2.415730 9.181325 7.671533 5.200167 5.097256 38 H 4.386447 10.879569 8.812606 7.142001 7.050363 39 H 6.740408 12.877530 10.470838 9.422693 9.321203 40 H 7.154216 11.662469 8.234200 9.044577 9.017312 41 H 4.968393 9.380551 5.957680 6.602929 6.610964 42 H 4.911498 6.233862 2.330741 3.303499 4.068048 43 H 3.880596 6.730215 3.885989 2.530413 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007682 6.935782 6.024831 0.000000 10 N 15.554772 14.363872 13.521825 7.604141 0.000000 11 C 1.359372 1.320901 2.082244 8.014116 15.524619 12 C 1.321034 2.207841 1.346899 6.787528 14.301530 13 C 3.595904 2.433411 1.441892 4.662668 12.099465 14 C 4.352333 3.394859 2.483964 3.781496 11.377409 15 C 4.510352 3.316381 2.958693 4.655150 12.075959 16 C 4.499801 3.863973 3.574011 5.584631 12.925217 17 C 5.218978 4.490671 4.566158 6.621958 13.711614 18 C 5.917869 4.711586 5.055307 6.866649 13.694279 19 C 5.901836 4.252471 4.626636 6.161505 12.930500 20 C 5.222014 3.514954 3.597876 5.056834 12.136686 21 C 5.776293 4.608857 3.770340 2.379110 9.932249 22 C 6.738018 5.838735 4.841629 1.342862 8.902522 23 C 8.440369 7.956871 6.791091 2.305574 7.773699 24 C 8.858991 8.014894 6.987437 1.337213 6.858080 25 C 10.281734 9.325378 8.352173 2.437192 5.387105 26 C 11.267747 10.484618 9.431118 3.716163 4.831590 27 C 12.588529 11.709359 10.700493 4.858431 3.508419 28 C 13.005025 11.900453 11.007405 5.060195 2.592689 29 C 12.168095 10.898843 10.104895 4.217125 3.509881 30 C 10.799334 9.576488 8.753916 2.832252 4.831356 31 C 14.409357 13.252998 12.390168 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445883 33 H 2.151464 3.234414 2.133861 6.572164 13.985498 34 H 4.316501 4.223885 3.700490 5.788908 13.148743 35 H 6.750224 5.609120 6.064393 7.794323 14.370649 36 H 6.286598 4.767122 4.184225 2.555249 9.730783 37 H 9.152145 8.850789 7.633205 3.342231 7.710923 38 H 11.107418 10.538957 9.400809 4.075536 5.629970 39 H 13.379750 12.609987 11.553348 5.821203 3.491284 40 H 12.672721 11.249880 10.561320 4.855791 3.492933 41 H 10.215284 8.838105 8.121277 2.471659 5.649576 42 H 4.206875 2.499571 2.052584 4.768014 11.974274 43 H 3.976662 3.231294 2.076979 4.542180 11.801092 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563796 0.000000 16 C 4.365921 3.996517 3.598223 2.565561 1.398677 17 C 4.874000 5.004513 4.741062 3.835808 2.398103 18 C 5.270302 5.757651 5.120948 4.365376 2.801596 19 C 5.105958 5.599883 4.452516 3.869121 2.433917 20 C 4.557789 4.674554 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492087 1.479092 2.432380 22 C 6.832790 5.511584 3.558638 2.568484 3.623116 23 C 8.806762 7.150872 5.608732 4.726773 5.850211 24 C 9.018019 7.588903 5.663292 4.791093 5.769568 25 C 10.383197 9.014005 6.984059 6.162054 7.047036 26 C 11.483555 9.973607 8.098766 7.293739 8.254243 27 C 12.751999 11.297907 9.336210 8.555080 9.452097 28 C 13.025023 11.745192 9.600077 8.841482 9.607140 29 C 12.072580 10.949560 8.686540 7.940470 8.598335 30 C 10.728834 9.580171 7.345164 6.566664 7.266912 31 C 14.399539 13.153287 10.973186 10.236595 10.961719 32 H 1.081832 3.133811 4.456764 5.287653 4.952567 33 H 3.149742 1.080257 2.848565 3.379699 4.186240 34 H 4.510357 3.770171 3.836839 2.794748 2.180994 35 H 6.058941 6.715663 6.196104 5.450860 3.887393 36 H 5.965132 5.257544 2.898516 2.195695 2.671527 37 H 9.627627 7.863188 6.518318 5.672258 6.813101 38 H 11.450078 9.803022 8.139334 7.338534 8.390972 39 H 13.614261 12.077141 10.213851 9.440724 10.382346 40 H 12.469262 11.495540 9.142861 8.436447 8.971720 41 H 10.032961 9.047043 6.716696 5.959253 6.533976 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550478 4.681610 4.983570 4.278508 3.001580 22 C 4.499925 5.668777 6.090596 5.496080 4.297562 23 C 6.443778 7.635979 8.236313 7.802396 6.666589 24 C 6.553986 7.637306 8.006592 7.404602 6.311721 25 C 7.861115 8.855478 9.105999 8.442822 7.428717 26 C 8.979255 10.010494 10.355293 9.762058 8.738467 27 C 10.206572 11.174973 11.429568 10.791934 9.825493 28 C 10.447741 11.314665 11.399048 10.667019 9.783472 29 C 9.510878 10.313172 10.282491 9.478829 8.638428 30 C 8.184696 9.044020 9.080688 8.295737 7.386432 31 C 11.808050 12.627140 12.650801 11.898863 11.068162 32 H 5.022143 5.272515 5.522899 5.428704 5.117088 33 H 4.326488 5.477619 6.377167 6.269668 5.258942 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946943 4.857252 4.848330 3.905026 2.692914 37 H 7.302575 8.501448 9.180690 8.817280 7.695642 38 H 9.020640 10.120520 10.603131 10.099093 9.031816 39 H 11.085651 12.078530 12.393984 11.799256 10.821054 40 H 9.929219 10.633753 10.463091 9.594563 8.846510 41 H 7.523110 8.313506 8.235905 7.376959 6.508100 42 H 4.065663 5.020359 5.102615 4.185225 2.931017 43 H 4.462675 5.698482 6.162560 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024019 4.730659 3.021031 2.508202 1.401752 27 C 7.223569 5.988948 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220161 4.265430 2.794416 29 C 6.476240 5.552761 4.974255 3.757488 2.422286 30 C 5.109648 4.168454 3.799155 2.478752 1.402557 31 C 8.799493 7.748785 6.624669 5.695299 4.224309 32 H 6.611445 7.815417 9.847632 10.014194 11.360388 33 H 4.654047 5.271181 6.595642 7.207330 8.651515 34 H 3.879031 4.603658 6.250449 6.590812 7.961106 35 H 6.020366 7.086597 9.181376 8.919294 9.958110 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241122 2.944462 38 H 6.206906 4.845777 2.715190 2.748222 2.168154 39 H 8.157890 6.876988 5.059205 4.653514 3.405155 40 H 6.958282 6.195206 5.919936 4.625466 3.406385 41 H 4.481708 3.781774 4.074659 2.669610 2.150343 42 H 2.694569 3.884272 6.082671 5.894706 7.090502 43 H 2.764277 3.470899 5.186842 5.365405 6.680062 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492311 13.744756 13.969752 12.973682 11.643776 33 H 9.496695 10.848690 11.411939 10.726924 9.359051 34 H 8.963610 10.245785 10.627417 9.804451 8.458998 35 H 11.203565 12.232513 12.149238 11.015979 9.868418 36 H 6.254935 7.328239 7.317984 6.226432 4.926345 37 H 2.887015 4.220746 5.270110 5.310316 4.321364 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159131 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291674 9.443241 9.555971 8.539656 7.252165 43 H 7.685617 8.936949 9.298537 8.492758 7.167827 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830322 4.165822 0.000000 34 H 12.014254 5.238751 3.876450 0.000000 35 H 13.357959 6.163871 7.358641 4.263466 0.000000 36 H 8.635851 6.801135 5.435130 4.512533 5.832779 37 H 6.601872 10.683929 7.201701 6.999928 10.110634 38 H 4.578028 12.488280 9.222542 8.875630 11.479535 39 H 2.673873 14.626081 11.561793 11.056301 13.198234 40 H 2.675617 13.320558 11.359744 10.323201 11.138704 41 H 4.594959 10.902160 8.938091 7.912130 9.009911 42 H 10.879799 4.589836 3.830850 4.538330 6.140698 43 H 10.673402 5.132858 2.757833 4.520977 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610172 2.214329 0.000000 39 H 8.328863 4.661464 2.450466 0.000000 40 H 6.550756 6.335734 4.962030 4.307555 0.000000 41 H 4.118719 4.806710 4.304431 4.960357 2.477848 42 H 2.674339 7.055747 8.462833 10.374493 8.879915 43 H 3.312453 6.014281 7.645651 9.756664 9.027407 41 42 43 41 H 0.000000 42 H 6.516961 0.000000 43 H 6.661063 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149173 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6051737350 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2045 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2832 1265. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000443 -0.000000042 -0.000000121 2 9 -0.000001383 0.000001001 0.000000609 3 9 0.000000234 -0.000000111 -0.000000053 4 8 -0.000000935 -0.000000051 -0.000000214 5 1 -0.000001003 0.000000214 0.000000005 6 7 -0.000001721 -0.000000602 -0.000000810 7 7 -0.000000918 -0.000000576 -0.000000652 8 7 -0.000000949 -0.000000577 -0.000000643 9 7 0.000000493 0.000000006 0.000000076 10 7 0.000002665 0.000000196 0.000000632 11 6 -0.000001385 -0.000000599 -0.000000759 12 6 -0.000001449 -0.000000598 -0.000000758 13 6 -0.000000523 -0.000000536 -0.000000551 14 6 -0.000000501 -0.000000145 -0.000000193 15 6 -0.000000551 0.000000207 0.000000061 16 6 -0.000000965 0.000000467 0.000000226 17 6 -0.000000981 0.000000718 0.000000451 18 6 -0.000000580 0.000000757 0.000000527 19 6 -0.000000162 0.000000410 0.000000360 20 6 -0.000000176 0.000000190 0.000000108 21 6 -0.000000038 -0.000000085 -0.000000074 22 6 0.000000035 -0.000000041 -0.000000051 23 6 -0.000000012 -0.000000007 0.000000013 24 6 0.000000477 -0.000000009 0.000000092 25 6 0.000000942 0.000000049 0.000000214 26 6 0.000000950 0.000000046 0.000000206 27 6 0.000001394 0.000000084 0.000000316 28 6 0.000001835 0.000000126 0.000000429 29 6 0.000001834 0.000000127 0.000000422 30 6 0.000001390 0.000000088 0.000000316 31 6 0.000002297 0.000000160 0.000000532 32 1 -0.000001486 -0.000000606 -0.000000776 33 1 -0.000001563 -0.000000592 -0.000000774 34 1 -0.000001279 0.000000478 0.000000183 35 1 -0.000000600 0.000000968 0.000000722 36 1 0.000000310 -0.000000096 -0.000000030 37 1 -0.000000107 0.000000001 -0.000000012 38 1 0.000000608 0.000000018 0.000000117 39 1 0.000001394 0.000000084 0.000000315 40 1 0.000002180 0.000000153 0.000000509 41 1 0.000001386 0.000000087 0.000000313 42 1 -0.000000185 -0.000000621 -0.000000560 43 1 -0.000000529 -0.000000741 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002665 RMS 0.000000754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000027 RMS 0.000000006 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 59 Trust test= 0.00D+00 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00041 0.00333 0.00494 0.00622 0.01015 Eigenvalues --- 0.01139 0.01481 0.01525 0.01701 0.01787 Eigenvalues --- 0.01802 0.01827 0.01878 0.02051 0.02064 Eigenvalues --- 0.02087 0.02094 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02180 0.02201 0.02212 0.02228 Eigenvalues --- 0.02303 0.02394 0.02414 0.02470 0.02499 Eigenvalues --- 0.02523 0.04098 0.04631 0.04840 0.05083 Eigenvalues --- 0.05479 0.06243 0.06651 0.07126 0.07349 Eigenvalues --- 0.07487 0.08462 0.09353 0.11409 0.12702 Eigenvalues --- 0.14767 0.15652 0.15813 0.15918 0.15972 Eigenvalues --- 0.15997 0.16006 0.16011 0.16027 0.16085 Eigenvalues --- 0.16186 0.16343 0.18673 0.20840 0.22014 Eigenvalues --- 0.22464 0.22955 0.23087 0.23489 0.23769 Eigenvalues --- 0.23920 0.24143 0.24247 0.24721 0.25028 Eigenvalues --- 0.25125 0.25255 0.25469 0.25800 0.26274 Eigenvalues --- 0.27431 0.28375 0.31546 0.33355 0.34318 Eigenvalues --- 0.34381 0.34761 0.34987 0.35237 0.35323 Eigenvalues --- 0.35356 0.35394 0.35441 0.35569 0.35781 Eigenvalues --- 0.35848 0.35983 0.36298 0.36751 0.39768 Eigenvalues --- 0.39893 0.40628 0.41222 0.41732 0.42391 Eigenvalues --- 0.42952 0.43707 0.44817 0.45537 0.45689 Eigenvalues --- 0.46547 0.46588 0.46747 0.47390 0.48512 Eigenvalues --- 0.49132 0.50090 0.51434 0.51906 0.52201 Eigenvalues --- 0.53362 0.54025 0.54259 0.55674 0.57429 Eigenvalues --- 0.59750 0.66260 1.26411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-8.78345011D-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= 4.09043787D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 -0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 -0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 -0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A23 1.95679 0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93388 -0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A26 1.85189 -0.00000 0.00000 0.00000 0.00000 1.85190 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 -0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 -0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 -0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 0.00000 0.00000 0.00000 0.00000 2.14214 A39 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 A40 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 A45 2.01183 0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 -0.00000 0.00000 0.00000 0.00000 1.96698 A47 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A49 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A51 2.23415 0.00000 0.00000 -0.00000 -0.00000 2.23415 A52 1.99518 0.00000 0.00000 0.00000 0.00000 1.99519 A53 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A54 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 A55 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A56 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A58 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A59 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A60 2.06866 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.09503 0.00000 0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 -0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A73 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08056 -0.00000 0.00000 -0.00000 -0.00000 3.08055 D3 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D4 3.13673 0.00000 0.00000 -0.00000 -0.00000 3.13672 D5 -2.88444 0.00000 0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78185 0.00000 0.00000 -0.00000 -0.00000 -0.78185 D7 1.29855 -0.00000 0.00000 -0.00000 -0.00000 1.29855 D8 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D9 3.13606 -0.00000 0.00000 0.00000 0.00000 3.13606 D10 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D11 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D12 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D13 -3.11438 -0.00000 0.00000 -0.00000 -0.00000 -3.11439 D14 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D15 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D17 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D18 3.11281 0.00000 0.00000 0.00000 0.00000 3.11282 D19 -0.03058 0.00000 0.00000 0.00000 0.00000 -0.03058 D20 1.78150 0.00000 0.00000 0.00000 0.00000 1.78150 D21 -0.33489 -0.00000 0.00000 0.00000 0.00000 -0.33489 D22 -2.41204 -0.00000 0.00000 0.00000 0.00000 -2.41204 D23 -1.32248 0.00000 0.00000 -0.00000 -0.00000 -1.32248 D24 2.84432 0.00000 0.00000 -0.00000 -0.00000 2.84432 D25 0.76717 -0.00000 0.00000 -0.00000 -0.00000 0.76717 D26 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D27 -3.07963 0.00000 0.00000 0.00000 0.00000 -3.07963 D28 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00883 D29 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 1.14124 -0.00000 0.00000 -0.00000 -0.00000 1.14124 D31 -0.97579 -0.00000 0.00000 -0.00000 -0.00000 -0.97579 D32 -3.02513 -0.00000 0.00000 -0.00000 -0.00000 -3.02513 D33 -3.05035 0.00000 0.00000 -0.00000 -0.00000 -3.05036 D34 1.11580 -0.00000 0.00000 -0.00000 -0.00000 1.11579 D35 -0.93354 0.00000 0.00000 -0.00000 -0.00000 -0.93354 D36 -0.96168 0.00000 0.00000 -0.00000 -0.00000 -0.96168 D37 -3.07872 -0.00000 0.00000 -0.00000 -0.00000 -3.07872 D38 1.15513 0.00000 0.00000 -0.00000 -0.00000 1.15513 D39 -0.04201 0.00000 0.00000 -0.00000 -0.00000 -0.04201 D40 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D41 2.00260 -0.00000 0.00000 -0.00000 -0.00000 2.00260 D42 -1.08520 0.00000 0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 -0.00000 -0.00000 -2.18309 D44 1.01229 0.00000 0.00000 -0.00000 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-3.10966 0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 0.00000 0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 -0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 0.00000 0.00000 -0.03856 D71 0.07740 0.00000 0.00000 -0.00000 -0.00000 0.07740 D72 -3.12300 0.00000 0.00000 -0.00001 -0.00001 -3.12300 D73 -3.06783 0.00000 0.00000 -0.00000 -0.00000 -3.06783 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13073 -0.00000 0.00000 0.00000 0.00000 -3.13072 D78 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D79 -3.08422 0.00000 0.00000 0.00005 0.00005 -3.08417 D80 0.05768 0.00000 0.00000 0.00005 0.00005 0.05772 D81 0.06788 0.00000 0.00000 0.00005 0.00005 0.06793 D82 -3.07341 0.00000 0.00000 0.00005 0.00005 -3.07336 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13599 0.00000 0.00000 -0.00000 -0.00000 3.13598 D94 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.042420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190268 5.354458 7.722089 2 9 0 -0.344004 7.429797 1.434598 3 9 0 2.934384 10.161151 4.812045 4 8 0 2.704688 5.928748 5.037163 5 1 0 1.758399 5.737549 4.980418 6 7 0 5.193133 6.071983 1.651754 7 7 0 4.919353 8.139124 2.531012 8 7 0 4.746129 7.191220 3.480004 9 7 0 1.870563 7.727012 8.747128 10 7 0 -0.083964 9.144909 15.957701 11 6 0 5.185175 7.417333 1.457171 12 6 0 4.908814 5.969092 2.937720 13 6 0 4.398251 7.547532 4.833176 14 6 0 2.893234 7.321127 5.129240 15 6 0 2.002714 8.103251 4.109085 16 6 0 1.188289 7.402130 3.213853 17 6 0 0.434971 8.117604 2.294457 18 6 0 0.419864 9.513692 2.277642 19 6 0 1.253703 10.206753 3.140471 20 6 0 2.035009 9.495766 4.012566 21 6 0 2.540021 7.843625 6.467130 22 6 0 2.190735 7.122122 7.591760 23 6 0 1.766261 5.502504 9.344085 24 6 0 1.638427 6.849375 9.728965 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088891 6.426558 12.139424 27 6 0 0.740217 6.891740 13.397826 28 6 0 0.569744 8.267098 13.607350 29 6 0 0.752288 9.169067 12.548983 30 6 0 1.100366 8.693409 11.295566 31 6 0 0.209356 8.751033 14.903700 32 1 0 5.387093 7.879741 0.500213 33 1 0 4.812947 5.058633 3.511157 34 1 0 1.162584 6.319537 3.176732 35 1 0 -0.287890 10.011849 1.614650 36 1 0 2.549576 8.921497 6.592726 37 1 0 1.620463 4.619413 9.951615 38 1 0 1.220997 5.359272 12.000102 39 1 0 0.600901 6.196382 14.218100 40 1 0 0.620257 10.232783 12.714064 41 1 0 1.242745 9.382994 10.471276 42 1 0 4.653376 8.595535 4.974125 43 1 0 4.975029 6.932528 5.528058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089577 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801790 4.456079 4.580343 0.967078 0.000000 6 N 6.810360 5.705322 5.640096 4.204030 4.794711 7 N 6.492269 5.422932 3.637555 4.008902 4.664632 8 N 5.282178 5.490907 3.725217 2.861129 3.645674 9 N 2.604213 7.646289 4.747802 4.206347 4.261296 10 N 9.346922 14.626338 11.591757 11.720854 11.640668 11 C 7.243902 5.529239 4.883624 4.602721 5.194010 12 C 5.537008 5.655540 4.998483 3.044250 3.761827 13 C 4.246243 5.835510 2.995723 2.351643 3.204144 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543659 3.621257 2.365822 2.466284 2.532875 16 C 5.051843 2.348283 3.635281 2.791913 2.493313 17 C 6.338393 1.348791 4.094069 4.179131 3.824985 18 C 7.076409 2.374202 3.628390 5.068254 4.832797 19 C 6.738928 3.629621 2.370850 4.899400 4.859414 20 C 5.561933 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815086 2.875023 2.395552 2.693845 22 C 1.772462 6.665599 4.185155 2.866052 2.987150 23 C 1.683024 8.409974 6.603551 4.428533 4.369999 24 C 2.562588 8.547716 6.068235 4.898722 4.878447 25 C 3.992440 9.774586 7.074984 6.358556 6.314357 26 C 4.677101 10.846795 8.428731 7.300734 7.223180 27 C 6.056391 12.024303 9.445583 8.642175 8.556962 28 C 6.763569 12.235681 9.302491 9.136409 9.068377 29 C 6.318064 11.302941 8.099752 8.410646 8.370827 30 C 5.010610 10.045975 6.895936 7.027432 7.003657 31 C 8.187568 13.545057 10.547782 10.561274 10.485806 32 H 8.291697 5.824174 5.460084 5.620106 6.150500 33 H 4.969699 6.043894 5.590796 2.744185 3.456865 34 H 4.758969 2.556856 4.535584 2.447857 1.986703 35 H 8.070525 2.588930 4.541881 6.110715 5.812516 36 H 3.758767 6.099530 2.203553 3.376445 3.655547 37 H 2.415731 9.181338 7.671533 5.200167 5.097259 38 H 4.386445 10.879622 8.812599 7.142000 7.050379 39 H 6.740406 12.877580 10.470835 9.422693 9.321217 40 H 7.154216 11.662456 8.234210 9.044577 9.017304 41 H 4.968393 9.380528 5.957690 6.602929 6.610952 42 H 4.911495 6.233859 2.330742 3.303499 4.068048 43 H 3.880589 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007679 6.935781 6.024828 0.000000 10 N 15.554766 14.363871 13.521821 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014115 15.524617 12 C 1.321034 2.207841 1.346899 6.787524 14.301523 13 C 3.595904 2.433411 1.441892 4.662664 12.099460 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510354 3.316381 2.958694 4.655155 12.075968 16 C 4.499802 3.863971 3.574010 5.584638 12.925231 17 C 5.218978 4.490668 4.566157 6.621967 13.711633 18 C 5.917871 4.711585 5.055306 6.866659 13.694301 19 C 5.901840 4.252473 4.626637 6.161513 12.930517 20 C 5.222018 3.514957 3.597878 5.056838 12.136697 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738015 5.838734 4.841627 1.342862 8.902522 23 C 8.440362 7.956867 6.791084 2.305574 7.773697 24 C 8.858985 8.014890 6.987431 1.337213 6.858080 25 C 10.281728 9.325375 8.352167 2.437193 5.387105 26 C 11.267730 10.484603 9.431100 3.716162 4.831590 27 C 12.588513 11.709347 10.700477 4.858431 3.508419 28 C 13.005019 11.900451 11.007399 5.060195 2.592689 29 C 12.168099 10.898852 10.104901 4.217127 3.509881 30 C 10.799339 9.576498 8.753923 2.832254 4.831356 31 C 14.409351 13.252996 12.390163 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572158 13.985487 34 H 4.316499 4.223880 3.700487 5.788915 13.148756 35 H 6.750225 5.609118 6.064392 7.794335 14.370675 36 H 6.286599 4.767125 4.184226 2.555249 9.730786 37 H 9.152137 8.850785 7.633199 3.342231 7.710918 38 H 11.107390 10.538932 9.400780 4.075533 5.629970 39 H 13.379727 12.609968 11.553325 5.821202 3.491284 40 H 12.672733 11.249897 10.561335 4.855794 3.492933 41 H 10.215298 8.838125 8.121297 2.471663 5.649576 42 H 4.206875 2.499572 2.052584 4.768011 11.974270 43 H 3.976661 3.231294 2.076979 4.542172 11.801081 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550480 0.000000 15 C 4.198951 3.791061 2.563538 1.563796 0.000000 16 C 4.365920 3.996517 3.598222 2.565561 1.398677 17 C 4.873999 5.004514 4.741061 3.835808 2.398103 18 C 5.270302 5.757653 5.120947 4.365376 2.801596 19 C 5.105961 5.599886 4.452515 3.869121 2.433917 20 C 4.557793 4.674557 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832789 5.511580 3.558635 2.568484 3.623119 23 C 8.806757 7.150864 5.608726 4.726773 5.850216 24 C 9.018015 7.588896 5.663286 4.791092 5.769573 25 C 10.383193 9.013998 6.984053 6.162054 7.047043 26 C 11.483541 9.973587 8.098747 7.293736 8.254255 27 C 12.751986 11.297889 9.336193 8.555079 9.452109 28 C 13.025020 11.745185 9.600071 8.841483 9.607148 29 C 12.072587 10.949563 8.686547 7.940474 8.598338 30 C 10.728842 9.580176 7.345173 6.566667 7.266914 31 C 14.399537 13.153280 10.973181 10.236596 10.961727 32 H 1.081832 3.133811 4.456764 5.287653 4.952569 33 H 3.149742 1.080257 2.848565 3.379699 4.186242 34 H 4.510353 3.770169 3.836837 2.794748 2.180994 35 H 6.058941 6.715664 6.196103 5.450860 3.887393 36 H 5.965134 5.257544 2.898516 2.195695 2.671528 37 H 9.627622 7.863181 6.518312 5.672257 6.813105 38 H 11.450053 9.802991 8.139303 7.338528 8.390987 39 H 13.614242 12.077116 10.213827 9.440721 10.382361 40 H 12.469278 11.495551 9.142877 8.436452 8.971720 41 H 10.032979 9.047058 6.716719 5.959258 6.533971 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550480 4.681612 4.983573 4.278510 3.001581 22 C 4.499930 5.668783 6.090602 5.496085 4.297565 23 C 6.443786 7.635989 8.236324 7.802404 6.666593 24 C 6.553995 7.637318 8.006604 7.404611 6.311726 25 C 7.861126 8.855493 9.106014 8.442833 7.428724 26 C 8.979278 10.010525 10.355324 9.762079 8.738478 27 C 10.206594 11.175004 11.429599 10.791956 9.825504 28 C 10.447753 11.314683 11.399068 10.667034 9.783481 29 C 9.510879 10.313174 10.282496 9.478835 8.638433 30 C 8.184694 9.044018 9.080688 8.295740 7.386435 31 C 11.808064 12.627158 12.650822 11.898879 11.068172 32 H 5.022142 5.272514 5.522899 5.428708 5.117092 33 H 4.326489 5.477621 6.377169 6.269670 5.258945 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848332 3.905028 2.692915 37 H 7.302583 8.501458 9.180701 8.817288 7.695646 38 H 9.020671 10.120562 10.603172 10.099119 9.031829 39 H 11.085680 12.078571 12.394025 11.799283 10.821068 40 H 9.929213 10.633744 10.463085 9.594562 8.846513 41 H 7.523097 8.313488 8.235888 7.376951 6.508098 42 H 4.065661 5.020356 5.102613 4.185223 2.931016 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024017 4.730657 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220159 4.265429 2.794416 29 C 6.476243 5.552763 4.974253 3.757488 2.422286 30 C 5.109651 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815416 9.847627 10.014191 11.360385 33 H 4.654046 5.271176 6.595632 7.207321 8.651505 34 H 3.879032 4.603662 6.250457 6.590821 7.961116 35 H 6.020369 7.086604 9.181389 8.919308 9.958128 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944459 38 H 6.206901 4.845773 2.715189 2.748220 2.168154 39 H 8.157888 6.876987 5.059204 4.653513 3.405155 40 H 6.958287 6.195209 5.919934 4.625466 3.406385 41 H 4.481715 3.781777 4.074657 2.669610 2.150343 42 H 2.694569 3.884270 6.082666 5.894701 7.090497 43 H 2.764275 3.470893 5.186832 5.365394 6.680050 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492298 13.744745 13.969751 12.973690 11.643785 33 H 9.496673 10.848669 11.411929 10.726925 9.359053 34 H 8.963633 10.245807 10.627429 9.804451 8.458996 35 H 11.203602 12.232552 12.149261 11.015984 9.868419 36 H 6.254932 7.328238 7.317986 6.226438 4.926351 37 H 2.887013 4.220743 5.270105 5.310311 4.321359 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291654 9.443223 9.555966 8.539666 7.252177 43 H 7.685586 8.936920 9.298525 8.492764 7.167835 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830311 4.165823 0.000000 34 H 12.014266 5.238747 3.876450 0.000000 35 H 13.357985 6.163870 7.358643 4.263467 0.000000 36 H 8.635853 6.801138 5.435129 4.512534 5.832781 37 H 6.601867 10.683924 7.201692 6.999937 10.110646 38 H 4.578028 12.488257 9.222509 8.875662 11.479584 39 H 2.673873 14.626064 11.561765 11.056331 13.198284 40 H 2.675617 13.320574 11.359752 10.323193 11.138696 41 H 4.594959 10.902178 8.938103 7.912115 9.009891 42 H 10.879795 4.589836 3.830850 4.538328 6.140695 43 H 10.673390 5.132858 2.757833 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610165 2.214331 0.000000 39 H 8.328860 4.661462 2.450467 0.000000 40 H 6.550765 6.335728 4.962030 4.307555 0.000000 41 H 4.118730 4.806706 4.304431 4.960357 2.477848 42 H 2.674340 7.055743 8.462799 10.374466 8.879937 43 H 3.312452 6.014272 7.645603 9.756625 9.027425 41 42 43 41 H 0.000000 42 H 6.516990 0.000000 43 H 6.661091 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149176 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049707004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000045 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 4.00D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2908 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3206 994. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000455 -0.000000050 -0.000000082 2 9 -0.000001387 0.000000991 0.000000601 3 9 0.000000226 -0.000000119 -0.000000057 4 8 -0.000000942 -0.000000077 -0.000000213 5 1 -0.000001006 0.000000215 0.000000008 6 7 -0.000001742 -0.000000596 -0.000000829 7 7 -0.000000898 -0.000000551 -0.000000668 8 7 -0.000000974 -0.000000580 -0.000000656 9 7 0.000000484 -0.000000021 0.000000081 10 7 0.000002668 0.000000197 0.000000637 11 6 -0.000001390 -0.000000612 -0.000000741 12 6 -0.000001414 -0.000000600 -0.000000761 13 6 -0.000000542 -0.000000553 -0.000000526 14 6 -0.000000534 -0.000000081 -0.000000229 15 6 -0.000000495 0.000000110 0.000000118 16 6 -0.000000954 0.000000478 0.000000224 17 6 -0.000000992 0.000000729 0.000000437 18 6 -0.000000593 0.000000710 0.000000515 19 6 -0.000000171 0.000000517 0.000000363 20 6 -0.000000147 0.000000194 0.000000117 21 6 -0.000000036 -0.000000082 -0.000000084 22 6 0.000000028 -0.000000054 -0.000000007 23 6 0.000000020 0.000000017 -0.000000060 24 6 0.000000478 -0.000000003 0.000000116 25 6 0.000000943 0.000000054 0.000000184 26 6 0.000000945 0.000000052 0.000000185 27 6 0.000001377 0.000000095 0.000000322 28 6 0.000001840 0.000000117 0.000000434 29 6 0.000001845 0.000000125 0.000000438 30 6 0.000001406 0.000000067 0.000000312 31 6 0.000002295 0.000000155 0.000000518 32 1 -0.000001491 -0.000000609 -0.000000772 33 1 -0.000001563 -0.000000589 -0.000000772 34 1 -0.000001287 0.000000471 0.000000186 35 1 -0.000000607 0.000000972 0.000000724 36 1 0.000000302 -0.000000090 -0.000000024 37 1 -0.000000116 0.000000016 -0.000000031 38 1 0.000000601 0.000000019 0.000000129 39 1 0.000001388 0.000000083 0.000000310 40 1 0.000002192 0.000000153 0.000000512 41 1 0.000001395 0.000000090 0.000000321 42 1 -0.000000180 -0.000000617 -0.000000561 43 1 -0.000000518 -0.000000743 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000012 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 60 DE= 2.36D-11 DEPred=-2.04D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00343 0.00494 0.00635 0.01016 Eigenvalues --- 0.01143 0.01483 0.01525 0.01701 0.01787 Eigenvalues --- 0.01812 0.01831 0.01878 0.02051 0.02065 Eigenvalues --- 0.02089 0.02095 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02180 0.02201 0.02211 0.02225 Eigenvalues --- 0.02303 0.02395 0.02414 0.02471 0.02500 Eigenvalues --- 0.02523 0.04095 0.04641 0.04841 0.05101 Eigenvalues --- 0.05480 0.06266 0.06653 0.07168 0.07352 Eigenvalues --- 0.07486 0.08463 0.09362 0.11463 0.12710 Eigenvalues --- 0.14773 0.15653 0.15827 0.15919 0.15973 Eigenvalues --- 0.15997 0.16006 0.16010 0.16027 0.16085 Eigenvalues --- 0.16184 0.16358 0.18687 0.20905 0.22015 Eigenvalues --- 0.22464 0.22970 0.23091 0.23492 0.23769 Eigenvalues --- 0.23919 0.24146 0.24244 0.24726 0.25023 Eigenvalues --- 0.25128 0.25256 0.25469 0.25799 0.26267 Eigenvalues --- 0.27440 0.28381 0.31544 0.33350 0.34331 Eigenvalues --- 0.34383 0.34758 0.34987 0.35238 0.35324 Eigenvalues --- 0.35357 0.35395 0.35442 0.35570 0.35784 Eigenvalues --- 0.35846 0.35985 0.36284 0.36756 0.39776 Eigenvalues --- 0.39915 0.40564 0.41219 0.41729 0.42390 Eigenvalues --- 0.42967 0.43716 0.44821 0.45539 0.45690 Eigenvalues --- 0.46542 0.46586 0.46752 0.47394 0.48516 Eigenvalues --- 0.49149 0.50122 0.51436 0.51805 0.52180 Eigenvalues --- 0.53358 0.54024 0.54259 0.55684 0.57425 Eigenvalues --- 0.59751 0.66197 1.26409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.94685745D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36150 0.63850 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 -0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 -0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 -0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 -0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 -0.00000 0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 -0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 -0.00000 0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 -0.00000 0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 -0.00000 0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 -0.00000 0.00000 -0.00000 0.00000 2.65810 R34 2.04422 -0.00000 0.00000 -0.00000 0.00000 2.04422 R35 2.78023 -0.00000 0.00000 -0.00000 0.00000 2.78023 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 0.00000 -0.00000 0.00000 2.65045 R38 2.61953 0.00000 -0.00000 0.00000 0.00000 2.61953 R39 2.04925 -0.00000 -0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 -0.00000 -0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 -0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 -0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 0.00000 -0.00000 0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 -0.00000 -0.00000 0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 -0.00000 -0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 0.00000 -0.00000 0.00000 -0.00000 1.78766 A4 1.78568 -0.00000 -0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 -0.00000 0.00000 2.25391 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 0.00000 -0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 -0.00000 0.00000 1.90752 A18 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 0.00000 -0.00000 0.00000 1.83577 A22 1.95590 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -3.12981 D41 2.00260 0.00000 0.00000 0.00000 0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 0.00000 0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 0.00000 0.00000 -2.18309 D44 1.01229 -0.00000 0.00000 0.00000 0.00000 1.01229 D45 0.11203 -0.00000 -0.00000 -0.00000 -0.00000 0.11202 D46 -3.02588 -0.00000 -0.00000 -0.00000 -0.00000 -3.02588 D47 -1.93161 -0.00000 -0.00000 -0.00000 -0.00000 -1.93161 D48 1.21367 -0.00000 -0.00000 -0.00000 -0.00000 1.21367 D49 2.25254 -0.00000 -0.00000 -0.00000 -0.00000 2.25253 D50 -0.88537 -0.00000 -0.00000 -0.00000 -0.00000 -0.88537 D51 -3.11150 -0.00000 -0.00000 -0.00000 -0.00000 -3.11150 D52 -0.02702 -0.00000 -0.00000 -0.00000 -0.00000 -0.02702 D53 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D54 3.06296 0.00000 0.00000 -0.00000 0.00000 3.06296 D55 0.05263 0.00000 0.00000 0.00000 0.00000 0.05263 D56 -3.12650 0.00000 0.00000 0.00000 0.00000 -3.12650 D57 -3.03616 -0.00000 0.00000 0.00000 0.00000 -3.03616 D58 0.06789 0.00000 0.00000 0.00000 0.00000 0.06789 D59 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 -0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 -0.00000 0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12300 -0.00000 0.00000 0.00000 0.00000 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D77 -3.13072 0.00000 -0.00000 0.00000 -0.00000 -3.13072 D78 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D79 -3.08417 -0.00000 -0.00003 0.00000 -0.00003 -3.08420 D80 0.05772 -0.00000 -0.00003 0.00000 -0.00003 0.05770 D81 0.06793 -0.00000 -0.00003 0.00000 -0.00003 0.06790 D82 -3.07336 -0.00000 -0.00003 0.00000 -0.00003 -3.07339 D83 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13888 D84 0.00762 -0.00000 -0.00000 0.00000 -0.00000 0.00762 D85 0.00241 0.00000 -0.00000 0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 -0.00000 0.00000 -0.00000 -3.13427 D87 3.13911 0.00000 -0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D93 3.13598 -0.00000 0.00000 -0.00000 0.00000 3.13599 D94 -0.00409 0.00000 0.00000 -0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 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=-3.880987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190281 5.354457 7.722092 2 9 0 -0.344011 7.429783 1.434610 3 9 0 2.934380 10.161150 4.812043 4 8 0 2.704699 5.928747 5.037165 5 1 0 1.758411 5.737544 4.980422 6 7 0 5.193133 6.071993 1.651747 7 7 0 4.919349 8.139132 2.531007 8 7 0 4.746131 7.191227 3.479999 9 7 0 1.870568 7.727010 8.747129 10 7 0 -0.083974 9.144914 15.957696 11 6 0 5.185170 7.417343 1.457165 12 6 0 4.908818 5.969100 2.937714 13 6 0 4.398255 7.547536 4.833173 14 6 0 2.893240 7.321126 5.129240 15 6 0 2.002714 8.103246 4.109088 16 6 0 1.188289 7.402122 3.213859 17 6 0 0.434965 8.117593 2.294466 18 6 0 0.419852 9.513681 2.277651 19 6 0 1.253692 10.206745 3.140476 20 6 0 2.035004 9.495762 4.012568 21 6 0 2.540028 7.843623 6.467131 22 6 0 2.190744 7.122121 7.591761 23 6 0 1.766270 5.502503 9.344087 24 6 0 1.638431 6.849373 9.728966 25 6 0 1.271642 7.319079 11.074098 26 6 0 1.088856 6.426556 12.139416 27 6 0 0.740179 6.891740 13.397816 28 6 0 0.569739 8.267100 13.607347 29 6 0 0.752318 9.169071 12.548987 30 6 0 1.100399 8.693412 11.295572 31 6 0 0.209348 8.751037 14.903695 32 1 0 5.387084 7.879752 0.500207 33 1 0 4.812956 5.058640 3.511151 34 1 0 1.162587 6.319529 3.176739 35 1 0 -0.287907 10.011835 1.614661 36 1 0 2.549580 8.921496 6.592727 37 1 0 1.620476 4.619412 9.951617 38 1 0 1.220934 5.359267 12.000089 39 1 0 0.600836 6.196380 14.218084 40 1 0 0.620313 10.232789 12.714073 41 1 0 1.242805 9.382998 10.471287 42 1 0 4.653377 8.595540 4.974122 43 1 0 4.975037 6.932534 5.528052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089573 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801789 4.456078 4.580343 0.967078 0.000000 6 N 6.810364 5.705323 5.640092 4.204031 4.794710 7 N 6.492271 5.422935 3.637552 4.008903 4.664632 8 N 5.282182 5.490908 3.725215 2.861130 3.645674 9 N 2.604213 7.646282 4.747802 4.206347 4.261295 10 N 9.346923 14.626323 11.591754 11.720854 11.640666 11 C 7.243906 5.529241 4.883620 4.602722 5.194010 12 C 5.537012 5.655540 4.998480 3.044251 3.761827 13 C 4.246246 5.835511 2.995722 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543657 3.621257 2.365822 2.466284 2.532875 16 C 5.051839 2.348283 3.635280 2.791913 2.493311 17 C 6.338389 1.348791 4.094069 4.179131 3.824984 18 C 7.076405 2.374202 3.628390 5.068254 4.832796 19 C 6.738925 3.629622 2.370850 4.899400 4.859414 20 C 5.561932 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815084 2.875023 2.395552 2.693845 22 C 1.772462 6.665594 4.185155 2.866052 2.987149 23 C 1.683024 8.409965 6.603552 4.428534 4.369998 24 C 2.562588 8.547707 6.068235 4.898722 4.878446 25 C 3.992440 9.774575 7.074984 6.358556 6.314355 26 C 4.677102 10.846770 8.428733 7.300735 7.223173 27 C 6.056392 12.024278 9.445584 8.642175 8.556956 28 C 6.763569 12.235667 9.302490 9.136409 9.068375 29 C 6.318065 11.302939 8.099748 8.410646 8.370829 30 C 5.010611 10.045976 6.895932 7.027432 7.003660 31 C 8.187568 13.545042 10.547779 10.561274 10.485804 32 H 8.291700 5.824176 5.460079 5.620106 6.150500 33 H 4.969704 6.043893 5.590794 2.744185 3.456865 34 H 4.758965 2.556856 4.535584 2.447857 1.986702 35 H 8.070520 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099529 2.203553 3.376445 3.655547 37 H 2.415730 9.181329 7.671533 5.200167 5.097257 38 H 4.386447 10.879588 8.812603 7.142001 7.050369 39 H 6.740407 12.877547 10.470837 9.422693 9.321208 40 H 7.154216 11.662464 8.234204 9.044577 9.017309 41 H 4.968393 9.380542 5.957683 6.602929 6.610960 42 H 4.911497 6.233861 2.330741 3.303499 4.068048 43 H 3.880594 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007681 6.935782 6.024830 0.000000 10 N 15.554770 14.363871 13.521824 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014116 15.524618 12 C 1.321034 2.207841 1.346899 6.787526 14.301528 13 C 3.595904 2.433411 1.441892 4.662667 12.099463 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655152 12.075962 16 C 4.499802 3.863972 3.574010 5.584633 12.925221 17 C 5.218978 4.490670 4.566158 6.621961 13.711620 18 C 5.917869 4.711586 5.055307 6.866652 13.694286 19 C 5.901838 4.252472 4.626636 6.161508 12.930505 20 C 5.222015 3.514955 3.597877 5.056835 12.136690 21 C 5.776293 4.608857 3.770340 2.379110 9.932249 22 C 6.738017 5.838735 4.841628 1.342862 8.902522 23 C 8.440367 7.956870 6.791089 2.305574 7.773698 24 C 8.858989 8.014893 6.987435 1.337213 6.858080 25 C 10.281732 9.325377 8.352171 2.437192 5.387105 26 C 11.267741 10.484613 9.431112 3.716163 4.831590 27 C 12.588523 11.709355 10.700488 4.858431 3.508419 28 C 13.005023 11.900453 11.007403 5.060195 2.592689 29 C 12.168096 10.898846 10.104897 4.217126 3.509881 30 C 10.799336 9.576491 8.753919 2.832252 4.831356 31 C 14.409355 13.252997 12.390167 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572162 13.985494 34 H 4.316501 4.223883 3.700489 5.788910 13.148748 35 H 6.750225 5.609119 6.064393 7.794327 14.370657 36 H 6.286598 4.767123 4.184225 2.555249 9.730785 37 H 9.152142 8.850788 7.633203 3.342231 7.710921 38 H 11.107408 10.538948 9.400799 4.075535 5.629970 39 H 13.379742 12.609981 11.553340 5.821203 3.491284 40 H 12.672725 11.249886 10.561326 4.855792 3.492933 41 H 10.215289 8.838112 8.121285 2.471660 5.649576 42 H 4.206875 2.499571 2.052584 4.768013 11.974273 43 H 3.976661 3.231294 2.076979 4.542177 11.801088 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563796 0.000000 16 C 4.365921 3.996517 3.598223 2.565561 1.398677 17 C 4.874000 5.004514 4.741062 3.835808 2.398103 18 C 5.270302 5.757652 5.120948 4.365376 2.801596 19 C 5.105960 5.599884 4.452516 3.869121 2.433917 20 C 4.557791 4.674555 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492086 1.479092 2.432381 22 C 6.832790 5.511583 3.558637 2.568484 3.623117 23 C 8.806760 7.150870 5.608730 4.726773 5.850213 24 C 9.018017 7.588901 5.663290 4.791093 5.769569 25 C 10.383196 9.014003 6.984057 6.162054 7.047038 26 C 11.483550 9.973600 8.098759 7.293738 8.254247 27 C 12.751994 11.297901 9.336204 8.555080 9.452101 28 C 13.025022 11.745190 9.600075 8.841482 9.607143 29 C 12.072582 10.949561 8.686543 7.940472 8.598336 30 C 10.728837 9.580173 7.345167 6.566665 7.266913 31 C 14.399539 13.153285 10.973184 10.236595 10.961722 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510356 3.770171 3.836838 2.794748 2.180994 35 H 6.058941 6.715663 6.196104 5.450860 3.887393 36 H 5.965132 5.257544 2.898516 2.195695 2.671527 37 H 9.627626 7.863186 6.518316 5.672257 6.813102 38 H 11.450069 9.803011 8.139323 7.338532 8.390977 39 H 13.614255 12.077132 10.213843 9.440723 10.382351 40 H 12.469268 11.495544 9.142867 8.436449 8.971720 41 H 10.032968 9.047048 6.716705 5.959255 6.533974 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550478 4.681611 4.983571 4.278509 3.001581 22 C 4.499927 5.668779 6.090598 5.496082 4.297563 23 C 6.443780 7.635982 8.236317 7.802399 6.666590 24 C 6.553989 7.637310 8.006596 7.404605 6.311723 25 C 7.861119 8.855483 9.106004 8.442825 7.428719 26 C 8.979263 10.010505 10.355304 9.762065 8.738471 27 C 10.206580 11.174983 11.429579 10.791941 9.825497 28 C 10.447745 11.314671 11.399055 10.667024 9.783475 29 C 9.510878 10.313172 10.282492 9.478831 8.638429 30 C 8.184695 9.044018 9.080688 8.295738 7.386433 31 C 11.808055 12.627146 12.650808 11.898868 11.068165 32 H 5.022143 5.272515 5.522899 5.428706 5.117089 33 H 4.326488 5.477620 6.377168 6.269669 5.258943 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946943 4.857253 4.848331 3.905027 2.692915 37 H 7.302578 8.501451 9.180693 8.817283 7.695643 38 H 9.020651 10.120535 10.603146 10.099102 9.031821 39 H 11.085661 12.078545 12.393998 11.799265 10.821059 40 H 9.929216 10.633749 10.463089 9.594562 8.846511 41 H 7.523105 8.313499 8.235898 7.376956 6.508099 42 H 4.065662 5.020358 5.102615 4.185224 2.931017 43 H 4.462675 5.698482 6.162559 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024018 4.730658 3.021031 2.508202 1.401752 27 C 7.223569 5.988947 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220160 4.265430 2.794416 29 C 6.476241 5.552762 4.974255 3.757488 2.422286 30 C 5.109649 4.168455 3.799155 2.478752 1.402557 31 C 8.799494 7.748785 6.624668 5.695298 4.224309 32 H 6.611445 7.815416 9.847630 10.014193 11.360387 33 H 4.654047 5.271179 6.595639 7.207327 8.651512 34 H 3.879031 4.603659 6.250451 6.590815 7.961109 35 H 6.020367 7.086599 9.181380 8.919299 9.958116 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241121 2.944461 38 H 6.206904 4.845775 2.715190 2.748221 2.168154 39 H 8.157889 6.876988 5.059205 4.653513 3.405155 40 H 6.958284 6.195207 5.919935 4.625466 3.406385 41 H 4.481711 3.781775 4.074658 2.669610 2.150343 42 H 2.694569 3.884271 6.082669 5.894704 7.090501 43 H 2.764276 3.470897 5.186839 5.365401 6.680058 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492306 13.744752 13.969752 12.973685 11.643780 33 H 9.496687 10.848683 11.411936 10.726925 9.359052 34 H 8.963618 10.245793 10.627421 9.804450 8.458997 35 H 11.203578 12.232527 12.149246 11.015980 9.868418 36 H 6.254934 7.328239 7.317984 6.226434 4.926347 37 H 2.887014 4.220745 5.270108 5.310314 4.321362 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291667 9.443235 9.555969 8.539660 7.252169 43 H 7.685606 8.936939 9.298533 8.492761 7.167830 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830318 4.165823 0.000000 34 H 12.014258 5.238750 3.876450 0.000000 35 H 13.357968 6.163871 7.358642 4.263466 0.000000 36 H 8.635852 6.801136 5.435130 4.512533 5.832779 37 H 6.601870 10.683927 7.201698 6.999931 10.110638 38 H 4.578028 12.488272 9.222531 8.875641 11.479552 39 H 2.673873 14.626075 11.561783 11.056312 13.198251 40 H 2.675617 13.320564 11.359747 10.323198 11.138700 41 H 4.594959 10.902167 8.938095 7.912124 9.009903 42 H 10.879798 4.589836 3.830850 4.538329 6.140697 43 H 10.673398 5.132858 2.757833 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610169 2.214330 0.000000 39 H 8.328862 4.661463 2.450466 0.000000 40 H 6.550759 6.335732 4.962030 4.307555 0.000000 41 H 4.118723 4.806709 4.304431 4.960357 2.477848 42 H 2.674339 7.055746 8.462821 10.374483 8.879923 43 H 3.312452 6.014278 7.645634 9.756650 9.027414 41 42 43 41 H 0.000000 42 H 6.516972 0.000000 43 H 6.661074 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149174 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6051019593 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000029 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2490 2456. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2514 1728. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000443 -0.000000048 -0.000000127 2 9 -0.000001389 0.000000996 0.000000606 3 9 0.000000224 -0.000000120 -0.000000062 4 8 -0.000000941 -0.000000059 -0.000000217 5 1 -0.000001004 0.000000214 0.000000007 6 7 -0.000001725 -0.000000619 -0.000000817 7 7 -0.000000916 -0.000000575 -0.000000644 8 7 -0.000000954 -0.000000576 -0.000000658 9 7 0.000000492 -0.000000004 0.000000076 10 7 0.000002668 0.000000193 0.000000629 11 6 -0.000001386 -0.000000590 -0.000000749 12 6 -0.000001443 -0.000000588 -0.000000750 13 6 -0.000000519 -0.000000539 -0.000000549 14 6 -0.000000515 -0.000000127 -0.000000189 15 6 -0.000000542 0.000000197 0.000000058 16 6 -0.000000960 0.000000471 0.000000230 17 6 -0.000000975 0.000000729 0.000000455 18 6 -0.000000580 0.000000736 0.000000524 19 6 -0.000000164 0.000000435 0.000000361 20 6 -0.000000165 0.000000184 0.000000125 21 6 -0.000000036 -0.000000084 -0.000000072 22 6 0.000000036 -0.000000041 -0.000000037 23 6 -0.000000006 -0.000000009 -0.000000003 24 6 0.000000478 0.000000013 0.000000091 25 6 0.000000944 0.000000046 0.000000207 26 6 0.000000951 0.000000047 0.000000210 27 6 0.000001395 0.000000087 0.000000314 28 6 0.000001838 0.000000126 0.000000422 29 6 0.000001833 0.000000122 0.000000426 30 6 0.000001388 0.000000092 0.000000318 31 6 0.000002294 0.000000163 0.000000537 32 1 -0.000001487 -0.000000606 -0.000000779 33 1 -0.000001562 -0.000000591 -0.000000778 34 1 -0.000001281 0.000000474 0.000000182 35 1 -0.000000601 0.000000972 0.000000721 36 1 0.000000306 -0.000000099 -0.000000029 37 1 -0.000000110 -0.000000002 -0.000000012 38 1 0.000000609 0.000000015 0.000000119 39 1 0.000001394 0.000000084 0.000000314 40 1 0.000002182 0.000000152 0.000000509 41 1 0.000001387 0.000000087 0.000000314 42 1 -0.000000185 -0.000000622 -0.000000561 43 1 -0.000000529 -0.000000739 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000023 RMS 0.000000005 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 61 DE= 9.09D-13 DEPred=-3.88D-12 R=-2.34D-01 Trust test=-2.34D-01 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00042 0.00331 0.00495 0.00614 0.01013 Eigenvalues --- 0.01136 0.01481 0.01525 0.01701 0.01787 Eigenvalues --- 0.01800 0.01826 0.01879 0.02051 0.02064 Eigenvalues --- 0.02087 0.02096 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02181 0.02201 0.02212 0.02230 Eigenvalues --- 0.02303 0.02394 0.02414 0.02469 0.02499 Eigenvalues --- 0.02523 0.04101 0.04642 0.04843 0.05098 Eigenvalues --- 0.05479 0.06229 0.06650 0.07110 0.07351 Eigenvalues --- 0.07485 0.08463 0.09352 0.11406 0.12699 Eigenvalues --- 0.14755 0.15649 0.15806 0.15917 0.15973 Eigenvalues --- 0.15997 0.16006 0.16011 0.16027 0.16085 Eigenvalues --- 0.16187 0.16342 0.18675 0.20807 0.22013 Eigenvalues --- 0.22467 0.22954 0.23083 0.23500 0.23770 Eigenvalues --- 0.23913 0.24150 0.24247 0.24723 0.25032 Eigenvalues --- 0.25129 0.25258 0.25473 0.25801 0.26280 Eigenvalues --- 0.27434 0.28384 0.31541 0.33332 0.34316 Eigenvalues --- 0.34383 0.34759 0.34987 0.35238 0.35323 Eigenvalues --- 0.35356 0.35393 0.35441 0.35571 0.35786 Eigenvalues --- 0.35847 0.35980 0.36304 0.36771 0.39776 Eigenvalues --- 0.39890 0.40642 0.41216 0.41734 0.42391 Eigenvalues --- 0.42973 0.43701 0.44806 0.45538 0.45702 Eigenvalues --- 0.46549 0.46597 0.46750 0.47393 0.48529 Eigenvalues --- 0.49152 0.50124 0.51442 0.51858 0.52195 Eigenvalues --- 0.53356 0.54036 0.54266 0.55682 0.57421 Eigenvalues --- 0.59740 0.66173 1.26420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-7.48963994D-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= 4.20857704D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 -0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 -0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 -0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 -0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 -0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 -0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 -0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 -0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 -0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 -0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 -0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93388 -0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A26 1.85190 -0.00000 0.00000 0.00000 0.00000 1.85190 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 -0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 0.00000 0.00000 0.00000 0.00000 2.14214 A39 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 A40 2.04603 -0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 A45 2.01183 0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 0.00000 0.00000 0.00000 0.00000 1.96698 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A49 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A51 2.23415 0.00000 0.00000 -0.00000 -0.00000 2.23415 A52 1.99519 0.00000 0.00000 0.00000 0.00000 1.99519 A53 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A54 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 A55 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A56 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08057 -0.00000 0.00000 0.00000 0.00000 2.08057 A58 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A59 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A60 2.06866 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.09503 0.00000 0.00000 -0.00000 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0.00000 0.01008 D27 -3.07963 0.00000 0.00000 0.00000 0.00000 -3.07963 D28 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00883 D29 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 1.14124 -0.00000 0.00000 -0.00000 -0.00000 1.14124 D31 -0.97579 -0.00000 0.00000 -0.00000 -0.00000 -0.97579 D32 -3.02513 -0.00000 0.00000 -0.00000 -0.00000 -3.02514 D33 -3.05036 0.00000 0.00000 -0.00000 -0.00000 -3.05036 D34 1.11580 -0.00000 0.00000 -0.00000 -0.00000 1.11579 D35 -0.93354 -0.00000 0.00000 -0.00000 -0.00000 -0.93355 D36 -0.96168 0.00000 0.00000 -0.00000 -0.00000 -0.96168 D37 -3.07872 -0.00000 0.00000 -0.00000 -0.00000 -3.07872 D38 1.15513 0.00000 0.00000 -0.00000 -0.00000 1.15513 D39 -0.04201 0.00000 0.00000 -0.00000 -0.00000 -0.04201 D40 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D41 2.00260 -0.00000 0.00000 -0.00000 -0.00000 2.00260 D42 -1.08520 0.00000 0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 -0.00000 0.00000 -0.00000 -0.00000 -2.18309 D44 1.01229 0.00000 0.00000 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D63 -3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 -0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 0.00000 0.00000 -0.03856 D71 0.07740 0.00000 0.00000 -0.00000 -0.00000 0.07740 D72 -3.12300 0.00000 0.00000 -0.00001 -0.00001 -3.12301 D73 -3.06783 0.00000 0.00000 -0.00000 -0.00000 -3.06783 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13072 -0.00000 0.00000 0.00001 0.00001 -3.13072 D78 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D79 -3.08420 0.00000 0.00000 0.00005 0.00005 -3.08415 D80 0.05770 0.00000 0.00000 0.00005 0.00005 0.05774 D81 0.06790 0.00000 0.00000 0.00005 0.00005 0.06795 D82 -3.07339 0.00000 0.00000 0.00005 0.00005 -3.07334 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00763 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 0.00001 0.00001 -3.13427 D87 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13599 -0.00000 0.00000 -0.00000 -0.00000 3.13598 D94 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.298559D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190259 5.354459 7.722087 2 9 0 -0.343998 7.429806 1.434589 3 9 0 2.934386 10.161151 4.812047 4 8 0 2.704680 5.928749 5.037162 5 1 0 1.758391 5.737552 4.980416 6 7 0 5.193133 6.071977 1.651759 7 7 0 4.919356 8.139119 2.531015 8 7 0 4.746128 7.191216 3.480007 9 7 0 1.870560 7.727013 8.747128 10 7 0 -0.083956 9.144905 15.957705 11 6 0 5.185179 7.417326 1.457175 12 6 0 4.908811 5.969087 2.937724 13 6 0 4.398248 7.547528 4.833179 14 6 0 2.893229 7.321127 5.129239 15 6 0 2.002714 8.103254 4.109082 16 6 0 1.188290 7.402134 3.213848 17 6 0 0.434976 8.117611 2.294451 18 6 0 0.419872 9.513698 2.277636 19 6 0 1.253710 10.206758 3.140467 20 6 0 2.035012 9.495769 4.012565 21 6 0 2.540016 7.843625 6.467129 22 6 0 2.190730 7.122123 7.591759 23 6 0 1.766254 5.502505 9.344084 24 6 0 1.638424 6.849375 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088913 6.426559 12.139429 27 6 0 0.740241 6.891740 13.397832 28 6 0 0.569748 8.267096 13.607352 29 6 0 0.752268 9.169064 12.548980 30 6 0 1.100345 8.693407 11.295563 31 6 0 0.209362 8.751030 14.903703 32 1 0 5.387100 7.879734 0.500217 33 1 0 4.812941 5.058628 3.511161 34 1 0 1.162583 6.319542 3.176727 35 1 0 -0.287879 10.011858 1.614641 36 1 0 2.549573 8.921498 6.592726 37 1 0 1.620455 4.619414 9.951614 38 1 0 1.221038 5.359274 12.000110 39 1 0 0.600944 6.196383 14.218110 40 1 0 0.620221 10.232778 12.714059 41 1 0 1.242706 9.382991 10.471269 42 1 0 4.653375 8.595531 4.974128 43 1 0 4.975023 6.932524 5.528061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089581 0.000000 3 F 5.668012 5.441992 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801791 4.456080 4.580343 0.967079 0.000000 6 N 6.810358 5.705320 5.640098 4.204030 4.794711 7 N 6.492267 5.422930 3.637558 4.008902 4.664632 8 N 5.282176 5.490906 3.725219 2.861129 3.645674 9 N 2.604214 7.646295 4.747802 4.206347 4.261297 10 N 9.346922 14.626350 11.591758 11.720854 11.640669 11 C 7.243900 5.529237 4.883626 4.602721 5.194011 12 C 5.537005 5.655539 4.998484 3.044250 3.761828 13 C 4.246241 5.835509 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543661 3.621257 2.365822 2.466284 2.532876 16 C 5.051845 2.348283 3.635281 2.791913 2.493313 17 C 6.338396 1.348791 4.094069 4.179131 3.824986 18 C 7.076412 2.374202 3.628390 5.068254 4.832798 19 C 6.738930 3.629621 2.370850 4.899400 4.859415 20 C 5.561934 4.071100 1.375056 3.771192 3.890688 21 C 2.809484 5.815088 2.875022 2.395552 2.693844 22 C 1.772463 6.665602 4.185154 2.866052 2.987150 23 C 1.683024 8.409980 6.603551 4.428533 4.370001 24 C 2.562588 8.547723 6.068234 4.898721 4.878448 25 C 3.992440 9.774595 7.074984 6.358556 6.314358 26 C 4.677100 10.846812 8.428730 7.300734 7.223184 27 C 6.056390 12.024320 9.445583 8.642174 8.556966 28 C 6.763568 12.235692 9.302492 9.136409 9.068378 29 C 6.318064 11.302943 8.099754 8.410646 8.370826 30 C 5.010610 10.045975 6.895938 7.027432 7.003655 31 C 8.187567 13.545068 10.547783 10.561274 10.485807 32 H 8.291695 5.824171 5.460086 5.620105 6.150500 33 H 4.969695 6.043893 5.590797 2.744185 3.456866 34 H 4.758971 2.556857 4.535584 2.447857 1.986704 35 H 8.070529 2.588930 4.541881 6.110715 5.812517 36 H 3.758767 6.099531 2.203552 3.376445 3.655547 37 H 2.415731 9.181344 7.671533 5.200167 5.097260 38 H 4.386444 10.879645 8.812596 7.141999 7.050386 39 H 6.740406 12.877603 10.470834 9.422693 9.321223 40 H 7.154215 11.662453 8.234214 9.044577 9.017301 41 H 4.968393 9.380520 5.957693 6.602929 6.610947 42 H 4.911493 6.233858 2.330742 3.303499 4.068048 43 H 3.880586 6.730214 3.885989 2.530415 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007678 6.935780 6.024826 0.000000 10 N 15.554763 14.363870 13.521818 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014114 15.524616 12 C 1.321034 2.207841 1.346899 6.787522 14.301520 13 C 3.595904 2.433411 1.441892 4.662662 12.099457 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510355 3.316381 2.958694 4.655157 12.075972 16 C 4.499801 3.863969 3.574008 5.584642 12.925238 17 C 5.218978 4.490667 4.566156 6.621972 13.711643 18 C 5.917870 4.711584 5.055306 6.866664 13.694311 19 C 5.901840 4.252473 4.626637 6.161516 12.930525 20 C 5.222019 3.514958 3.597879 5.056840 12.136702 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738014 5.838733 4.841625 1.342862 8.902522 23 C 8.440359 7.956864 6.791081 2.305574 7.773696 24 C 8.858982 8.014889 6.987428 1.337213 6.858080 25 C 10.281725 9.325373 8.352164 2.437193 5.387104 26 C 11.267723 10.484597 9.431092 3.716162 4.831590 27 C 12.588506 11.709341 10.700470 4.858431 3.508419 28 C 13.005016 11.900450 11.007397 5.060196 2.592689 29 C 12.168100 10.898855 10.104903 4.217128 3.509881 30 C 10.799341 9.576501 8.753926 2.832255 4.831356 31 C 14.409348 13.252995 12.390161 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445882 33 H 2.151464 3.234414 2.133861 6.572155 13.985482 34 H 4.316498 4.223878 3.700485 5.788918 13.148762 35 H 6.750225 5.609116 6.064391 7.794340 14.370688 36 H 6.286600 4.767125 4.184226 2.555250 9.730788 37 H 9.152134 8.850783 7.633196 3.342231 7.710916 38 H 11.107379 10.538921 9.400767 4.075532 5.629971 39 H 13.379718 12.609960 11.553315 5.821202 3.491284 40 H 12.672737 11.249904 10.561341 4.855795 3.492933 41 H 10.215304 8.838133 8.121304 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768009 11.974268 43 H 3.976661 3.231293 2.076978 4.542168 11.801075 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198951 3.791062 2.563538 1.563796 0.000000 16 C 4.365919 3.996517 3.598221 2.565561 1.398677 17 C 4.873998 5.004513 4.741060 3.835808 2.398102 18 C 5.270302 5.757653 5.120947 4.365376 2.801596 19 C 5.105962 5.599886 4.452515 3.869121 2.433917 20 C 4.557794 4.674558 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432383 22 C 6.832788 5.511579 3.558633 2.568484 3.623121 23 C 8.806754 7.150861 5.608723 4.726772 5.850218 24 C 9.018013 7.588893 5.663283 4.791092 5.769575 25 C 10.383191 9.013994 6.984050 6.162054 7.047046 26 C 11.483534 9.973579 8.098738 7.293735 8.254260 27 C 12.751980 11.297881 9.336185 8.555078 9.452115 28 C 13.025019 11.745181 9.600068 8.841483 9.607152 29 C 12.072590 10.949564 8.686549 7.940475 8.598340 30 C 10.728845 9.580178 7.345176 6.566668 7.266915 31 C 14.399536 13.153276 10.973178 10.236596 10.961732 32 H 1.081832 3.133811 4.456764 5.287653 4.952569 33 H 3.149742 1.080257 2.848565 3.379700 4.186243 34 H 4.510351 3.770168 3.836836 2.794748 2.180994 35 H 6.058940 6.715663 6.196102 5.450860 3.887393 36 H 5.965135 5.257545 2.898516 2.195695 2.671529 37 H 9.627620 7.863177 6.518310 5.672257 6.813107 38 H 11.450043 9.802979 8.139289 7.338526 8.390993 39 H 13.614234 12.077106 10.213816 9.440720 10.382367 40 H 12.469284 11.495555 9.142883 8.436454 8.971721 41 H 10.032986 9.047064 6.716727 5.959261 6.533970 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681614 4.983574 4.278511 3.001582 22 C 4.499933 5.668786 6.090605 5.496087 4.297566 23 C 6.443790 7.635994 8.236329 7.802407 6.666595 24 C 6.554000 7.637324 8.006609 7.404615 6.311728 25 C 7.861132 8.855500 9.106022 8.442838 7.428727 26 C 8.979288 10.010539 10.355338 9.762089 8.738483 27 C 10.206605 11.175018 11.429614 10.791966 9.825510 28 C 10.447760 11.314692 11.399077 10.667041 9.783485 29 C 9.510881 10.313176 10.282499 9.478838 8.638435 30 C 8.184695 9.044019 9.080690 8.295742 7.386437 31 C 11.808070 12.627168 12.650832 11.898887 11.068176 32 H 5.022140 5.272512 5.522899 5.428708 5.117093 33 H 4.326489 5.477621 6.377169 6.269671 5.258945 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857255 4.848333 3.905028 2.692915 37 H 7.302587 8.501463 9.180706 8.817291 7.695648 38 H 9.020685 10.120580 10.603189 10.099131 9.031834 39 H 11.085693 12.078589 12.394043 11.799295 10.821074 40 H 9.929212 10.633742 10.463085 9.594563 8.846514 41 H 7.523092 8.313481 8.235883 7.376948 6.508097 42 H 4.065660 5.020355 5.102612 4.185222 2.931016 43 H 4.462674 5.698481 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024016 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815415 9.847625 10.014190 11.360384 33 H 4.654045 5.271174 6.595628 7.207317 8.651501 34 H 3.879033 4.603665 6.250461 6.590825 7.961122 35 H 6.020371 7.086607 9.181395 8.919316 9.958137 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944458 38 H 6.206898 4.845772 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481718 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884269 6.082663 5.894698 7.090494 43 H 2.764274 3.470891 5.186827 5.365389 6.680045 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492292 13.744740 13.969750 12.973694 11.643788 33 H 9.496663 10.848661 11.411924 10.726925 9.359054 34 H 8.963644 10.245817 10.627435 9.804452 8.458996 35 H 11.203619 12.232569 12.149273 11.015988 9.868420 36 H 6.254931 7.328237 7.317987 6.226440 4.926353 37 H 2.887013 4.220742 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291644 9.443215 9.555964 8.539670 7.252182 43 H 7.685573 8.936908 9.298520 8.492766 7.167838 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830307 4.165823 0.000000 34 H 12.014272 5.238745 3.876449 0.000000 35 H 13.357997 6.163869 7.358643 4.263467 0.000000 36 H 8.635854 6.801139 5.435130 4.512534 5.832782 37 H 6.601865 10.683922 7.201688 6.999941 10.110652 38 H 4.578029 12.488248 9.222495 8.875676 11.479605 39 H 2.673873 14.626056 11.561754 11.056344 13.198306 40 H 2.675617 13.320581 11.359755 10.323191 11.138695 41 H 4.594959 10.902185 8.938109 7.912110 9.009885 42 H 10.879793 4.589836 3.830850 4.538326 6.140694 43 H 10.673385 5.132858 2.757832 4.520975 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610162 2.214332 0.000000 39 H 8.328858 4.661461 2.450467 0.000000 40 H 6.550768 6.335726 4.962030 4.307555 0.000000 41 H 4.118734 4.806704 4.304431 4.960358 2.477848 42 H 2.674341 7.055740 8.462785 10.374454 8.879946 43 H 3.312451 6.014268 7.645583 9.756608 9.027432 41 42 43 41 H 0.000000 42 H 6.517002 0.000000 43 H 6.661102 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149177 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049031608 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 3.11D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3200 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2595 1220. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000459 -0.000000048 -0.000000069 2 9 -0.000001386 0.000000990 0.000000599 3 9 0.000000228 -0.000000115 -0.000000055 4 8 -0.000000949 -0.000000090 -0.000000206 5 1 -0.000000999 0.000000216 0.000000005 6 7 -0.000001745 -0.000000598 -0.000000837 7 7 -0.000000897 -0.000000562 -0.000000670 8 7 -0.000000976 -0.000000582 -0.000000656 9 7 0.000000494 -0.000000036 0.000000049 10 7 0.000002668 0.000000197 0.000000637 11 6 -0.000001388 -0.000000599 -0.000000742 12 6 -0.000001412 -0.000000594 -0.000000754 13 6 -0.000000548 -0.000000558 -0.000000524 14 6 -0.000000536 -0.000000044 -0.000000221 15 6 -0.000000491 0.000000075 0.000000130 16 6 -0.000000948 0.000000489 0.000000227 17 6 -0.000001000 0.000000719 0.000000432 18 6 -0.000000605 0.000000683 0.000000508 19 6 -0.000000170 0.000000593 0.000000364 20 6 -0.000000138 0.000000167 0.000000118 21 6 -0.000000041 -0.000000096 -0.000000080 22 6 0.000000027 -0.000000029 -0.000000001 23 6 0.000000028 0.000000009 -0.000000076 24 6 0.000000473 0.000000005 0.000000124 25 6 0.000000944 0.000000057 0.000000185 26 6 0.000000944 0.000000048 0.000000185 27 6 0.000001373 0.000000102 0.000000329 28 6 0.000001840 0.000000115 0.000000438 29 6 0.000001846 0.000000124 0.000000442 30 6 0.000001409 0.000000067 0.000000311 31 6 0.000002297 0.000000151 0.000000510 32 1 -0.000001491 -0.000000610 -0.000000772 33 1 -0.000001564 -0.000000590 -0.000000770 34 1 -0.000001288 0.000000475 0.000000186 35 1 -0.000000608 0.000000974 0.000000723 36 1 0.000000303 -0.000000100 -0.000000026 37 1 -0.000000119 0.000000014 -0.000000029 38 1 0.000000600 0.000000017 0.000000129 39 1 0.000001387 0.000000083 0.000000307 40 1 0.000002195 0.000000153 0.000000511 41 1 0.000001396 0.000000089 0.000000323 42 1 -0.000000177 -0.000000620 -0.000000561 43 1 -0.000000517 -0.000000740 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000755 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 0.000000017 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 62 DE= 9.00D-11 DEPred=-2.30D-12 R=-3.92D+01 Trust test=-3.92D+01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00037 0.00342 0.00494 0.00640 0.01015 Eigenvalues --- 0.01146 0.01483 0.01525 0.01701 0.01787 Eigenvalues --- 0.01812 0.01831 0.01877 0.02052 0.02065 Eigenvalues --- 0.02091 0.02096 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02180 0.02201 0.02212 0.02225 Eigenvalues --- 0.02304 0.02397 0.02414 0.02472 0.02500 Eigenvalues --- 0.02523 0.04097 0.04652 0.04844 0.05116 Eigenvalues --- 0.05480 0.06277 0.06653 0.07163 0.07353 Eigenvalues --- 0.07487 0.08462 0.09362 0.11497 0.12709 Eigenvalues --- 0.14755 0.15652 0.15828 0.15919 0.15975 Eigenvalues --- 0.15997 0.16006 0.16010 0.16028 0.16086 Eigenvalues --- 0.16184 0.16365 0.18687 0.20926 0.22015 Eigenvalues --- 0.22468 0.22971 0.23089 0.23490 0.23768 Eigenvalues --- 0.23918 0.24152 0.24246 0.24727 0.25024 Eigenvalues --- 0.25131 0.25259 0.25472 0.25799 0.26267 Eigenvalues --- 0.27444 0.28390 0.31547 0.33372 0.34340 Eigenvalues --- 0.34384 0.34758 0.34988 0.35238 0.35323 Eigenvalues --- 0.35357 0.35395 0.35442 0.35572 0.35786 Eigenvalues --- 0.35846 0.35988 0.36276 0.36752 0.39784 Eigenvalues --- 0.39922 0.40541 0.41220 0.41735 0.42390 Eigenvalues --- 0.43000 0.43719 0.44821 0.45540 0.45704 Eigenvalues --- 0.46544 0.46581 0.46764 0.47389 0.48531 Eigenvalues --- 0.49162 0.50136 0.51431 0.51796 0.52185 Eigenvalues --- 0.53369 0.54030 0.54268 0.55694 0.57425 Eigenvalues --- 0.59755 0.66207 1.26409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.88548572D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32809 0.67191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 -0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 -0.00000 0.00000 -0.00000 2.54885 R4 2.59848 0.00000 -0.00000 0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 -0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 -0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 0.00000 -0.00000 2.04437 R17 2.04139 0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R21 2.95515 -0.00000 -0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 -0.00000 0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 0.00000 -0.00000 0.00000 2.63857 R28 2.61855 0.00000 -0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 0.00000 2.05074 R33 2.65810 -0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04422 -0.00000 0.00000 0.00000 0.00000 2.04422 R35 2.78023 -0.00000 0.00000 -0.00000 0.00000 2.78023 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65045 -0.00000 0.00000 -0.00000 0.00000 2.65045 R38 2.61953 0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 -0.00000 -0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 -0.00000 -0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 -0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 -0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 0.00000 -0.00000 0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 0.00000 -0.00000 0.00000 1.55400 A2 1.90748 0.00000 -0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 0.00000 -0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 -0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 -0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 -0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 -0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 -0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 0.00000 -0.00000 0.00000 1.83577 A22 1.95590 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.06789 D59 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 -0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 0.00000 -0.00000 3.05220 D69 3.06469 0.00000 -0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 -0.00000 0.00000 0.07740 D72 -3.12301 -0.00000 0.00000 -0.00000 0.00000 -3.12300 D73 -3.06783 -0.00000 0.00000 -0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 -0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 0.00000 -0.00000 0.00354 D76 3.13518 0.00000 0.00000 0.00000 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0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 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=-5.506790D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190274 5.354458 7.722090 2 9 0 -0.344006 7.429790 1.434603 3 9 0 2.934382 10.161150 4.812044 4 8 0 2.704693 5.928747 5.037164 5 1 0 1.758404 5.737547 4.980420 6 7 0 5.193133 6.071988 1.651751 7 7 0 4.919351 8.139128 2.531010 8 7 0 4.746130 7.191223 3.480002 9 7 0 1.870565 7.727011 8.747128 10 7 0 -0.083968 9.144911 15.957699 11 6 0 5.185173 7.417338 1.457168 12 6 0 4.908816 5.969096 2.937717 13 6 0 4.398253 7.547534 4.833175 14 6 0 2.893236 7.321126 5.129240 15 6 0 2.002714 8.103248 4.109086 16 6 0 1.188289 7.402126 3.213856 17 6 0 0.434969 8.117598 2.294461 18 6 0 0.419859 9.513686 2.277646 19 6 0 1.253697 10.206749 3.140473 20 6 0 2.035007 9.495764 4.012567 21 6 0 2.540024 7.843624 6.467130 22 6 0 2.190739 7.122122 7.591760 23 6 0 1.766265 5.502504 9.344086 24 6 0 1.638429 6.849374 9.728966 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088874 6.426557 12.139420 27 6 0 0.740199 6.891740 13.397821 28 6 0 0.569742 8.267099 13.607349 29 6 0 0.752302 9.169069 12.548985 30 6 0 1.100382 8.693410 11.295569 31 6 0 0.209353 8.751035 14.903698 32 1 0 5.387089 7.879747 0.500211 33 1 0 4.812951 5.058637 3.511154 34 1 0 1.162586 6.319533 3.176735 35 1 0 -0.287898 10.011842 1.614655 36 1 0 2.549578 8.921496 6.592727 37 1 0 1.620469 4.619413 9.951616 38 1 0 1.220968 5.359269 12.000096 39 1 0 0.600871 6.196381 14.218093 40 1 0 0.620283 10.232786 12.714069 41 1 0 1.242773 9.382996 10.471281 42 1 0 4.653377 8.595537 4.974124 43 1 0 4.975032 6.932531 5.528055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089575 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801790 4.456078 4.580343 0.967078 0.000000 6 N 6.810362 5.705321 5.640094 4.204031 4.794711 7 N 6.492270 5.422933 3.637553 4.008903 4.664632 8 N 5.282180 5.490907 3.725216 2.861130 3.645674 9 N 2.604213 7.646286 4.747802 4.206347 4.261296 10 N 9.346923 14.626332 11.591756 11.720854 11.640667 11 C 7.243904 5.529239 4.883621 4.602722 5.194010 12 C 5.537010 5.655539 4.998481 3.044251 3.761827 13 C 4.246244 5.835510 2.995723 2.351643 3.204144 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543658 3.621257 2.365822 2.466284 2.532875 16 C 5.051841 2.348283 3.635280 2.791913 2.493312 17 C 6.338391 1.348791 4.094069 4.179131 3.824984 18 C 7.076407 2.374202 3.628390 5.068254 4.832797 19 C 6.738926 3.629622 2.370850 4.899400 4.859414 20 C 5.561932 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815085 2.875023 2.395552 2.693845 22 C 1.772462 6.665597 4.185155 2.866052 2.987149 23 C 1.683024 8.409970 6.603551 4.428533 4.369999 24 C 2.562588 8.547712 6.068235 4.898722 4.878447 25 C 3.992440 9.774581 7.074984 6.358556 6.314357 26 C 4.677101 10.846784 8.428732 7.300734 7.223177 27 C 6.056391 12.024292 9.445584 8.642175 8.556959 28 C 6.763569 12.235676 9.302490 9.136409 9.068377 29 C 6.318064 11.302941 8.099750 8.410646 8.370828 30 C 5.010611 10.045976 6.895934 7.027432 7.003658 31 C 8.187568 13.545051 10.547781 10.561274 10.485805 32 H 8.291698 5.824174 5.460081 5.620106 6.150500 33 H 4.969701 6.043893 5.590795 2.744185 3.456865 34 H 4.758967 2.556856 4.535584 2.447857 1.986702 35 H 8.070523 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099529 2.203553 3.376445 3.655547 37 H 2.415730 9.181334 7.671533 5.200167 5.097258 38 H 4.386446 10.879606 8.812601 7.142000 7.050375 39 H 6.740407 12.877565 10.470836 9.422693 9.321213 40 H 7.154216 11.662460 8.234207 9.044577 9.017307 41 H 4.968393 9.380535 5.957687 6.602929 6.610956 42 H 4.911496 6.233860 2.330742 3.303499 4.068048 43 H 3.880591 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007680 6.935781 6.024829 0.000000 10 N 15.554768 14.363871 13.521822 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014115 15.524617 12 C 1.321034 2.207841 1.346899 6.787525 14.301525 13 C 3.595904 2.433411 1.441892 4.662665 12.099461 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655154 12.075965 16 C 4.499801 3.863971 3.574010 5.584636 12.925227 17 C 5.218977 4.490669 4.566157 6.621964 13.711628 18 C 5.917869 4.711585 5.055306 6.866656 13.694294 19 C 5.901838 4.252472 4.626636 6.161510 12.930512 20 C 5.222016 3.514956 3.597877 5.056837 12.136694 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738016 5.838734 4.841627 1.342862 8.902522 23 C 8.440365 7.956868 6.791086 2.305574 7.773698 24 C 8.858987 8.014891 6.987433 1.337213 6.858080 25 C 10.281729 9.325375 8.352169 2.437193 5.387105 26 C 11.267735 10.484607 9.431106 3.716163 4.831590 27 C 12.588518 11.709350 10.700482 4.858431 3.508419 28 C 13.005021 11.900452 11.007401 5.060195 2.592689 29 C 12.168098 10.898849 10.104899 4.217127 3.509881 30 C 10.799337 9.576494 8.753921 2.832253 4.831356 31 C 14.409353 13.252996 12.390165 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572160 13.985490 34 H 4.316499 4.223882 3.700488 5.788913 13.148753 35 H 6.750224 5.609118 6.064392 7.794331 14.370668 36 H 6.286599 4.767124 4.184225 2.555249 9.730785 37 H 9.152140 8.850786 7.633201 3.342231 7.710919 38 H 11.107399 10.538939 9.400789 4.075534 5.629970 39 H 13.379734 12.609974 11.553332 5.821203 3.491284 40 H 12.672729 11.249892 10.561330 4.855793 3.492933 41 H 10.215294 8.838119 8.121291 2.471662 5.649576 42 H 4.206875 2.499572 2.052584 4.768012 11.974271 43 H 3.976661 3.231294 2.076979 4.542174 11.801084 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270065 1.550480 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365920 3.996517 3.598222 2.565561 1.398677 17 C 4.873999 5.004513 4.741061 3.835808 2.398103 18 C 5.270302 5.757652 5.120948 4.365376 2.801596 19 C 5.105960 5.599885 4.452516 3.869121 2.433917 20 C 4.557791 4.674556 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432381 22 C 6.832789 5.511582 3.558635 2.568484 3.623118 23 C 8.806758 7.150867 5.608728 4.726773 5.850214 24 C 9.018016 7.588899 5.663287 4.791093 5.769571 25 C 10.383194 9.014000 6.984054 6.162054 7.047041 26 C 11.483545 9.973593 8.098752 7.293737 8.254251 27 C 12.751990 11.297895 9.336198 8.555079 9.452106 28 C 13.025021 11.745187 9.600073 8.841482 9.607146 29 C 12.072585 10.949562 8.686545 7.940473 8.598337 30 C 10.728840 9.580175 7.345170 6.566666 7.266913 31 C 14.399538 13.153282 10.973182 10.236596 10.961725 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510354 3.770170 3.836837 2.794748 2.180994 35 H 6.058940 6.715663 6.196104 5.450860 3.887393 36 H 5.965133 5.257544 2.898516 2.195695 2.671528 37 H 9.627624 7.863183 6.518314 5.672257 6.813104 38 H 11.450061 9.803001 8.139312 7.338530 8.390982 39 H 13.614248 12.077124 10.213834 9.440722 10.382356 40 H 12.469273 11.495548 9.142872 8.436451 8.971721 41 H 10.032974 9.047054 6.716712 5.959257 6.533972 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550479 4.681612 4.983572 4.278510 3.001581 22 C 4.499929 5.668781 6.090600 5.496083 4.297564 23 C 6.443783 7.635986 8.236320 7.802401 6.666592 24 C 6.553993 7.637314 8.006600 7.404608 6.311725 25 C 7.861123 8.855489 9.106010 8.442830 7.428722 26 C 8.979271 10.010516 10.355315 9.762073 8.738475 27 C 10.206588 11.174995 11.429590 10.791949 9.825501 28 C 10.447750 11.314678 11.399062 10.667030 9.783479 29 C 9.510879 10.313174 10.282495 9.478833 8.638431 30 C 8.184695 9.044019 9.080688 8.295739 7.386434 31 C 11.808060 12.627153 12.650816 11.898875 11.068169 32 H 5.022142 5.272514 5.522899 5.428706 5.117090 33 H 4.326488 5.477620 6.377168 6.269669 5.258944 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848331 3.905027 2.692915 37 H 7.302581 8.501455 9.180697 8.817285 7.695645 38 H 9.020662 10.120549 10.603160 10.099111 9.031825 39 H 11.085671 12.078559 12.394013 11.799275 10.821064 40 H 9.929215 10.633747 10.463087 9.594562 8.846512 41 H 7.523101 8.313493 8.235893 7.376953 6.508098 42 H 4.065662 5.020357 5.102614 4.185224 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024017 4.730658 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419168 6.334501 5.220159 4.265429 2.794416 29 C 6.476242 5.552762 4.974254 3.757488 2.422286 30 C 5.109650 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748785 6.624667 5.695298 4.224309 32 H 6.611446 7.815416 9.847628 10.014192 11.360386 33 H 4.654046 5.271178 6.595636 7.207324 8.651509 34 H 3.879032 4.603661 6.250454 6.590818 7.961113 35 H 6.020368 7.086601 9.181385 8.919304 9.958123 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486786 1.081757 2.241121 2.944460 38 H 6.206902 4.845774 2.715190 2.748221 2.168154 39 H 8.157888 6.876987 5.059204 4.653513 3.405155 40 H 6.958286 6.195208 5.919935 4.625466 3.406385 41 H 4.481713 3.781776 4.074658 2.669610 2.150343 42 H 2.694569 3.884270 6.082667 5.894702 7.090498 43 H 2.764276 3.470895 5.186835 5.365397 6.680054 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492302 13.744748 13.969751 12.973688 11.643782 33 H 9.496680 10.848676 11.411932 10.726925 9.359053 34 H 8.963627 10.245801 10.627426 9.804451 8.458997 35 H 11.203591 12.232540 12.149255 11.015982 9.868419 36 H 6.254933 7.328238 7.317985 6.226436 4.926349 37 H 2.887014 4.220744 5.270107 5.310312 4.321361 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876025 3.396044 2.145502 1.084091 42 H 8.291659 9.443228 9.555967 8.539663 7.252173 43 H 7.685595 8.936929 9.298529 8.492762 7.167833 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830315 4.165823 0.000000 34 H 12.014263 5.238748 3.876450 0.000000 35 H 13.357977 6.163870 7.358642 4.263467 0.000000 36 H 8.635853 6.801137 5.435130 4.512534 5.832780 37 H 6.601868 10.683926 7.201695 6.999934 10.110642 38 H 4.578028 12.488264 9.222519 8.875653 11.479569 39 H 2.673873 14.626069 11.561774 11.056322 13.198269 40 H 2.675617 13.320569 11.359750 10.323196 11.138698 41 H 4.594959 10.902173 8.938100 7.912120 9.009897 42 H 10.879796 4.589836 3.830850 4.538328 6.140696 43 H 10.673394 5.132858 2.757833 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610167 2.214330 0.000000 39 H 8.328860 4.661462 2.450466 0.000000 40 H 6.550762 6.335730 4.962030 4.307555 0.000000 41 H 4.118726 4.806707 4.304431 4.960357 2.477848 42 H 2.674340 7.055744 8.462809 10.374474 8.879930 43 H 3.312452 6.014275 7.645617 9.756636 9.027420 41 42 43 41 H 0.000000 42 H 6.516981 0.000000 43 H 6.661083 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149175 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050544568 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 4.22D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3148 498. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2528 1381. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000442 -0.000000049 -0.000000131 2 9 -0.000001389 0.000000998 0.000000607 3 9 0.000000219 -0.000000123 -0.000000067 4 8 -0.000000938 -0.000000063 -0.000000216 5 1 -0.000001006 0.000000214 0.000000007 6 7 -0.000001726 -0.000000618 -0.000000819 7 7 -0.000000916 -0.000000579 -0.000000644 8 7 -0.000000955 -0.000000575 -0.000000657 9 7 0.000000493 -0.000000001 0.000000071 10 7 0.000002668 0.000000193 0.000000629 11 6 -0.000001387 -0.000000586 -0.000000751 12 6 -0.000001443 -0.000000587 -0.000000748 13 6 -0.000000520 -0.000000540 -0.000000551 14 6 -0.000000511 -0.000000121 -0.000000188 15 6 -0.000000548 0.000000205 0.000000053 16 6 -0.000000960 0.000000469 0.000000232 17 6 -0.000000977 0.000000733 0.000000454 18 6 -0.000000575 0.000000746 0.000000529 19 6 -0.000000166 0.000000415 0.000000359 20 6 -0.000000161 0.000000195 0.000000127 21 6 -0.000000034 -0.000000085 -0.000000083 22 6 0.000000033 -0.000000039 -0.000000032 23 6 -0.000000006 -0.000000011 0.000000003 24 6 0.000000474 0.000000009 0.000000098 25 6 0.000000945 0.000000047 0.000000207 26 6 0.000000950 0.000000047 0.000000210 27 6 0.000001395 0.000000085 0.000000313 28 6 0.000001838 0.000000126 0.000000423 29 6 0.000001834 0.000000122 0.000000425 30 6 0.000001389 0.000000091 0.000000318 31 6 0.000002294 0.000000163 0.000000539 32 1 -0.000001487 -0.000000607 -0.000000779 33 1 -0.000001562 -0.000000592 -0.000000778 34 1 -0.000001281 0.000000475 0.000000181 35 1 -0.000000600 0.000000971 0.000000722 36 1 0.000000306 -0.000000097 -0.000000028 37 1 -0.000000111 -0.000000003 -0.000000011 38 1 0.000000609 0.000000014 0.000000119 39 1 0.000001394 0.000000083 0.000000314 40 1 0.000002183 0.000000152 0.000000510 41 1 0.000001388 0.000000087 0.000000314 42 1 -0.000000185 -0.000000622 -0.000000560 43 1 -0.000000528 -0.000000740 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000025 RMS 0.000000005 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 63 DE= 1.27D-11 DEPred=-5.51D-12 R=-2.31D+00 Trust test=-2.31D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00042 0.00330 0.00496 0.00613 0.01010 Eigenvalues --- 0.01135 0.01480 0.01525 0.01701 0.01787 Eigenvalues --- 0.01799 0.01826 0.01879 0.02052 0.02064 Eigenvalues --- 0.02086 0.02099 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02182 0.02201 0.02213 0.02230 Eigenvalues --- 0.02303 0.02396 0.02414 0.02469 0.02499 Eigenvalues --- 0.02523 0.04104 0.04653 0.04846 0.05114 Eigenvalues --- 0.05480 0.06228 0.06651 0.07112 0.07352 Eigenvalues --- 0.07484 0.08463 0.09351 0.11408 0.12698 Eigenvalues --- 0.14757 0.15650 0.15804 0.15915 0.15974 Eigenvalues --- 0.15997 0.16006 0.16011 0.16028 0.16086 Eigenvalues --- 0.16186 0.16341 0.18673 0.20807 0.22013 Eigenvalues --- 0.22471 0.22954 0.23081 0.23500 0.23771 Eigenvalues --- 0.23912 0.24157 0.24251 0.24723 0.25033 Eigenvalues --- 0.25132 0.25261 0.25475 0.25801 0.26285 Eigenvalues --- 0.27437 0.28393 0.31550 0.33354 0.34314 Eigenvalues --- 0.34382 0.34759 0.34987 0.35238 0.35323 Eigenvalues --- 0.35356 0.35393 0.35441 0.35572 0.35786 Eigenvalues --- 0.35847 0.35985 0.36302 0.36772 0.39788 Eigenvalues --- 0.39895 0.40661 0.41218 0.41736 0.42391 Eigenvalues --- 0.42982 0.43701 0.44806 0.45538 0.45714 Eigenvalues --- 0.46549 0.46592 0.46758 0.47391 0.48540 Eigenvalues --- 0.49165 0.50144 0.51447 0.51868 0.52194 Eigenvalues --- 0.53361 0.54045 0.54268 0.55688 0.57421 Eigenvalues --- 0.59741 0.66201 1.26425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.97421829D-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= 4.22664456D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 -0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 -0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 -0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 -0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 -0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 -0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93388 -0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A26 1.85190 -0.00000 0.00000 0.00000 0.00000 1.85190 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 -0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 0.00000 0.00000 0.00000 0.00000 2.14214 A39 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 A40 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 A45 2.01183 0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 -0.00000 0.00000 0.00000 0.00000 1.96698 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A49 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A51 2.23415 0.00000 0.00000 -0.00000 -0.00000 2.23415 A52 1.99519 -0.00000 0.00000 0.00000 0.00000 1.99519 A53 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A54 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 A55 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A56 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A58 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A59 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A60 2.06866 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.09503 0.00000 0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 -0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A73 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08056 -0.00000 0.00000 -0.00000 -0.00000 3.08055 D3 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D4 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D5 -2.88444 0.00000 0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78185 -0.00000 0.00000 -0.00000 -0.00000 -0.78186 D7 1.29855 0.00000 0.00000 -0.00000 -0.00000 1.29855 D8 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D9 3.13606 -0.00000 0.00000 0.00000 0.00000 3.13606 D10 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D11 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D12 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D13 -3.11439 -0.00000 0.00000 -0.00000 -0.00000 -3.11439 D14 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D15 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D17 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D18 3.11282 0.00000 0.00000 0.00000 0.00000 3.11282 D19 -0.03058 0.00000 0.00000 0.00000 0.00000 -0.03058 D20 1.78150 0.00000 0.00000 -0.00000 -0.00000 1.78150 D21 -0.33489 0.00000 0.00000 0.00000 0.00000 -0.33489 D22 -2.41204 0.00000 0.00000 0.00000 0.00000 -2.41204 D23 -1.32248 0.00000 0.00000 -0.00000 -0.00000 -1.32248 D24 2.84432 -0.00000 0.00000 -0.00000 -0.00000 2.84432 D25 0.76717 0.00000 0.00000 -0.00000 -0.00000 0.76717 D26 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D27 -3.07963 0.00000 0.00000 0.00000 0.00000 -3.07963 D28 -0.00883 -0.00000 0.00000 -0.00000 -0.00000 -0.00883 D29 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 1.14124 0.00000 0.00000 -0.00000 -0.00000 1.14124 D31 -0.97579 -0.00000 0.00000 -0.00000 -0.00000 -0.97579 D32 -3.02513 -0.00000 0.00000 -0.00000 -0.00000 -3.02514 D33 -3.05036 0.00000 0.00000 -0.00000 -0.00000 -3.05036 D34 1.11580 -0.00000 0.00000 -0.00000 -0.00000 1.11579 D35 -0.93354 -0.00000 0.00000 -0.00000 -0.00000 -0.93355 D36 -0.96168 0.00000 0.00000 -0.00000 -0.00000 -0.96168 D37 -3.07872 -0.00000 0.00000 -0.00000 -0.00000 -3.07872 D38 1.15513 -0.00000 0.00000 -0.00000 -0.00000 1.15513 D39 -0.04201 0.00000 0.00000 -0.00000 -0.00000 -0.04201 D40 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D41 2.00260 -0.00000 0.00000 -0.00000 -0.00000 2.00260 D42 -1.08520 0.00000 0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 -0.00000 0.00000 -0.00000 -0.00000 -2.18309 D44 1.01229 0.00000 0.00000 -0.00000 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-3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 -0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 0.00000 0.00000 -0.03856 D71 0.07740 0.00000 0.00000 -0.00000 -0.00000 0.07740 D72 -3.12300 0.00000 0.00000 -0.00000 -0.00000 -3.12301 D73 -3.06783 0.00000 0.00000 -0.00000 -0.00000 -3.06783 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13072 -0.00000 0.00000 0.00000 0.00000 -3.13072 D78 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D79 -3.08418 0.00000 0.00000 0.00004 0.00004 -3.08414 D80 0.05771 0.00000 0.00000 0.00004 0.00004 0.05775 D81 0.06792 0.00000 0.00000 0.00004 0.00004 0.06796 D82 -3.07338 0.00000 0.00000 0.00004 0.00004 -3.07333 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00763 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13599 -0.00000 0.00000 -0.00000 -0.00000 3.13598 D94 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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 0.000027 0.000004 NO Predicted change in Energy=-1.600610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190256 5.354459 7.722087 2 9 0 -0.343995 7.429809 1.434585 3 9 0 2.934387 10.161152 4.812047 4 8 0 2.704677 5.928750 5.037162 5 1 0 1.758387 5.737553 4.980415 6 7 0 5.193133 6.071975 1.651761 7 7 0 4.919357 8.139117 2.531016 8 7 0 4.746128 7.191214 3.480009 9 7 0 1.870558 7.727013 8.747128 10 7 0 -0.083953 9.144904 15.957707 11 6 0 5.185180 7.417324 1.457177 12 6 0 4.908810 5.969085 2.937725 13 6 0 4.398246 7.547527 4.833180 14 6 0 2.893227 7.321127 5.129239 15 6 0 2.002714 8.103255 4.109081 16 6 0 1.188291 7.402136 3.213846 17 6 0 0.434978 8.117613 2.294448 18 6 0 0.419875 9.513701 2.277633 19 6 0 1.253713 10.206759 3.140466 20 6 0 2.035014 9.495770 4.012564 21 6 0 2.540014 7.843626 6.467129 22 6 0 2.190727 7.122124 7.591758 23 6 0 1.766252 5.502505 9.344083 24 6 0 1.638422 6.849376 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088922 6.426559 12.139431 27 6 0 0.740251 6.891741 13.397835 28 6 0 0.569749 8.267095 13.607353 29 6 0 0.752261 9.169063 12.548979 30 6 0 1.100337 8.693407 11.295561 31 6 0 0.209364 8.751030 14.903704 32 1 0 5.387102 7.879731 0.500219 33 1 0 4.812938 5.058627 3.511163 34 1 0 1.162582 6.319544 3.176725 35 1 0 -0.287875 10.011861 1.614638 36 1 0 2.549572 8.921498 6.592726 37 1 0 1.620451 4.619415 9.951613 38 1 0 1.221054 5.359276 12.000114 39 1 0 0.600961 6.196384 14.218114 40 1 0 0.620207 10.232777 12.714056 41 1 0 1.242691 9.382990 10.471266 42 1 0 4.653375 8.595529 4.974129 43 1 0 4.975020 6.932522 5.528063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089582 0.000000 3 F 5.668011 5.441992 0.000000 4 O 2.793432 4.952387 4.244605 0.000000 5 H 2.801791 4.456080 4.580343 0.967079 0.000000 6 N 6.810357 5.705320 5.640098 4.204030 4.794711 7 N 6.492266 5.422929 3.637558 4.008902 4.664632 8 N 5.282175 5.490905 3.725219 2.861129 3.645674 9 N 2.604214 7.646297 4.747802 4.206347 4.261297 10 N 9.346921 14.626354 11.591759 11.720854 11.640670 11 C 7.243900 5.529236 4.883627 4.602721 5.194011 12 C 5.537004 5.655538 4.998485 3.044250 3.761828 13 C 4.246240 5.835508 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543661 3.621257 2.365822 2.466284 2.532876 16 C 5.051846 2.348284 3.635280 2.791913 2.493314 17 C 6.338397 1.348791 4.094069 4.179131 3.824986 18 C 7.076413 2.374202 3.628390 5.068254 4.832798 19 C 6.738930 3.629621 2.370850 4.899400 4.859415 20 C 5.561934 4.071100 1.375056 3.771191 3.890688 21 C 2.809484 5.815088 2.875022 2.395552 2.693844 22 C 1.772463 6.665604 4.185154 2.866052 2.987150 23 C 1.683024 8.409982 6.603551 4.428533 4.370001 24 C 2.562588 8.547726 6.068234 4.898721 4.878449 25 C 3.992440 9.774598 7.074984 6.358556 6.314359 26 C 4.677100 10.846819 8.428729 7.300734 7.223186 27 C 6.056390 12.024327 9.445582 8.642174 8.556968 28 C 6.763568 12.235696 9.302493 9.136408 9.068379 29 C 6.318064 11.302944 8.099755 8.410646 8.370825 30 C 5.010610 10.045975 6.895939 7.027432 7.003654 31 C 8.187567 13.545073 10.547783 10.561274 10.485808 32 H 8.291694 5.824170 5.460087 5.620105 6.150500 33 H 4.969694 6.043893 5.590797 2.744185 3.456866 34 H 4.758972 2.556857 4.535584 2.447857 1.986705 35 H 8.070530 2.588930 4.541881 6.110715 5.812517 36 H 3.758767 6.099531 2.203552 3.376445 3.655547 37 H 2.415731 9.181347 7.671533 5.200167 5.097261 38 H 4.386444 10.879654 8.812595 7.141998 7.050389 39 H 6.740405 12.877612 10.470833 9.422692 9.321225 40 H 7.154215 11.662452 8.234216 9.044577 9.017299 41 H 4.968393 9.380516 5.957695 6.602929 6.610945 42 H 4.911493 6.233858 2.330743 3.303499 4.068048 43 H 3.880584 6.730214 3.885989 2.530415 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007677 6.935780 6.024826 0.000000 10 N 15.554762 14.363869 13.521817 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014113 15.524615 12 C 1.321034 2.207841 1.346899 6.787521 14.301518 13 C 3.595904 2.433411 1.441892 4.662661 12.099456 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510355 3.316381 2.958694 4.655158 12.075974 16 C 4.499800 3.863968 3.574008 5.584643 12.925240 17 C 5.218977 4.490666 4.566156 6.621974 13.711647 18 C 5.917870 4.711584 5.055305 6.866666 13.694316 19 C 5.901840 4.252473 4.626637 6.161518 12.930528 20 C 5.222019 3.514958 3.597879 5.056841 12.136704 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738014 5.838733 4.841625 1.342862 8.902523 23 C 8.440358 7.956863 6.791080 2.305574 7.773696 24 C 8.858981 8.014888 6.987427 1.337213 6.858080 25 C 10.281724 9.325372 8.352163 2.437193 5.387104 26 C 11.267720 10.484594 9.431089 3.716162 4.831590 27 C 12.588504 11.709338 10.700467 4.858430 3.508419 28 C 13.005015 11.900450 11.007396 5.060196 2.592689 29 C 12.168101 10.898856 10.104904 4.217129 3.509881 30 C 10.799341 9.576502 8.753927 2.832255 4.831355 31 C 14.409347 13.252995 12.390160 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572155 13.985481 34 H 4.316497 4.223877 3.700485 5.788920 13.148765 35 H 6.750224 5.609116 6.064391 7.794343 14.370694 36 H 6.286600 4.767126 4.184226 2.555250 9.730788 37 H 9.152133 8.850782 7.633195 3.342231 7.710915 38 H 11.107374 10.538917 9.400762 4.075531 5.629971 39 H 13.379714 12.609956 11.553311 5.821202 3.491284 40 H 12.672739 11.249907 10.561343 4.855795 3.492933 41 H 10.215307 8.838137 8.121307 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768009 11.974267 43 H 3.976661 3.231293 2.076978 4.542167 11.801073 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198951 3.791062 2.563538 1.563796 0.000000 16 C 4.365918 3.996516 3.598221 2.565561 1.398677 17 C 4.873997 5.004513 4.741060 3.835808 2.398102 18 C 5.270301 5.757652 5.120947 4.365376 2.801596 19 C 5.105962 5.599886 4.452515 3.869121 2.433917 20 C 4.557794 4.674558 3.170793 2.590862 1.396230 21 C 5.681396 4.645620 2.492086 1.479092 2.432383 22 C 6.832787 5.511578 3.558632 2.568484 3.623121 23 C 8.806753 7.150860 5.608722 4.726772 5.850219 24 C 9.018012 7.588892 5.663281 4.791092 5.769576 25 C 10.383191 9.013993 6.984049 6.162054 7.047047 26 C 11.483532 9.973576 8.098735 7.293734 8.254262 27 C 12.751978 11.297878 9.336182 8.555077 9.452117 28 C 13.025018 11.745180 9.600067 8.841483 9.607153 29 C 12.072591 10.949565 8.686550 7.940475 8.598340 30 C 10.728846 9.580178 7.345177 6.566669 7.266915 31 C 14.399535 13.153275 10.973177 10.236596 10.961733 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186243 34 H 4.510350 3.770167 3.836836 2.794748 2.180994 35 H 6.058939 6.715663 6.196102 5.450860 3.887393 36 H 5.965135 5.257545 2.898516 2.195695 2.671529 37 H 9.627619 7.863176 6.518309 5.672257 6.813108 38 H 11.450039 9.802974 8.139284 7.338525 8.390996 39 H 13.614231 12.077102 10.213812 9.440719 10.382370 40 H 12.469286 11.495557 9.142886 8.436455 8.971721 41 H 10.032989 9.047066 6.716731 5.959262 6.533969 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681614 4.983575 4.278511 3.001582 22 C 4.499934 5.668788 6.090607 5.496088 4.297566 23 C 6.443791 7.635996 8.236331 7.802408 6.666596 24 C 6.554002 7.637326 8.006612 7.404617 6.311729 25 C 7.861134 8.855503 9.106025 8.442841 7.428728 26 C 8.979293 10.010544 10.355343 9.762092 8.738485 27 C 10.206609 11.175023 11.429619 10.791970 9.825512 28 C 10.447762 11.314695 11.399081 10.667044 9.783487 29 C 9.510882 10.313177 10.282500 9.478839 8.638436 30 C 8.184695 9.044019 9.080690 8.295743 7.386438 31 C 11.808073 12.627171 12.650836 11.898890 11.068178 32 H 5.022140 5.272512 5.522898 5.428708 5.117093 33 H 4.326489 5.477621 6.377169 6.269671 5.258946 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857255 4.848333 3.905029 2.692916 37 H 7.302589 8.501465 9.180707 8.817292 7.695649 38 H 9.020690 10.120587 10.603196 10.099135 9.031836 39 H 11.085698 12.078596 12.394050 11.799300 10.821077 40 H 9.929211 10.633742 10.463084 9.594563 8.846515 41 H 7.523090 8.313479 8.235881 7.376947 6.508097 42 H 4.065660 5.020355 5.102612 4.185222 2.931016 43 H 4.462674 5.698481 6.162558 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109654 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624665 5.695298 4.224309 32 H 6.611446 7.815415 9.847624 10.014189 11.360383 33 H 4.654045 5.271174 6.595627 7.207316 8.651500 34 H 3.879034 4.603666 6.250463 6.590827 7.961124 35 H 6.020371 7.086609 9.181397 8.919318 9.958141 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241120 2.944458 38 H 6.206897 4.845771 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481719 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884268 6.082662 5.894697 7.090493 43 H 2.764274 3.470890 5.186825 5.365387 6.680043 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492290 13.744738 13.969749 12.973695 11.643790 33 H 9.496660 10.848657 11.411923 10.726925 9.359054 34 H 8.963648 10.245822 10.627437 9.804452 8.458996 35 H 11.203626 12.232576 12.149278 11.015989 9.868421 36 H 6.254930 7.328237 7.317987 6.226441 4.926354 37 H 2.887013 4.220741 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291641 9.443211 9.555963 8.539671 7.252183 43 H 7.685567 8.936903 9.298518 8.492767 7.167840 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830305 4.165823 0.000000 34 H 12.014275 5.238744 3.876449 0.000000 35 H 13.358002 6.163868 7.358643 4.263467 0.000000 36 H 8.635855 6.801139 5.435130 4.512535 5.832783 37 H 6.601864 10.683921 7.201686 6.999942 10.110655 38 H 4.578029 12.488244 9.222490 8.875682 11.479614 39 H 2.673873 14.626053 11.561749 11.056349 13.198315 40 H 2.675617 13.320583 11.359757 10.323190 11.138694 41 H 4.594959 10.902188 8.938111 7.912108 9.009882 42 H 10.879792 4.589836 3.830850 4.538326 6.140694 43 H 10.673382 5.132858 2.757832 4.520975 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610161 2.214332 0.000000 39 H 8.328858 4.661461 2.450467 0.000000 40 H 6.550770 6.335725 4.962030 4.307555 0.000000 41 H 4.118736 4.806703 4.304431 4.960358 2.477848 42 H 2.674341 7.055739 8.462779 10.374450 8.879949 43 H 3.312451 6.014266 7.645574 9.756602 9.027435 41 42 43 41 H 0.000000 42 H 6.517006 0.000000 43 H 6.661106 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048788543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3029 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2832 1265. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 3 cycles NFock= 3 Conv=0.91D-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 -0.000000066 -0.000000243 2 9 -0.000001375 0.000001017 0.000000631 3 9 0.000000280 -0.000000107 -0.000000034 4 8 -0.000000904 -0.000000053 -0.000000200 5 1 -0.000001053 0.000000195 0.000000013 6 7 -0.000001723 -0.000000616 -0.000000932 7 7 -0.000000922 -0.000000681 -0.000000566 8 7 -0.000000963 -0.000000512 -0.000000703 9 7 0.000000497 0.000000167 -0.000000012 10 7 0.000002686 0.000000171 0.000000570 11 6 -0.000001386 -0.000000568 -0.000000757 12 6 -0.000001439 -0.000000503 -0.000000646 13 6 -0.000000544 -0.000000598 -0.000000606 14 6 -0.000000436 -0.000000008 -0.000000364 15 6 -0.000000614 0.000000186 0.000000030 16 6 -0.000000939 0.000000490 0.000000260 17 6 -0.000000917 0.000000884 0.000000460 18 6 -0.000000387 0.000001090 0.000000729 19 6 -0.000000254 -0.000000408 0.000000293 20 6 -0.000000362 0.000000494 -0.000000073 21 6 0.000000010 -0.000000060 -0.000000239 22 6 -0.000000016 -0.000000138 0.000000114 23 6 -0.000000005 -0.000000063 0.000000059 24 6 0.000000456 -0.000000085 0.000000224 25 6 0.000000927 0.000000110 0.000000231 26 6 0.000000931 0.000000026 0.000000226 27 6 0.000001378 0.000000009 0.000000315 28 6 0.000001865 0.000000055 0.000000354 29 6 0.000001867 0.000000187 0.000000362 30 6 0.000001423 0.000000078 0.000000269 31 6 0.000002226 0.000000253 0.000000772 32 1 -0.000001490 -0.000000614 -0.000000783 33 1 -0.000001563 -0.000000619 -0.000000768 34 1 -0.000001288 0.000000478 0.000000186 35 1 -0.000000590 0.000000917 0.000000763 36 1 0.000000299 -0.000000026 -0.000000004 37 1 -0.000000133 -0.000000059 0.000000024 38 1 0.000000593 -0.000000006 0.000000114 39 1 0.000001371 0.000000084 0.000000319 40 1 0.000002200 0.000000177 0.000000532 41 1 0.000001409 0.000000089 0.000000324 42 1 -0.000000183 -0.000000623 -0.000000545 43 1 -0.000000518 -0.000000746 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002686 RMS 0.000000763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000071 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 64 DE= -2.77D-11 DEPred=-1.60D-12 R= 1.73D+01 Trust test= 1.73D+01 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00030 0.00363 0.00497 0.00655 0.01021 Eigenvalues --- 0.01145 0.01485 0.01528 0.01700 0.01787 Eigenvalues --- 0.01819 0.01838 0.01886 0.02053 0.02065 Eigenvalues --- 0.02089 0.02102 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02181 0.02201 0.02212 0.02223 Eigenvalues --- 0.02308 0.02398 0.02417 0.02471 0.02502 Eigenvalues --- 0.02522 0.04103 0.04663 0.04849 0.05150 Eigenvalues --- 0.05489 0.06277 0.06655 0.07255 0.07365 Eigenvalues --- 0.07481 0.08463 0.09360 0.11257 0.12711 Eigenvalues --- 0.14815 0.15667 0.15832 0.15918 0.15983 Eigenvalues --- 0.15997 0.16006 0.16011 0.16028 0.16088 Eigenvalues --- 0.16178 0.16367 0.18777 0.21013 0.22015 Eigenvalues --- 0.22473 0.22950 0.23082 0.23494 0.23772 Eigenvalues --- 0.23919 0.24158 0.24249 0.24729 0.25026 Eigenvalues --- 0.25140 0.25261 0.25477 0.25799 0.26264 Eigenvalues --- 0.27455 0.28400 0.31555 0.33408 0.34310 Eigenvalues --- 0.34376 0.34755 0.34989 0.35238 0.35324 Eigenvalues --- 0.35356 0.35398 0.35441 0.35572 0.35773 Eigenvalues --- 0.35848 0.35995 0.36279 0.36763 0.39781 Eigenvalues --- 0.39950 0.40509 0.41275 0.41747 0.42391 Eigenvalues --- 0.42972 0.43699 0.44871 0.45539 0.45685 Eigenvalues --- 0.46530 0.46595 0.46776 0.47383 0.48512 Eigenvalues --- 0.49194 0.50357 0.51467 0.51904 0.52185 Eigenvalues --- 0.53313 0.54082 0.54274 0.55648 0.57413 Eigenvalues --- 0.59765 0.66257 1.26403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.90656777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14301 0.85699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 -0.00000 0.00000 -0.00000 3.34947 R2 3.18045 0.00000 -0.00000 0.00000 0.00000 3.18046 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 -0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 -0.00000 0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 -0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 0.00000 2.55576 R10 2.49614 0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 0.00000 2.72478 R13 2.53764 0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 -0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 -0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 -0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 0.00000 -0.00000 0.00000 2.65810 R34 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R35 2.78023 0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 0.00000 0.00000 -0.00000 0.00000 2.61953 R39 2.04925 0.00000 -0.00000 0.00000 -0.00000 2.04925 R40 2.64870 0.00000 -0.00000 0.00000 -0.00000 2.64870 R41 2.04909 0.00000 -0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 -0.00000 0.00000 0.00000 2.65034 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 -0.00000 0.00000 -0.00000 2.61743 R45 2.04944 0.00000 -0.00000 0.00000 -0.00000 2.04944 R46 2.04863 -0.00000 -0.00000 0.00000 -0.00000 2.04863 A1 1.55400 0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 0.00000 -0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 0.00000 -0.00000 0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 -0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 -0.00000 -0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12301 0.00000 0.00000 0.00000 0.00000 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 -0.00000 0.00000 -0.00000 0.00000 3.13518 D77 -3.13072 0.00000 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0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.584820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190271 5.354458 7.722090 2 9 0 -0.344005 7.429793 1.434601 3 9 0 2.934383 10.161150 4.812044 4 8 0 2.704691 5.928748 5.037164 5 1 0 1.758402 5.737547 4.980420 6 7 0 5.193133 6.071987 1.651752 7 7 0 4.919352 8.139127 2.531011 8 7 0 4.746130 7.191222 3.480003 9 7 0 1.870565 7.727011 8.747128 10 7 0 -0.083966 9.144911 15.957700 11 6 0 5.185174 7.417336 1.457169 12 6 0 4.908815 5.969094 2.937718 13 6 0 4.398252 7.547532 4.833175 14 6 0 2.893235 7.321126 5.129240 15 6 0 2.002714 8.103249 4.109085 16 6 0 1.188290 7.402127 3.213855 17 6 0 0.434970 8.117600 2.294460 18 6 0 0.419861 9.513688 2.277644 19 6 0 1.253700 10.206750 3.140472 20 6 0 2.035008 9.495765 4.012567 21 6 0 2.540023 7.843624 6.467130 22 6 0 2.190738 7.122122 7.591760 23 6 0 1.766263 5.502504 9.344086 24 6 0 1.638428 6.849374 9.728966 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088881 6.426557 12.139422 27 6 0 0.740206 6.891740 13.397823 28 6 0 0.569743 8.267099 13.607349 29 6 0 0.752296 9.169068 12.548984 30 6 0 1.100375 8.693410 11.295568 31 6 0 0.209354 8.751035 14.903698 32 1 0 5.387091 7.879745 0.500212 33 1 0 4.812949 5.058635 3.511154 34 1 0 1.162585 6.319534 3.176734 35 1 0 -0.287895 10.011845 1.614653 36 1 0 2.549577 8.921496 6.592727 37 1 0 1.620466 4.619413 9.951616 38 1 0 1.220980 5.359270 12.000099 39 1 0 0.600883 6.196382 14.218096 40 1 0 0.620272 10.232785 12.714066 41 1 0 1.242761 9.382995 10.471279 42 1 0 4.653377 8.595536 4.974125 43 1 0 4.975031 6.932529 5.528056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089576 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801790 4.456079 4.580343 0.967079 0.000000 6 N 6.810362 5.705321 5.640094 4.204031 4.794711 7 N 6.492270 5.422933 3.637553 4.008903 4.664632 8 N 5.282180 5.490907 3.725216 2.861130 3.645674 9 N 2.604213 7.646287 4.747803 4.206347 4.261296 10 N 9.346923 14.626334 11.591756 11.720854 11.640667 11 C 7.243904 5.529239 4.883622 4.602722 5.194011 12 C 5.537010 5.655539 4.998481 3.044251 3.761828 13 C 4.246244 5.835510 2.995723 2.351643 3.204144 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543659 3.621257 2.365822 2.466284 2.532875 16 C 5.051842 2.348283 3.635280 2.791913 2.493312 17 C 6.338392 1.348791 4.094069 4.179131 3.824985 18 C 7.076407 2.374202 3.628390 5.068254 4.832797 19 C 6.738927 3.629621 2.370850 4.899400 4.859414 20 C 5.561933 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815086 2.875023 2.395552 2.693845 22 C 1.772462 6.665597 4.185155 2.866052 2.987149 23 C 1.683024 8.409971 6.603552 4.428533 4.369999 24 C 2.562588 8.547714 6.068235 4.898722 4.878447 25 C 3.992440 9.774583 7.074984 6.358556 6.314357 26 C 4.677101 10.846789 8.428732 7.300734 7.223178 27 C 6.056391 12.024296 9.445584 8.642175 8.556960 28 C 6.763569 12.235678 9.302491 9.136409 9.068376 29 C 6.318064 11.302940 8.099751 8.410646 8.370828 30 C 5.010610 10.045975 6.895935 7.027432 7.003657 31 C 8.187568 13.545053 10.547781 10.561274 10.485805 32 H 8.291698 5.824174 5.460081 5.620106 6.150501 33 H 4.969701 6.043893 5.590795 2.744185 3.456866 34 H 4.758968 2.556856 4.535584 2.447857 1.986703 35 H 8.070524 2.588931 4.541881 6.110715 5.812515 36 H 3.758767 6.099529 2.203553 3.376445 3.655547 37 H 2.415730 9.181335 7.671534 5.200167 5.097258 38 H 4.386446 10.879613 8.812600 7.142000 7.050377 39 H 6.740407 12.877571 10.470836 9.422693 9.321214 40 H 7.154216 11.662458 8.234209 9.044577 9.017305 41 H 4.968393 9.380532 5.957688 6.602929 6.610954 42 H 4.911495 6.233860 2.330742 3.303499 4.068048 43 H 3.880590 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007680 6.935781 6.024829 0.000000 10 N 15.554767 14.363871 13.521822 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014115 15.524617 12 C 1.321034 2.207841 1.346899 6.787525 14.301525 13 C 3.595904 2.433411 1.441892 4.662665 12.099461 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655154 12.075966 16 C 4.499801 3.863971 3.574010 5.584637 12.925228 17 C 5.218977 4.490669 4.566157 6.621965 13.711630 18 C 5.917869 4.711585 5.055306 6.866657 13.694297 19 C 5.901838 4.252472 4.626636 6.161511 12.930514 20 C 5.222016 3.514956 3.597877 5.056837 12.136695 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738016 5.838734 4.841627 1.342862 8.902522 23 C 8.440364 7.956868 6.791086 2.305574 7.773697 24 C 8.858987 8.014891 6.987432 1.337213 6.858080 25 C 10.281729 9.325375 8.352168 2.437193 5.387105 26 C 11.267734 10.484606 9.431104 3.716162 4.831590 27 C 12.588516 11.709349 10.700480 4.858431 3.508419 28 C 13.005020 11.900451 11.007400 5.060195 2.592689 29 C 12.168098 10.898850 10.104900 4.217127 3.509881 30 C 10.799338 9.576496 8.753922 2.832254 4.831356 31 C 14.409352 13.252996 12.390164 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572160 13.985490 34 H 4.316499 4.223881 3.700487 5.788914 13.148754 35 H 6.750224 5.609118 6.064392 7.794332 14.370670 36 H 6.286599 4.767124 4.184225 2.555249 9.730786 37 H 9.152140 8.850786 7.633201 3.342231 7.710919 38 H 11.107396 10.538937 9.400785 4.075534 5.629970 39 H 13.379732 12.609971 11.553329 5.821203 3.491284 40 H 12.672730 11.249894 10.561332 4.855793 3.492933 41 H 10.215296 8.838121 8.121293 2.471662 5.649576 42 H 4.206875 2.499572 2.052584 4.768011 11.974271 43 H 3.976661 3.231294 2.076979 4.542174 11.801083 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270065 1.550480 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365920 3.996517 3.598222 2.565561 1.398677 17 C 4.873999 5.004513 4.741061 3.835808 2.398103 18 C 5.270302 5.757652 5.120948 4.365376 2.801596 19 C 5.105960 5.599884 4.452515 3.869121 2.433917 20 C 4.557791 4.674556 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832789 5.511581 3.558635 2.568484 3.623118 23 C 8.806758 7.150867 5.608727 4.726773 5.850215 24 C 9.018015 7.588898 5.663287 4.791093 5.769572 25 C 10.383194 9.014000 6.984054 6.162054 7.047042 26 C 11.483544 9.973591 8.098750 7.293737 8.254253 27 C 12.751988 11.297893 9.336196 8.555079 9.452107 28 C 13.025021 11.745187 9.600072 8.841483 9.607147 29 C 12.072586 10.949563 8.686546 7.940473 8.598337 30 C 10.728841 9.580176 7.345171 6.566666 7.266913 31 C 14.399537 13.153282 10.973182 10.236596 10.961726 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510354 3.770169 3.836837 2.794748 2.180994 35 H 6.058940 6.715663 6.196104 5.450860 3.887393 36 H 5.965133 5.257544 2.898516 2.195695 2.671528 37 H 9.627624 7.863183 6.518314 5.672258 6.813104 38 H 11.450058 9.802998 8.139308 7.338530 8.390984 39 H 13.614246 12.077122 10.213831 9.440722 10.382358 40 H 12.469275 11.495549 9.142875 8.436451 8.971720 41 H 10.032976 9.047056 6.716715 5.959257 6.533972 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806345 2.398041 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550479 4.681612 4.983572 4.278510 3.001581 22 C 4.499929 5.668782 6.090601 5.496084 4.297564 23 C 6.443784 7.635987 8.236322 7.802402 6.666592 24 C 6.553994 7.637316 8.006601 7.404609 6.311725 25 C 7.861124 8.855490 9.106011 8.442831 7.428723 26 C 8.979274 10.010520 10.355318 9.762075 8.738476 27 C 10.206591 11.174998 11.429594 10.791952 9.825502 28 C 10.447751 11.314680 11.399064 10.667031 9.783480 29 C 9.510879 10.313174 10.282495 9.478833 8.638432 30 C 8.184695 9.044018 9.080688 8.295739 7.386434 31 C 11.808061 12.627155 12.650818 11.898876 11.068170 32 H 5.022142 5.272514 5.522899 5.428706 5.117090 33 H 4.326488 5.477620 6.377168 6.269669 5.258944 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848332 3.905027 2.692915 37 H 7.302582 8.501456 9.180698 8.817286 7.695645 38 H 9.020666 10.120555 10.603165 10.099114 9.031827 39 H 11.085675 12.078564 12.394017 11.799278 10.821066 40 H 9.929214 10.633746 10.463086 9.594562 8.846512 41 H 7.523099 8.313491 8.235891 7.376952 6.508098 42 H 4.065662 5.020357 5.102614 4.185224 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024017 4.730658 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220159 4.265429 2.794416 29 C 6.476243 5.552763 4.974254 3.757488 2.422286 30 C 5.109651 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748786 6.624667 5.695298 4.224309 32 H 6.611446 7.815416 9.847628 10.014192 11.360385 33 H 4.654046 5.271178 6.595635 7.207323 8.651508 34 H 3.879032 4.603662 6.250455 6.590819 7.961115 35 H 6.020368 7.086602 9.181386 8.919306 9.958125 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944460 38 H 6.206902 4.845774 2.715190 2.748221 2.168154 39 H 8.157888 6.876987 5.059204 4.653513 3.405155 40 H 6.958286 6.195208 5.919934 4.625466 3.406385 41 H 4.481714 3.781777 4.074657 2.669610 2.150343 42 H 2.694568 3.884270 6.082666 5.894702 7.090498 43 H 2.764275 3.470895 5.186834 5.365396 6.680053 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492300 13.744747 13.969751 12.973688 11.643783 33 H 9.496678 10.848674 11.411932 10.726926 9.359053 34 H 8.963630 10.245804 10.627427 9.804451 8.458996 35 H 11.203596 12.232545 12.149257 11.015982 9.868418 36 H 6.254932 7.328238 7.317985 6.226437 4.926350 37 H 2.887014 4.220744 5.270106 5.310312 4.321360 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876025 3.396044 2.145502 1.084091 42 H 8.291657 9.443226 9.555967 8.539664 7.252175 43 H 7.685592 8.936926 9.298528 8.492763 7.167834 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830314 4.165823 0.000000 34 H 12.014264 5.238748 3.876450 0.000000 35 H 13.357980 6.163870 7.358642 4.263467 0.000000 36 H 8.635853 6.801137 5.435130 4.512534 5.832781 37 H 6.601868 10.683926 7.201695 6.999935 10.110644 38 H 4.578028 12.488262 9.222516 8.875657 11.479575 39 H 2.673873 14.626067 11.561771 11.056326 13.198275 40 H 2.675617 13.320571 11.359751 10.323194 11.138697 41 H 4.594959 10.902175 8.938102 7.912118 9.009894 42 H 10.879795 4.589836 3.830850 4.538328 6.140696 43 H 10.673393 5.132858 2.757833 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610166 2.214331 0.000000 39 H 8.328860 4.661462 2.450466 0.000000 40 H 6.550763 6.335729 4.962030 4.307555 0.000000 41 H 4.118728 4.806706 4.304431 4.960357 2.477848 42 H 2.674340 7.055743 8.462805 10.374470 8.879933 43 H 3.312452 6.014274 7.645612 9.756632 9.027423 41 42 43 41 H 0.000000 42 H 6.516985 0.000000 43 H 6.661087 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149175 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050164629 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000034 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2489. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2924 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3472 1165. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000448 -0.000000040 -0.000000107 2 9 -0.000001400 0.000000984 0.000000592 3 9 0.000000197 -0.000000142 -0.000000081 4 8 -0.000000959 -0.000000073 -0.000000221 5 1 -0.000000980 0.000000226 0.000000006 6 7 -0.000001734 -0.000000616 -0.000000784 7 7 -0.000000907 -0.000000527 -0.000000689 8 7 -0.000000953 -0.000000601 -0.000000658 9 7 0.000000488 -0.000000046 0.000000102 10 7 0.000002666 0.000000197 0.000000638 11 6 -0.000001389 -0.000000591 -0.000000737 12 6 -0.000001434 -0.000000632 -0.000000782 13 6 -0.000000528 -0.000000524 -0.000000512 14 6 -0.000000540 -0.000000158 -0.000000162 15 6 -0.000000513 0.000000220 0.000000084 16 6 -0.000000962 0.000000449 0.000000224 17 6 -0.000000997 0.000000694 0.000000441 18 6 -0.000000609 0.000000705 0.000000491 19 6 -0.000000124 0.000000560 0.000000403 20 6 -0.000000123 0.000000171 0.000000155 21 6 -0.000000044 -0.000000080 -0.000000046 22 6 0.000000046 -0.000000025 -0.000000076 23 6 -0.000000003 0.000000013 -0.000000015 24 6 0.000000474 0.000000034 0.000000099 25 6 0.000000945 0.000000034 0.000000200 26 6 0.000000960 0.000000060 0.000000163 27 6 0.000001398 0.000000053 0.000000310 28 6 0.000001842 0.000000134 0.000000404 29 6 0.000001839 0.000000142 0.000000405 30 6 0.000001393 0.000000059 0.000000319 31 6 0.000002288 0.000000169 0.000000563 32 1 -0.000001489 -0.000000607 -0.000000773 33 1 -0.000001563 -0.000000578 -0.000000781 34 1 -0.000001283 0.000000471 0.000000182 35 1 -0.000000612 0.000000979 0.000000709 36 1 0.000000308 -0.000000112 -0.000000032 37 1 -0.000000107 0.000000012 -0.000000024 38 1 0.000000609 0.000000025 0.000000127 39 1 0.000001394 0.000000082 0.000000324 40 1 0.000002180 0.000000150 0.000000514 41 1 0.000001385 0.000000088 0.000000319 42 1 -0.000000182 -0.000000618 -0.000000566 43 1 -0.000000529 -0.000000740 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000755 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 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 65 DE= -8.46D-11 DEPred=-1.58D-11 R= 5.34D+00 Trust test= 5.34D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00042 0.00331 0.00501 0.00582 0.01009 Eigenvalues --- 0.01130 0.01476 0.01524 0.01699 0.01787 Eigenvalues --- 0.01789 0.01824 0.01886 0.02052 0.02064 Eigenvalues --- 0.02083 0.02105 0.02129 0.02133 0.02169 Eigenvalues --- 0.02173 0.02182 0.02201 0.02214 0.02234 Eigenvalues --- 0.02304 0.02396 0.02415 0.02467 0.02499 Eigenvalues --- 0.02524 0.04110 0.04661 0.04850 0.05131 Eigenvalues --- 0.05480 0.06179 0.06649 0.07091 0.07354 Eigenvalues --- 0.07487 0.08463 0.09339 0.11384 0.12697 Eigenvalues --- 0.14727 0.15613 0.15789 0.15911 0.15969 Eigenvalues --- 0.15997 0.16006 0.16010 0.16029 0.16085 Eigenvalues --- 0.16181 0.16329 0.18683 0.20679 0.22013 Eigenvalues --- 0.22473 0.22956 0.23077 0.23529 0.23776 Eigenvalues --- 0.23915 0.24164 0.24234 0.24710 0.25038 Eigenvalues --- 0.25135 0.25263 0.25477 0.25802 0.26291 Eigenvalues --- 0.27431 0.28389 0.31533 0.33345 0.34305 Eigenvalues --- 0.34378 0.34760 0.34988 0.35237 0.35323 Eigenvalues --- 0.35356 0.35392 0.35442 0.35574 0.35775 Eigenvalues --- 0.35848 0.35979 0.36303 0.36812 0.39788 Eigenvalues --- 0.39883 0.40781 0.41231 0.41744 0.42391 Eigenvalues --- 0.42983 0.43705 0.44842 0.45542 0.45673 Eigenvalues --- 0.46550 0.46640 0.46762 0.47406 0.48479 Eigenvalues --- 0.49162 0.50202 0.51463 0.51873 0.52189 Eigenvalues --- 0.53349 0.54086 0.54283 0.55672 0.57384 Eigenvalues --- 0.59742 0.66215 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.33368953D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80237 0.19763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 -0.00000 0.00000 3.34947 R2 3.18046 -0.00000 -0.00000 0.00000 0.00000 3.18046 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 -0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 -0.00000 -0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 -0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 -0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 0.00000 -0.00000 0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 -0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 -0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 0.00000 2.79508 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 -0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 -0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.508913D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190268 5.354458 7.722089 2 9 0 -0.344003 7.429796 1.434598 3 9 0 2.934384 10.161151 4.812045 4 8 0 2.704688 5.928748 5.037163 5 1 0 1.758399 5.737549 4.980419 6 7 0 5.193133 6.071984 1.651754 7 7 0 4.919353 8.139125 2.531012 8 7 0 4.746130 7.191220 3.480004 9 7 0 1.870563 7.727012 8.747128 10 7 0 -0.083964 9.144909 15.957702 11 6 0 5.185175 7.417334 1.457171 12 6 0 4.908814 5.969092 2.937719 13 6 0 4.398251 7.547531 4.833176 14 6 0 2.893234 7.321127 5.129240 15 6 0 2.002714 8.103250 4.109085 16 6 0 1.188290 7.402129 3.213853 17 6 0 0.434971 8.117603 2.294457 18 6 0 0.419864 9.513691 2.277642 19 6 0 1.253702 10.206752 3.140471 20 6 0 2.035009 9.495766 4.012566 21 6 0 2.540021 7.843625 6.467130 22 6 0 2.190736 7.122122 7.591760 23 6 0 1.766261 5.502504 9.344085 24 6 0 1.638427 6.849374 9.728966 25 6 0 1.271641 7.319079 11.074099 26 6 0 1.088889 6.426557 12.139423 27 6 0 0.740215 6.891740 13.397826 28 6 0 0.569744 8.267098 13.607350 29 6 0 0.752289 9.169067 12.548983 30 6 0 1.100368 8.693409 11.295566 31 6 0 0.209356 8.751034 14.903700 32 1 0 5.387093 7.879742 0.500213 33 1 0 4.812947 5.058634 3.511156 34 1 0 1.162584 6.319536 3.176732 35 1 0 -0.287891 10.011848 1.614650 36 1 0 2.549576 8.921497 6.592727 37 1 0 1.620463 4.619413 9.951615 38 1 0 1.220995 5.359271 12.000102 39 1 0 0.600899 6.196382 14.218099 40 1 0 0.620259 10.232783 12.714065 41 1 0 1.242747 9.382994 10.471277 42 1 0 4.653376 8.595534 4.974126 43 1 0 4.975029 6.932527 5.528057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089577 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801790 4.456079 4.580343 0.967078 0.000000 6 N 6.810361 5.705321 5.640095 4.204030 4.794711 7 N 6.492269 5.422932 3.637554 4.008903 4.664632 8 N 5.282179 5.490907 3.725217 2.861130 3.645674 9 N 2.604213 7.646289 4.747803 4.206347 4.261296 10 N 9.346923 14.626338 11.591757 11.720854 11.640668 11 C 7.243903 5.529238 4.883622 4.602722 5.194011 12 C 5.537009 5.655539 4.998482 3.044251 3.761828 13 C 4.246243 5.835510 2.995723 2.351643 3.204144 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543659 3.621257 2.365822 2.466284 2.532875 16 C 5.051842 2.348283 3.635280 2.791913 2.493313 17 C 6.338393 1.348791 4.094069 4.179131 3.824985 18 C 7.076408 2.374202 3.628390 5.068254 4.832797 19 C 6.738927 3.629621 2.370850 4.899400 4.859414 20 C 5.561933 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815086 2.875023 2.395552 2.693844 22 C 1.772462 6.665599 4.185155 2.866052 2.987149 23 C 1.683024 8.409974 6.603552 4.428533 4.369999 24 C 2.562588 8.547716 6.068235 4.898722 4.878447 25 C 3.992440 9.774586 7.074985 6.358556 6.314357 26 C 4.677101 10.846795 8.428732 7.300734 7.223180 27 C 6.056391 12.024302 9.445584 8.642175 8.556962 28 C 6.763569 12.235681 9.302492 9.136409 9.068377 29 C 6.318064 11.302941 8.099752 8.410646 8.370827 30 C 5.010610 10.045976 6.895936 7.027432 7.003657 31 C 8.187568 13.545057 10.547782 10.561274 10.485806 32 H 8.291697 5.824173 5.460082 5.620106 6.150500 33 H 4.969700 6.043893 5.590795 2.744185 3.456866 34 H 4.758968 2.556856 4.535584 2.447857 1.986703 35 H 8.070525 2.588931 4.541881 6.110715 5.812516 36 H 3.758767 6.099530 2.203553 3.376445 3.655547 37 H 2.415731 9.181337 7.671534 5.200167 5.097259 38 H 4.386446 10.879621 8.812600 7.142000 7.050379 39 H 6.740406 12.877580 10.470836 9.422693 9.321216 40 H 7.154216 11.662457 8.234211 9.044577 9.017304 41 H 4.968393 9.380529 5.957690 6.602929 6.610952 42 H 4.911495 6.233860 2.330742 3.303499 4.068048 43 H 3.880589 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007679 6.935781 6.024828 0.000000 10 N 15.554766 14.363870 13.521821 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014114 15.524617 12 C 1.321034 2.207841 1.346899 6.787524 14.301524 13 C 3.595904 2.433411 1.441892 4.662664 12.099460 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510353 3.316381 2.958694 4.655155 12.075968 16 C 4.499801 3.863970 3.574009 5.584638 12.925231 17 C 5.218977 4.490668 4.566157 6.621967 13.711634 18 C 5.917869 4.711585 5.055306 6.866659 13.694301 19 C 5.901838 4.252472 4.626636 6.161513 12.930517 20 C 5.222017 3.514956 3.597878 5.056838 12.136697 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738015 5.838734 4.841627 1.342862 8.902522 23 C 8.440363 7.956867 6.791085 2.305574 7.773697 24 C 8.858985 8.014890 6.987431 1.337213 6.858080 25 C 10.281728 9.325375 8.352167 2.437193 5.387105 26 C 11.267731 10.484604 9.431101 3.716162 4.831591 27 C 12.588514 11.709347 10.700478 4.858431 3.508419 28 C 13.005019 11.900451 11.007400 5.060195 2.592690 29 C 12.168099 10.898851 10.104901 4.217127 3.509881 30 C 10.799339 9.576497 8.753923 2.832254 4.831356 31 C 14.409351 13.252996 12.390164 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572159 13.985488 34 H 4.316499 4.223881 3.700487 5.788915 13.148756 35 H 6.750224 5.609118 6.064392 7.794335 14.370675 36 H 6.286599 4.767124 4.184226 2.555250 9.730786 37 H 9.152138 8.850785 7.633200 3.342231 7.710918 38 H 11.107392 10.538933 9.400781 4.075533 5.629970 39 H 13.379728 12.609969 11.553326 5.821203 3.491284 40 H 12.672732 11.249896 10.561334 4.855794 3.492933 41 H 10.215298 8.838124 8.121296 2.471663 5.649576 42 H 4.206875 2.499572 2.052584 4.768011 11.974270 43 H 3.976661 3.231294 2.076979 4.542172 11.801081 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550480 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365920 3.996516 3.598222 2.565561 1.398677 17 C 4.873998 5.004513 4.741061 3.835808 2.398103 18 C 5.270301 5.757652 5.120948 4.365376 2.801596 19 C 5.105960 5.599885 4.452515 3.869121 2.433917 20 C 4.557792 4.674556 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832789 5.511581 3.558635 2.568484 3.623119 23 C 8.806757 7.150865 5.608726 4.726773 5.850216 24 C 9.018015 7.588897 5.663286 4.791093 5.769573 25 C 10.383193 9.013998 6.984053 6.162054 7.047043 26 C 11.483541 9.973588 8.098747 7.293736 8.254255 27 C 12.751986 11.297890 9.336193 8.555079 9.452109 28 C 13.025020 11.745185 9.600071 8.841483 9.607148 29 C 12.072587 10.949563 8.686547 7.940474 8.598338 30 C 10.728842 9.580176 7.345172 6.566667 7.266914 31 C 14.399537 13.153281 10.973181 10.236596 10.961728 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510353 3.770169 3.836837 2.794748 2.180994 35 H 6.058940 6.715663 6.196103 5.450860 3.887393 36 H 5.965134 5.257544 2.898516 2.195695 2.671528 37 H 9.627623 7.863181 6.518313 5.672257 6.813105 38 H 11.450054 9.802993 8.139303 7.338529 8.390987 39 H 13.614243 12.077118 10.213827 9.440721 10.382361 40 H 12.469277 11.495551 9.142877 8.436452 8.971721 41 H 10.032978 9.047058 6.716718 5.959258 6.533971 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806345 2.398041 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550480 4.681612 4.983573 4.278510 3.001581 22 C 4.499930 5.668783 6.090602 5.496084 4.297565 23 C 6.443786 7.635989 8.236324 7.802403 6.666593 24 C 6.553995 7.637318 8.006604 7.404611 6.311726 25 C 7.861126 8.855493 9.106014 8.442833 7.428724 26 C 8.979278 10.010525 10.355323 9.762079 8.738478 27 C 10.206594 11.175003 11.429599 10.791955 9.825505 28 C 10.447753 11.314683 11.399068 10.667034 9.783481 29 C 9.510879 10.313175 10.282496 9.478835 8.638433 30 C 8.184695 9.044019 9.080689 8.295740 7.386435 31 C 11.808064 12.627159 12.650822 11.898879 11.068172 32 H 5.022141 5.272513 5.522898 5.428706 5.117091 33 H 4.326488 5.477620 6.377168 6.269669 5.258944 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848332 3.905027 2.692915 37 H 7.302583 8.501458 9.180700 8.817287 7.695646 38 H 9.020671 10.120561 10.603171 10.099119 9.031829 39 H 11.085680 12.078570 12.394024 11.799283 10.821068 40 H 9.929214 10.633745 10.463086 9.594562 8.846513 41 H 7.523097 8.313488 8.235889 7.376951 6.508098 42 H 4.065661 5.020357 5.102614 4.185223 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024017 4.730657 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220159 4.265429 2.794416 29 C 6.476243 5.552763 4.974253 3.757488 2.422286 30 C 5.109651 4.168456 3.799154 2.478752 1.402557 31 C 8.799495 7.748786 6.624667 5.695298 4.224309 32 H 6.611446 7.815416 9.847627 10.014191 11.360385 33 H 4.654046 5.271177 6.595633 7.207322 8.651506 34 H 3.879032 4.603662 6.250457 6.590821 7.961116 35 H 6.020369 7.086603 9.181388 8.919308 9.958128 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944459 38 H 6.206901 4.845773 2.715190 2.748221 2.168154 39 H 8.157888 6.876987 5.059204 4.653513 3.405155 40 H 6.958287 6.195209 5.919934 4.625466 3.406385 41 H 4.481715 3.781777 4.074657 2.669610 2.150343 42 H 2.694568 3.884270 6.082666 5.894701 7.090497 43 H 2.764275 3.470894 5.186832 5.365394 6.680051 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492298 13.744745 13.969751 12.973690 11.643785 33 H 9.496674 10.848671 11.411930 10.726925 9.359053 34 H 8.963633 10.245807 10.627429 9.804451 8.458996 35 H 11.203602 12.232551 12.149261 11.015984 9.868419 36 H 6.254932 7.328238 7.317986 6.226438 4.926351 37 H 2.887013 4.220743 5.270105 5.310311 4.321359 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291654 9.443223 9.555966 8.539666 7.252176 43 H 7.685587 8.936921 9.298526 8.492764 7.167835 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830312 4.165823 0.000000 34 H 12.014266 5.238747 3.876450 0.000000 35 H 13.357985 6.163869 7.358642 4.263467 0.000000 36 H 8.635853 6.801138 5.435130 4.512534 5.832781 37 H 6.601867 10.683925 7.201693 6.999936 10.110646 38 H 4.578028 12.488258 9.222511 8.875662 11.479583 39 H 2.673873 14.626064 11.561767 11.056331 13.198283 40 H 2.675617 13.320573 11.359752 10.323194 11.138696 41 H 4.594959 10.902177 8.938104 7.912116 9.009892 42 H 10.879795 4.589836 3.830850 4.538328 6.140696 43 H 10.673391 5.132858 2.757832 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610165 2.214331 0.000000 39 H 8.328860 4.661462 2.450467 0.000000 40 H 6.550764 6.335728 4.962030 4.307555 0.000000 41 H 4.118729 4.806706 4.304431 4.960357 2.477848 42 H 2.674340 7.055743 8.462800 10.374466 8.879936 43 H 3.312452 6.014272 7.645604 9.756626 9.027425 41 42 43 41 H 0.000000 42 H 6.516989 0.000000 43 H 6.661090 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149176 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049890379 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 3.11D-15 for 2166. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3340 227. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2843 2598. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 2 cycles NFock= 2 Conv=0.91D-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 -0.000000478 -0.000000029 0.000000021 2 9 -0.000001419 0.000000957 0.000000561 3 9 0.000000153 -0.000000151 -0.000000106 4 8 -0.000000998 -0.000000091 -0.000000226 5 1 -0.000000937 0.000000236 0.000000001 6 7 -0.000001753 -0.000000596 -0.000000712 7 7 -0.000000886 -0.000000440 -0.000000788 8 7 -0.000000959 -0.000000653 -0.000000603 9 7 0.000000482 -0.000000236 0.000000143 10 7 0.000002667 0.000000195 0.000000625 11 6 -0.000001397 -0.000000615 -0.000000719 12 6 -0.000001409 -0.000000706 -0.000000882 13 6 -0.000000537 -0.000000489 -0.000000434 14 6 -0.000000616 -0.000000181 -0.000000027 15 6 -0.000000415 0.000000141 0.000000159 16 6 -0.000000951 0.000000445 0.000000222 17 6 -0.000001065 0.000000554 0.000000413 18 6 -0.000000786 0.000000390 0.000000318 19 6 -0.000000056 0.000001396 0.000000459 20 6 0.000000058 -0.000000121 0.000000311 21 6 -0.000000088 -0.000000117 0.000000085 22 6 0.000000085 0.000000083 -0.000000173 23 6 0.000000021 0.000000066 -0.000000120 24 6 0.000000479 0.000000153 0.000000032 25 6 0.000000955 0.000000001 0.000000186 26 6 0.000000970 0.000000106 0.000000050 27 6 0.000001402 -0.000000083 0.000000271 28 6 0.000001856 0.000000137 0.000000346 29 6 0.000001874 0.000000215 0.000000301 30 6 0.000001416 -0.000000021 0.000000313 31 6 0.000002245 0.000000224 0.000000729 32 1 -0.000001492 -0.000000605 -0.000000764 33 1 -0.000001563 -0.000000558 -0.000000780 34 1 -0.000001284 0.000000470 0.000000177 35 1 -0.000000630 0.000001026 0.000000679 36 1 0.000000313 -0.000000185 -0.000000052 37 1 -0.000000094 0.000000062 -0.000000063 38 1 0.000000582 0.000000050 0.000000146 39 1 0.000001368 0.000000079 0.000000351 40 1 0.000002192 0.000000160 0.000000539 41 1 0.000001397 0.000000088 0.000000347 42 1 -0.000000176 -0.000000620 -0.000000581 43 1 -0.000000526 -0.000000735 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000621 RMS 0.000000079 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 66 Trust test= 0.00D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00349 0.00493 0.00649 0.01012 Eigenvalues --- 0.01150 0.01483 0.01525 0.01702 0.01787 Eigenvalues --- 0.01812 0.01834 0.01881 0.02052 0.02065 Eigenvalues --- 0.02098 0.02099 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02180 0.02201 0.02213 0.02224 Eigenvalues --- 0.02305 0.02401 0.02411 0.02474 0.02502 Eigenvalues --- 0.02521 0.04098 0.04671 0.04845 0.05142 Eigenvalues --- 0.05476 0.06273 0.06657 0.07159 0.07355 Eigenvalues --- 0.07484 0.08462 0.09371 0.11775 0.12726 Eigenvalues --- 0.14696 0.15649 0.15843 0.15919 0.15981 Eigenvalues --- 0.15996 0.16006 0.16014 0.16029 0.16088 Eigenvalues --- 0.16193 0.16375 0.18678 0.20902 0.22017 Eigenvalues --- 0.22474 0.23015 0.23115 0.23489 0.23770 Eigenvalues --- 0.23923 0.24164 0.24229 0.24725 0.25016 Eigenvalues --- 0.25134 0.25262 0.25479 0.25799 0.26240 Eigenvalues --- 0.27460 0.28405 0.31583 0.33427 0.34355 Eigenvalues --- 0.34414 0.34762 0.34988 0.35241 0.35325 Eigenvalues --- 0.35358 0.35389 0.35442 0.35575 0.35795 Eigenvalues --- 0.35849 0.35989 0.36231 0.36731 0.39793 Eigenvalues --- 0.39979 0.40380 0.41250 0.41807 0.42392 Eigenvalues --- 0.43047 0.43745 0.44829 0.45544 0.45687 Eigenvalues --- 0.46549 0.46574 0.46777 0.47384 0.48562 Eigenvalues --- 0.49268 0.50087 0.51366 0.51668 0.52198 Eigenvalues --- 0.53503 0.54018 0.54274 0.55796 0.57388 Eigenvalues --- 0.59807 0.66276 1.26409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.41818466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26683 0.73317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 -0.00000 -0.00000 -0.00000 3.34947 R2 3.18046 -0.00000 -0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 -0.00000 0.00000 0.00000 2.54885 R4 2.59848 -0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 -0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 -0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 0.00000 2.49614 R11 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 -0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 -0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 -0.00000 0.00000 0.00000 2.92998 R19 2.05561 0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 -0.00000 0.00000 2.63849 R25 2.62167 0.00000 -0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 -0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 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1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 0.00000 0.00000 1.91556 A6 2.11322 0.00000 -0.00000 0.00000 0.00000 2.11322 A7 2.25391 0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 -0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 -0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 0.00000 0.00000 -0.00000 0.00000 1.92154 A19 1.88471 0.00000 -0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.06789 D59 3.13898 -0.00000 -0.00000 0.00000 0.00000 3.13898 D60 -0.05195 0.00000 -0.00000 0.00000 0.00000 -0.05195 D61 0.05231 -0.00000 0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 0.00000 -0.00000 0.00000 0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 0.00000 -0.00000 0.00000 0.00000 -0.03613 D68 3.05220 0.00000 -0.00000 0.00000 0.00000 3.05220 D69 3.06469 0.00000 -0.00000 0.00000 0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 0.00000 0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 -0.00000 -0.00000 0.07740 D72 -3.12300 -0.00000 0.00000 -0.00000 0.00000 -3.12300 D73 -3.06783 -0.00000 0.00000 -0.00000 -0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 -0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D77 -3.13072 -0.00000 -0.00000 -0.00000 -0.00000 -3.13072 D78 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D79 -3.08417 -0.00000 -0.00001 -0.00000 -0.00001 -3.08417 D80 0.05772 -0.00000 -0.00000 -0.00000 -0.00001 0.05772 D81 0.06793 -0.00000 -0.00001 -0.00000 -0.00001 0.06793 D82 -3.07336 -0.00000 -0.00001 -0.00000 -0.00001 -3.07337 D83 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13888 D84 0.00762 -0.00000 -0.00000 -0.00000 -0.00000 0.00762 D85 0.00241 0.00000 -0.00000 0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 -0.00000 0.00000 -0.00000 -3.13427 D87 3.13911 0.00000 -0.00000 0.00000 0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 -0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D93 3.13598 0.00000 0.00000 -0.00000 0.00000 3.13598 D94 -0.00409 0.00000 0.00000 -0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.007385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190270 5.354459 7.722089 2 9 0 -0.344003 7.429793 1.434597 3 9 0 2.934381 10.161151 4.812045 4 8 0 2.704689 5.928748 5.037164 5 1 0 1.758400 5.737548 4.980418 6 7 0 5.193134 6.071985 1.651755 7 7 0 4.919352 8.139125 2.531012 8 7 0 4.746129 7.191222 3.480004 9 7 0 1.870563 7.727012 8.747128 10 7 0 -0.083964 9.144908 15.957702 11 6 0 5.185175 7.417334 1.457171 12 6 0 4.908815 5.969093 2.937720 13 6 0 4.398251 7.547533 4.833176 14 6 0 2.893233 7.321127 5.129240 15 6 0 2.002714 8.103250 4.109084 16 6 0 1.188290 7.402128 3.213853 17 6 0 0.434971 8.117601 2.294457 18 6 0 0.419863 9.513689 2.277641 19 6 0 1.253700 10.206752 3.140470 20 6 0 2.035008 9.495765 4.012566 21 6 0 2.540021 7.843625 6.467130 22 6 0 2.190736 7.122123 7.591760 23 6 0 1.766262 5.502504 9.344085 24 6 0 1.638427 6.849375 9.728966 25 6 0 1.271641 7.319079 11.074099 26 6 0 1.088884 6.426557 12.139422 27 6 0 0.740210 6.891739 13.397824 28 6 0 0.569744 8.267098 13.607350 29 6 0 0.752295 9.169068 12.548985 30 6 0 1.100373 8.693410 11.295568 31 6 0 0.209356 8.751033 14.903700 32 1 0 5.387092 7.879742 0.500213 33 1 0 4.812948 5.058635 3.511158 34 1 0 1.162585 6.319535 3.176732 35 1 0 -0.287892 10.011845 1.614648 36 1 0 2.549575 8.921497 6.592726 37 1 0 1.620466 4.619414 9.951615 38 1 0 1.220985 5.359270 12.000099 39 1 0 0.600889 6.196381 14.218097 40 1 0 0.620269 10.232784 12.714067 41 1 0 1.242757 9.382995 10.471279 42 1 0 4.653375 8.595536 4.974125 43 1 0 4.975029 6.932530 5.528058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089577 0.000000 3 F 5.668011 5.441992 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801790 4.456079 4.580343 0.967078 0.000000 6 N 6.810360 5.705320 5.640095 4.204030 4.794710 7 N 6.492268 5.422931 3.637555 4.008902 4.664631 8 N 5.282178 5.490906 3.725217 2.861130 3.645674 9 N 2.604213 7.646290 4.747802 4.206347 4.261297 10 N 9.346922 14.626339 11.591757 11.720854 11.640668 11 C 7.243902 5.529238 4.883624 4.602721 5.194010 12 C 5.537007 5.655539 4.998482 3.044251 3.761827 13 C 4.246242 5.835509 2.995723 2.351643 3.204144 14 C 3.329386 4.913440 2.857978 1.408100 1.953898 15 C 4.543659 3.621257 2.365822 2.466284 2.532875 16 C 5.051842 2.348284 3.635280 2.791913 2.493312 17 C 6.338393 1.348792 4.094069 4.179131 3.824984 18 C 7.076408 2.374202 3.628390 5.068254 4.832797 19 C 6.738928 3.629622 2.370850 4.899401 4.859414 20 C 5.561933 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815087 2.875022 2.395552 2.693845 22 C 1.772462 6.665599 4.185154 2.866051 2.987150 23 C 1.683024 8.409974 6.603550 4.428532 4.369999 24 C 2.562588 8.547716 6.068234 4.898721 4.878448 25 C 3.992440 9.774587 7.074984 6.358555 6.314357 26 C 4.677101 10.846793 8.428731 7.300733 7.223179 27 C 6.056391 12.024301 9.445583 8.642174 8.556961 28 C 6.763569 12.235682 9.302491 9.136408 9.068377 29 C 6.318064 11.302944 8.099751 8.410646 8.370828 30 C 5.010610 10.045979 6.895935 7.027432 7.003658 31 C 8.187568 13.545058 10.547782 10.561274 10.485807 32 H 8.291696 5.824172 5.460083 5.620106 6.150499 33 H 4.969698 6.043893 5.590795 2.744185 3.456865 34 H 4.758968 2.556856 4.535584 2.447857 1.986703 35 H 8.070525 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099530 2.203552 3.376445 3.655547 37 H 2.415730 9.181338 7.671532 5.200166 5.097259 38 H 4.386445 10.879617 8.812599 7.141999 7.050377 39 H 6.740406 12.877577 10.470836 9.422692 9.321215 40 H 7.154216 11.662462 8.234209 9.044577 9.017306 41 H 4.968393 9.380534 5.957688 6.602929 6.610955 42 H 4.911495 6.233859 2.330742 3.303499 4.068048 43 H 3.880589 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007679 6.935781 6.024828 0.000000 10 N 15.554766 14.363871 13.521820 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014114 15.524617 12 C 1.321034 2.207841 1.346899 6.787523 14.301523 13 C 3.595904 2.433411 1.441892 4.662664 12.099459 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655155 12.075968 16 C 4.499800 3.863970 3.574009 5.584639 12.925231 17 C 5.218977 4.490667 4.566157 6.621968 13.711634 18 C 5.917869 4.711584 5.055306 6.866659 13.694302 19 C 5.901839 4.252472 4.626636 6.161513 12.930518 20 C 5.222017 3.514956 3.597878 5.056838 12.136697 21 C 5.776292 4.608857 3.770340 2.379110 9.932250 22 C 6.738015 5.838734 4.841626 1.342862 8.902522 23 C 8.440362 7.956866 6.791084 2.305574 7.773697 24 C 8.858985 8.014890 6.987431 1.337213 6.858080 25 C 10.281727 9.325374 8.352167 2.437193 5.387105 26 C 11.267730 10.484604 9.431101 3.716162 4.831591 27 C 12.588513 11.709347 10.700478 4.858431 3.508419 28 C 13.005019 11.900451 11.007399 5.060195 2.592690 29 C 12.168097 10.898850 10.104900 4.217127 3.509881 30 C 10.799337 9.576496 8.753921 2.832254 4.831356 31 C 14.409351 13.252996 12.390163 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572158 13.985487 34 H 4.316498 4.223880 3.700486 5.788915 13.148757 35 H 6.750224 5.609117 6.064391 7.794335 14.370677 36 H 6.286599 4.767124 4.184226 2.555249 9.730786 37 H 9.152136 8.850784 7.633198 3.342231 7.710918 38 H 11.107392 10.538934 9.400782 4.075533 5.629970 39 H 13.379728 12.609970 11.553326 5.821203 3.491284 40 H 12.672731 11.249895 10.561332 4.855794 3.492933 41 H 10.215296 8.838123 8.121294 2.471663 5.649576 42 H 4.206875 2.499572 2.052584 4.768011 11.974270 43 H 3.976661 3.231294 2.076979 4.542172 11.801080 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270065 1.550481 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365919 3.996516 3.598222 2.565561 1.398677 17 C 4.873998 5.004513 4.741061 3.835808 2.398103 18 C 5.270301 5.757652 5.120947 4.365376 2.801596 19 C 5.105961 5.599885 4.452515 3.869122 2.433917 20 C 4.557792 4.674556 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832788 5.511580 3.558634 2.568484 3.623119 23 C 8.806756 7.150864 5.608726 4.726772 5.850215 24 C 9.018014 7.588896 5.663285 4.791092 5.769573 25 C 10.383193 9.013997 6.984052 6.162054 7.047043 26 C 11.483541 9.973588 8.098748 7.293736 8.254254 27 C 12.751986 11.297890 9.336194 8.555078 9.452109 28 C 13.025020 11.745184 9.600071 8.841482 9.607148 29 C 12.072586 10.949562 8.686545 7.940473 8.598339 30 C 10.728841 9.580174 7.345171 6.566666 7.266915 31 C 14.399537 13.153280 10.973180 10.236596 10.961728 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186242 34 H 4.510352 3.770169 3.836837 2.794748 2.180994 35 H 6.058939 6.715663 6.196103 5.450860 3.887393 36 H 5.965134 5.257544 2.898516 2.195695 2.671528 37 H 9.627621 7.863180 6.518312 5.672257 6.813105 38 H 11.450055 9.802993 8.139305 7.338528 8.390985 39 H 13.614243 12.077118 10.213828 9.440721 10.382360 40 H 12.469276 11.495549 9.142875 8.436452 8.971722 41 H 10.032977 9.047055 6.716715 5.959258 6.533973 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550480 4.681613 4.983573 4.278510 3.001581 22 C 4.499930 5.668783 6.090602 5.496085 4.297565 23 C 6.443786 7.635989 8.236324 7.802404 6.666593 24 C 6.553995 7.637318 8.006604 7.404611 6.311726 25 C 7.861127 8.855493 9.106015 8.442833 7.428724 26 C 8.979277 10.010523 10.355322 9.762078 8.738477 27 C 10.206593 11.175002 11.429598 10.791955 9.825504 28 C 10.447754 11.314684 11.399068 10.667035 9.783481 29 C 9.510881 10.313177 10.282499 9.478837 8.638434 30 C 8.184697 9.044021 9.080691 8.295742 7.386436 31 C 11.808065 12.627159 12.650823 11.898880 11.068172 32 H 5.022141 5.272513 5.522898 5.428707 5.117091 33 H 4.326488 5.477620 6.377168 6.269670 5.258944 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177758 3.378196 36 H 3.946944 4.857254 4.848332 3.905028 2.692915 37 H 7.302583 8.501458 9.180700 8.817288 7.695646 38 H 9.020668 10.120558 10.603168 10.099117 9.031828 39 H 11.085678 12.078568 12.394022 11.799282 10.821067 40 H 9.929217 10.633749 10.463090 9.594565 8.846514 41 H 7.523101 8.313493 8.235894 7.376954 6.508100 42 H 4.065661 5.020356 5.102613 4.185223 2.931016 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024017 4.730657 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220159 4.265429 2.794416 29 C 6.476243 5.552763 4.974254 3.757488 2.422286 30 C 5.109651 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748786 6.624667 5.695298 4.224309 32 H 6.611446 7.815415 9.847626 10.014191 11.360385 33 H 4.654046 5.271176 6.595632 7.207320 8.651505 34 H 3.879033 4.603663 6.250457 6.590821 7.961117 35 H 6.020369 7.086604 9.181389 8.919309 9.958129 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835572 3.486786 1.081757 2.241121 2.944459 38 H 6.206901 4.845773 2.715189 2.748221 2.168154 39 H 8.157888 6.876987 5.059204 4.653513 3.405155 40 H 6.958287 6.195209 5.919934 4.625466 3.406385 41 H 4.481715 3.781777 4.074657 2.669610 2.150343 42 H 2.694568 3.884270 6.082665 5.894701 7.090497 43 H 2.764275 3.470893 5.186831 5.365394 6.680050 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492299 13.744746 13.969750 12.973689 11.643784 33 H 9.496673 10.848670 11.411929 10.726923 9.359051 34 H 8.963632 10.245806 10.627429 9.804453 8.458998 35 H 11.203601 12.232550 12.149263 11.015987 9.868422 36 H 6.254932 7.328238 7.317986 6.226437 4.926350 37 H 2.887013 4.220743 5.270106 5.310311 4.321360 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291655 9.443224 9.555966 8.539664 7.252175 43 H 7.685588 8.936922 9.298525 8.492762 7.167833 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830311 4.165822 0.000000 34 H 12.014267 5.238746 3.876450 0.000000 35 H 13.357986 6.163868 7.358642 4.263467 0.000000 36 H 8.635853 6.801138 5.435129 4.512534 5.832781 37 H 6.601867 10.683923 7.201691 6.999936 10.110646 38 H 4.578028 12.488259 9.222511 8.875659 11.479580 39 H 2.673873 14.626065 11.561767 11.056328 13.198281 40 H 2.675617 13.320572 11.359750 10.323196 11.138702 41 H 4.594959 10.902176 8.938101 7.912119 9.009897 42 H 10.879795 4.589836 3.830850 4.538327 6.140695 43 H 10.673390 5.132858 2.757832 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610166 2.214330 0.000000 39 H 8.328860 4.661462 2.450467 0.000000 40 H 6.550764 6.335729 4.962030 4.307555 0.000000 41 H 4.118729 4.806706 4.304431 4.960357 2.477848 42 H 2.674340 7.055742 8.462802 10.374468 8.879934 43 H 3.312452 6.014271 7.645607 9.756628 9.027421 41 42 43 41 H 0.000000 42 H 6.516986 0.000000 43 H 6.661086 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149176 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050306515 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1999. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1783 1275. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1999. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2096 673. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000439 -0.000000078 -0.000000145 2 9 -0.000001368 0.000001022 0.000000629 3 9 0.000000211 -0.000000128 -0.000000079 4 8 -0.000000923 -0.000000070 -0.000000212 5 1 -0.000001025 0.000000209 0.000000010 6 7 -0.000001726 -0.000000626 -0.000000832 7 7 -0.000000913 -0.000000611 -0.000000645 8 7 -0.000000964 -0.000000570 -0.000000626 9 7 0.000000498 0.000000037 0.000000027 10 7 0.000002663 0.000000200 0.000000646 11 6 -0.000001387 -0.000000569 -0.000000750 12 6 -0.000001438 -0.000000559 -0.000000761 13 6 -0.000000528 -0.000000546 -0.000000570 14 6 -0.000000479 -0.000000081 -0.000000218 15 6 -0.000000578 0.000000180 0.000000041 16 6 -0.000000960 0.000000490 0.000000238 17 6 -0.000000973 0.000000745 0.000000442 18 6 -0.000000549 0.000000786 0.000000568 19 6 -0.000000202 0.000000299 0.000000322 20 6 -0.000000155 0.000000246 0.000000123 21 6 -0.000000027 -0.000000088 -0.000000129 22 6 0.000000015 -0.000000031 0.000000027 23 6 -0.000000008 -0.000000026 0.000000009 24 6 0.000000477 -0.000000028 0.000000120 25 6 0.000000944 0.000000062 0.000000204 26 6 0.000000937 0.000000038 0.000000253 27 6 0.000001378 0.000000171 0.000000341 28 6 0.000001825 0.000000138 0.000000477 29 6 0.000001823 0.000000072 0.000000496 30 6 0.000001385 0.000000118 0.000000335 31 6 0.000002338 0.000000103 0.000000386 32 1 -0.000001486 -0.000000610 -0.000000782 33 1 -0.000001565 -0.000000600 -0.000000771 34 1 -0.000001280 0.000000478 0.000000181 35 1 -0.000000591 0.000000964 0.000000736 36 1 0.000000307 -0.000000079 -0.000000026 37 1 -0.000000115 -0.000000016 -0.000000004 38 1 0.000000612 0.000000001 0.000000116 39 1 0.000001398 0.000000088 0.000000294 40 1 0.000002187 0.000000143 0.000000499 41 1 0.000001390 0.000000090 0.000000303 42 1 -0.000000184 -0.000000622 -0.000000555 43 1 -0.000000523 -0.000000744 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002663 RMS 0.000000755 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 0.000000021 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 67 DE= 1.32D-11 DEPred=-3.01D-12 R=-4.39D+00 Trust test=-4.39D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00041 0.00336 0.00499 0.00592 0.01006 Eigenvalues --- 0.01127 0.01477 0.01525 0.01700 0.01787 Eigenvalues --- 0.01796 0.01824 0.01882 0.02051 0.02064 Eigenvalues --- 0.02082 0.02104 0.02129 0.02133 0.02169 Eigenvalues --- 0.02173 0.02183 0.02201 0.02214 0.02232 Eigenvalues --- 0.02304 0.02397 0.02416 0.02467 0.02500 Eigenvalues --- 0.02522 0.04113 0.04669 0.04851 0.05141 Eigenvalues --- 0.05480 0.06184 0.06651 0.07115 0.07347 Eigenvalues --- 0.07484 0.08463 0.09349 0.11398 0.12693 Eigenvalues --- 0.14741 0.15654 0.15787 0.15912 0.15977 Eigenvalues --- 0.15996 0.16006 0.16017 0.16031 0.16087 Eigenvalues --- 0.16195 0.16319 0.18673 0.20737 0.22012 Eigenvalues --- 0.22479 0.22961 0.23080 0.23498 0.23771 Eigenvalues --- 0.23901 0.24171 0.24253 0.24716 0.25041 Eigenvalues --- 0.25136 0.25262 0.25486 0.25800 0.26275 Eigenvalues --- 0.27442 0.28415 0.31588 0.33354 0.34312 Eigenvalues --- 0.34379 0.34765 0.34988 0.35239 0.35323 Eigenvalues --- 0.35356 0.35394 0.35442 0.35575 0.35796 Eigenvalues --- 0.35854 0.35987 0.36312 0.36767 0.39809 Eigenvalues --- 0.39910 0.40759 0.41263 0.41762 0.42389 Eigenvalues --- 0.42976 0.43634 0.44771 0.45536 0.45733 Eigenvalues --- 0.46550 0.46570 0.46763 0.47384 0.48593 Eigenvalues --- 0.49244 0.50180 0.51450 0.51956 0.52242 Eigenvalues --- 0.53447 0.54048 0.54274 0.55709 0.57393 Eigenvalues --- 0.59754 0.66183 1.26452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.86092372D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.83596 0.16404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 -0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 -0.00000 0.00000 0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 -0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 -0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R35 2.78023 0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 -0.00000 -0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 -0.00000 -0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 -0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 -0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 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0.06789 D59 3.13898 0.00000 -0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 0.00000 0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 -0.00000 -0.00000 0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12300 0.00000 -0.00000 0.00000 0.00000 -3.12300 D73 -3.06783 0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 0.00000 -0.00000 0.00000 0.00000 0.01495 D75 0.00354 -0.00000 0.00000 -0.00000 0.00000 0.00354 D76 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 3.13518 D77 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-0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 0.00000 0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.811220D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190270 5.354458 7.722090 2 9 0 -0.344005 7.429794 1.434601 3 9 0 2.934384 10.161150 4.812045 4 8 0 2.704690 5.928748 5.037164 5 1 0 1.758401 5.737548 4.980419 6 7 0 5.193133 6.071985 1.651753 7 7 0 4.919352 8.139126 2.531011 8 7 0 4.746130 7.191221 3.480003 9 7 0 1.870565 7.727012 8.747128 10 7 0 -0.083966 9.144909 15.957700 11 6 0 5.185174 7.417335 1.457170 12 6 0 4.908815 5.969093 2.937719 13 6 0 4.398252 7.547532 4.833176 14 6 0 2.893235 7.321127 5.129240 15 6 0 2.002714 8.103250 4.109085 16 6 0 1.188290 7.402128 3.213854 17 6 0 0.434970 8.117601 2.294459 18 6 0 0.419862 9.513689 2.277644 19 6 0 1.253701 10.206752 3.140472 20 6 0 2.035009 9.495765 4.012566 21 6 0 2.540023 7.843625 6.467130 22 6 0 2.190737 7.122122 7.591760 23 6 0 1.766262 5.502504 9.344085 24 6 0 1.638428 6.849375 9.728965 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088884 6.426557 12.139422 27 6 0 0.740210 6.891740 13.397824 28 6 0 0.569743 8.267098 13.607349 29 6 0 0.752293 9.169068 12.548984 30 6 0 1.100372 8.693410 11.295567 31 6 0 0.209354 8.751034 14.903699 32 1 0 5.387091 7.879743 0.500212 33 1 0 4.812948 5.058634 3.511156 34 1 0 1.162584 6.319535 3.176734 35 1 0 -0.287894 10.011846 1.614652 36 1 0 2.549578 8.921497 6.592727 37 1 0 1.620465 4.619413 9.951615 38 1 0 1.220986 5.359271 12.000099 39 1 0 0.600889 6.196382 14.218097 40 1 0 0.620267 10.232784 12.714066 41 1 0 1.242756 9.382995 10.471278 42 1 0 4.653377 8.595535 4.974125 43 1 0 4.975031 6.932529 5.528056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089576 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801790 4.456078 4.580343 0.967078 0.000000 6 N 6.810361 5.705322 5.640094 4.204030 4.794710 7 N 6.492269 5.422933 3.637554 4.008903 4.664632 8 N 5.282179 5.490907 3.725216 2.861130 3.645674 9 N 2.604213 7.646288 4.747802 4.206347 4.261296 10 N 9.346922 14.626335 11.591757 11.720854 11.640667 11 C 7.243903 5.529239 4.883622 4.602722 5.194010 12 C 5.537009 5.655539 4.998482 3.044251 3.761827 13 C 4.246243 5.835510 2.995723 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543659 3.621257 2.365822 2.466284 2.532875 16 C 5.051841 2.348284 3.635280 2.791913 2.493312 17 C 6.338392 1.348791 4.094069 4.179131 3.824984 18 C 7.076407 2.374202 3.628390 5.068254 4.832797 19 C 6.738927 3.629622 2.370850 4.899401 4.859414 20 C 5.561932 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815086 2.875023 2.395552 2.693845 22 C 1.772462 6.665598 4.185155 2.866052 2.987150 23 C 1.683024 8.409972 6.603551 4.428533 4.369999 24 C 2.562588 8.547714 6.068235 4.898721 4.878447 25 C 3.992440 9.774584 7.074984 6.358556 6.314357 26 C 4.677101 10.846790 8.428731 7.300734 7.223179 27 C 6.056391 12.024298 9.445584 8.642174 8.556961 28 C 6.763569 12.235678 9.302491 9.136408 9.068377 29 C 6.318064 11.302940 8.099752 8.410646 8.370828 30 C 5.010610 10.045975 6.895935 7.027432 7.003657 31 C 8.187568 13.545054 10.547782 10.561274 10.485806 32 H 8.291697 5.824174 5.460082 5.620106 6.150500 33 H 4.969700 6.043893 5.590795 2.744185 3.456865 34 H 4.758967 2.556856 4.535584 2.447857 1.986702 35 H 8.070524 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099530 2.203553 3.376445 3.655547 37 H 2.415730 9.181335 7.671533 5.200167 5.097258 38 H 4.386446 10.879615 8.812600 7.141999 7.050377 39 H 6.740406 12.877574 10.470836 9.422692 9.321215 40 H 7.154216 11.662457 8.234210 9.044577 9.017305 41 H 4.968393 9.380530 5.957689 6.602929 6.610954 42 H 4.911495 6.233860 2.330742 3.303499 4.068048 43 H 3.880590 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007679 6.935781 6.024828 0.000000 10 N 15.554767 14.363871 13.521821 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014115 15.524617 12 C 1.321034 2.207841 1.346899 6.787524 14.301524 13 C 3.595904 2.433411 1.441892 4.662665 12.099460 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655154 12.075967 16 C 4.499801 3.863971 3.574010 5.584637 12.925229 17 C 5.218978 4.490669 4.566157 6.621966 13.711631 18 C 5.917870 4.711585 5.055306 6.866657 13.694298 19 C 5.901839 4.252472 4.626636 6.161512 12.930515 20 C 5.222017 3.514956 3.597878 5.056838 12.136696 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738015 5.838734 4.841627 1.342862 8.902522 23 C 8.440363 7.956867 6.791085 2.305574 7.773697 24 C 8.858986 8.014891 6.987432 1.337213 6.858080 25 C 10.281728 9.325375 8.352168 2.437193 5.387105 26 C 11.267732 10.484605 9.431102 3.716162 4.831590 27 C 12.588515 11.709348 10.700479 4.858431 3.508419 28 C 13.005020 11.900452 11.007400 5.060195 2.592689 29 C 12.168098 10.898851 10.104901 4.217127 3.509881 30 C 10.799338 9.576496 8.753922 2.832254 4.831356 31 C 14.409352 13.252997 12.390164 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572159 13.985489 34 H 4.316499 4.223881 3.700487 5.788914 13.148754 35 H 6.750225 5.609118 6.064392 7.794333 14.370671 36 H 6.286599 4.767124 4.184225 2.555250 9.730786 37 H 9.152138 8.850785 7.633200 3.342231 7.710918 38 H 11.107393 10.538935 9.400783 4.075533 5.629970 39 H 13.379730 12.609970 11.553328 5.821203 3.491284 40 H 12.672731 11.249896 10.561333 4.855794 3.492933 41 H 10.215297 8.838123 8.121295 2.471663 5.649576 42 H 4.206875 2.499572 2.052584 4.768011 11.974271 43 H 3.976661 3.231294 2.076979 4.542173 11.801083 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270065 1.550480 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365920 3.996517 3.598222 2.565561 1.398677 17 C 4.873999 5.004514 4.741061 3.835808 2.398103 18 C 5.270302 5.757652 5.120948 4.365376 2.801596 19 C 5.105961 5.599885 4.452516 3.869122 2.433917 20 C 4.557792 4.674556 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832789 5.511581 3.558635 2.568484 3.623118 23 C 8.806757 7.150865 5.608727 4.726772 5.850215 24 C 9.018015 7.588897 5.663286 4.791092 5.769572 25 C 10.383194 9.013999 6.984053 6.162054 7.047042 26 C 11.483542 9.973589 8.098749 7.293736 8.254253 27 C 12.751987 11.297891 9.336195 8.555079 9.452108 28 C 13.025021 11.745186 9.600072 8.841483 9.607147 29 C 12.072586 10.949563 8.686546 7.940473 8.598337 30 C 10.728841 9.580176 7.345172 6.566666 7.266913 31 C 14.399537 13.153281 10.973182 10.236596 10.961726 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510354 3.770170 3.836837 2.794748 2.180994 35 H 6.058940 6.715663 6.196103 5.450860 3.887393 36 H 5.965133 5.257544 2.898516 2.195695 2.671528 37 H 9.627623 7.863182 6.518313 5.672257 6.813104 38 H 11.450056 9.802995 8.139306 7.338529 8.390985 39 H 13.614244 12.077119 10.213829 9.440721 10.382359 40 H 12.469276 11.495550 9.142876 8.436452 8.971720 41 H 10.032977 9.047057 6.716716 5.959258 6.533971 42 H 3.746991 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550479 4.681612 4.983572 4.278510 3.001581 22 C 4.499929 5.668782 6.090601 5.496084 4.297564 23 C 6.443784 7.635987 8.236322 7.802402 6.666592 24 C 6.553994 7.637316 8.006602 7.404610 6.311725 25 C 7.861125 8.855491 9.106012 8.442831 7.428723 26 C 8.979275 10.010521 10.355320 9.762076 8.738476 27 C 10.206591 11.174999 11.429595 10.791953 9.825503 28 C 10.447751 11.314680 11.399065 10.667032 9.783480 29 C 9.510879 10.313173 10.282495 9.478834 8.638432 30 C 8.184694 9.044018 9.080688 8.295739 7.386435 31 C 11.808062 12.627156 12.650819 11.898877 11.068171 32 H 5.022142 5.272514 5.522899 5.428707 5.117091 33 H 4.326488 5.477620 6.377168 6.269670 5.258944 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848332 3.905027 2.692915 37 H 7.302582 8.501456 9.180698 8.817286 7.695645 38 H 9.020667 10.120556 10.603166 10.099116 9.031827 39 H 11.085676 12.078565 12.394019 11.799280 10.821066 40 H 9.929214 10.633745 10.463086 9.594562 8.846513 41 H 7.523098 8.313489 8.235890 7.376952 6.508098 42 H 4.065661 5.020357 5.102613 4.185223 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024017 4.730657 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220159 4.265429 2.794416 29 C 6.476243 5.552763 4.974254 3.757488 2.422286 30 C 5.109651 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748786 6.624667 5.695298 4.224309 32 H 6.611446 7.815416 9.847627 10.014191 11.360385 33 H 4.654046 5.271177 6.595634 7.207322 8.651507 34 H 3.879032 4.603662 6.250455 6.590819 7.961115 35 H 6.020368 7.086602 9.181387 8.919306 9.958126 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835572 3.486786 1.081757 2.241121 2.944460 38 H 6.206901 4.845773 2.715189 2.748221 2.168154 39 H 8.157888 6.876987 5.059204 4.653513 3.405155 40 H 6.958287 6.195209 5.919934 4.625466 3.406385 41 H 4.481715 3.781777 4.074657 2.669610 2.150343 42 H 2.694569 3.884270 6.082666 5.894701 7.090498 43 H 2.764275 3.470894 5.186833 5.365396 6.680052 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492299 13.744746 13.969751 12.973689 11.643784 33 H 9.496675 10.848672 11.411930 10.726925 9.359053 34 H 8.963630 10.245804 10.627427 9.804450 8.458996 35 H 11.203597 12.232547 12.149258 11.015983 9.868418 36 H 6.254932 7.328238 7.317986 6.226437 4.926350 37 H 2.887013 4.220743 5.270106 5.310311 4.321360 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876025 3.396044 2.145502 1.084091 42 H 8.291656 9.443225 9.555967 8.539665 7.252176 43 H 7.685590 8.936924 9.298527 8.492764 7.167835 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830313 4.165822 0.000000 34 H 12.014264 5.238747 3.876450 0.000000 35 H 13.357981 6.163870 7.358643 4.263467 0.000000 36 H 8.635853 6.801137 5.435129 4.512534 5.832781 37 H 6.601867 10.683925 7.201693 6.999935 10.110644 38 H 4.578028 12.488260 9.222513 8.875658 11.479577 39 H 2.673873 14.626066 11.561769 11.056327 13.198277 40 H 2.675617 13.320572 11.359752 10.323194 11.138696 41 H 4.594959 10.902176 8.938102 7.912117 9.009893 42 H 10.879796 4.589836 3.830850 4.538328 6.140696 43 H 10.673392 5.132858 2.757832 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610166 2.214331 0.000000 39 H 8.328860 4.661462 2.450466 0.000000 40 H 6.550764 6.335729 4.962030 4.307555 0.000000 41 H 4.118729 4.806706 4.304431 4.960357 2.477848 42 H 2.674340 7.055743 8.462803 10.374469 8.879935 43 H 3.312452 6.014273 7.645609 9.756630 9.027424 41 42 43 41 H 0.000000 42 H 6.516987 0.000000 43 H 6.661088 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149176 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050436170 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3426. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2061 1275. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3426. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2489 1738. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 1 cycles NFock= 1 Conv=0.65D-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 -0.000000439 -0.000000066 -0.000000138 2 9 -0.000001340 0.000001014 0.000000619 3 9 0.000000308 -0.000000033 0.000000053 4 8 -0.000000884 -0.000000031 -0.000000199 5 1 -0.000001070 0.000000185 -0.000000001 6 7 -0.000001668 -0.000000595 -0.000000887 7 7 -0.000000963 -0.000000672 -0.000000564 8 7 -0.000000976 -0.000000503 -0.000000658 9 7 0.000000472 0.000000077 0.000000078 10 7 0.000002716 0.000000160 0.000000591 11 6 -0.000001357 -0.000000631 -0.000000777 12 6 -0.000001465 -0.000000497 -0.000000690 13 6 -0.000000517 -0.000000575 -0.000000639 14 6 -0.000000467 -0.000000034 -0.000000304 15 6 -0.000000602 0.000000095 0.000000037 16 6 -0.000000957 0.000000501 0.000000229 17 6 -0.000000933 0.000000869 0.000000493 18 6 -0.000000474 0.000000823 0.000000597 19 6 -0.000000293 0.000000106 0.000000238 20 6 -0.000000313 0.000000234 0.000000019 21 6 -0.000000029 -0.000000103 -0.000000142 22 6 -0.000000001 -0.000000100 0.000000068 23 6 0.000000004 -0.000000054 0.000000011 24 6 0.000000493 -0.000000028 0.000000059 25 6 0.000000929 0.000000070 0.000000219 26 6 0.000000917 0.000000019 0.000000258 27 6 0.000001388 0.000000052 0.000000305 28 6 0.000001856 0.000000060 0.000000392 29 6 0.000001864 0.000000155 0.000000396 30 6 0.000001406 0.000000123 0.000000280 31 6 0.000002231 0.000000238 0.000000684 32 1 -0.000001482 -0.000000610 -0.000000778 33 1 -0.000001563 -0.000000626 -0.000000763 34 1 -0.000001275 0.000000486 0.000000185 35 1 -0.000000557 0.000000943 0.000000744 36 1 0.000000296 -0.000000039 -0.000000017 37 1 -0.000000105 -0.000000006 -0.000000003 38 1 0.000000597 0.000000007 0.000000105 39 1 0.000001386 0.000000087 0.000000309 40 1 0.000002194 0.000000176 0.000000522 41 1 0.000001397 0.000000083 0.000000318 42 1 -0.000000192 -0.000000624 -0.000000550 43 1 -0.000000532 -0.000000740 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002716 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000058 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 68 Trust test= 0.00D+00 RLast= 3.61D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00302 0.00493 0.00613 0.01010 Eigenvalues --- 0.01147 0.01480 0.01510 0.01704 0.01778 Eigenvalues --- 0.01794 0.01840 0.01901 0.02056 0.02065 Eigenvalues --- 0.02100 0.02110 0.02129 0.02134 0.02171 Eigenvalues --- 0.02175 0.02182 0.02201 0.02214 0.02231 Eigenvalues --- 0.02304 0.02397 0.02416 0.02477 0.02509 Eigenvalues --- 0.02524 0.04104 0.04678 0.04849 0.05148 Eigenvalues --- 0.05487 0.06280 0.06655 0.07168 0.07356 Eigenvalues --- 0.07497 0.08462 0.09375 0.11484 0.12717 Eigenvalues --- 0.14778 0.15673 0.15845 0.15915 0.15983 Eigenvalues --- 0.15996 0.16006 0.16015 0.16031 0.16090 Eigenvalues --- 0.16190 0.16348 0.18754 0.21030 0.22018 Eigenvalues --- 0.22505 0.22987 0.23099 0.23488 0.23774 Eigenvalues --- 0.23916 0.24172 0.24246 0.24737 0.25027 Eigenvalues --- 0.25136 0.25263 0.25488 0.25802 0.26257 Eigenvalues --- 0.27465 0.28427 0.31590 0.33464 0.34355 Eigenvalues --- 0.34398 0.34767 0.34992 0.35238 0.35324 Eigenvalues --- 0.35357 0.35406 0.35442 0.35575 0.35790 Eigenvalues --- 0.35851 0.36014 0.36285 0.36755 0.39823 Eigenvalues --- 0.39981 0.40487 0.41248 0.41768 0.42393 Eigenvalues --- 0.42997 0.43707 0.44853 0.45545 0.45721 Eigenvalues --- 0.46528 0.46575 0.46789 0.47376 0.48583 Eigenvalues --- 0.49227 0.50316 0.51416 0.51908 0.52193 Eigenvalues --- 0.53384 0.54079 0.54292 0.55691 0.57408 Eigenvalues --- 0.59786 0.66288 1.26429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.56257435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19035 0.80965 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34947 0.00000 -0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 -0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 0.00000 -0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 -0.00000 0.00000 2.59848 R5 1.82751 0.00000 -0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 -0.00000 0.00000 0.00000 2.66092 R7 2.56884 -0.00000 -0.00000 0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 -0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 -0.00000 0.00000 2.49614 R11 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 -0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 0.00000 -0.00000 0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 0.00000 -0.00000 2.19737 R16 2.04437 0.00000 -0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 -0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 0.00000 -0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 -0.00000 -0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 -0.00000 0.00000 -0.00000 2.60985 R32 2.05074 0.00000 -0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04422 0.00000 -0.00000 0.00000 0.00000 2.04422 R35 2.78023 0.00000 -0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 -0.00000 0.00000 0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 -0.00000 0.00000 0.00000 2.04925 R40 2.64870 0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 0.00000 0.00000 -0.00000 0.00000 2.61743 R45 2.04944 0.00000 0.00000 -0.00000 0.00000 2.04944 R46 2.04863 -0.00000 -0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 0.00000 -0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 -0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 -0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 -0.00000 0.00000 0.00000 2.25391 A8 1.95787 -0.00000 -0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 -0.00000 0.00000 2.15142 A11 2.12130 0.00000 -0.00000 0.00000 -0.00000 2.12130 A12 1.92544 0.00000 -0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 -0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 -0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 -0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.094734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190263 5.354459 7.722088 2 9 0 -0.343990 7.429793 1.434578 3 9 0 2.934371 10.161153 4.812046 4 8 0 2.704681 5.928750 5.037163 5 1 0 1.758392 5.737550 4.980417 6 7 0 5.193139 6.071983 1.651764 7 7 0 4.919354 8.139125 2.531018 8 7 0 4.746127 7.191222 3.480010 9 7 0 1.870555 7.727012 8.747128 10 7 0 -0.083946 9.144906 15.957709 11 6 0 5.185181 7.417332 1.457179 12 6 0 4.908815 5.969093 2.937728 13 6 0 4.398243 7.547535 4.833181 14 6 0 2.893225 7.321129 5.129239 15 6 0 2.002710 8.103251 4.109080 16 6 0 1.188292 7.402129 3.213843 17 6 0 0.434978 8.117602 2.294443 18 6 0 0.419868 9.513689 2.277627 19 6 0 1.253700 10.206752 3.140461 20 6 0 2.035003 9.495767 4.012561 21 6 0 2.540009 7.843626 6.467128 22 6 0 2.190726 7.122124 7.591759 23 6 0 1.766259 5.502504 9.344085 24 6 0 1.638423 6.849375 9.728966 25 6 0 1.271640 7.319078 11.074100 26 6 0 1.088890 6.426556 12.139424 27 6 0 0.740220 6.891738 13.397828 28 6 0 0.569752 8.267096 13.607354 29 6 0 0.752296 9.169066 12.548988 30 6 0 1.100370 8.693409 11.295570 31 6 0 0.209370 8.751031 14.903706 32 1 0 5.387102 7.879740 0.500221 33 1 0 4.812946 5.058635 3.511166 34 1 0 1.162589 6.319536 3.176722 35 1 0 -0.287882 10.011846 1.614629 36 1 0 2.549561 8.921499 6.592725 37 1 0 1.620465 4.619413 9.951615 38 1 0 1.220993 5.359270 12.000101 39 1 0 0.600905 6.196380 14.218101 40 1 0 0.620269 10.232782 12.714071 41 1 0 1.242750 9.382994 10.471280 42 1 0 4.653367 8.595538 4.974130 43 1 0 4.975019 6.932532 5.528065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089586 0.000000 3 F 5.668011 5.441992 0.000000 4 O 2.793432 4.952387 4.244605 0.000000 5 H 2.801791 4.456082 4.580343 0.967079 0.000000 6 N 6.810356 5.705315 5.640100 4.204030 4.794712 7 N 6.492266 5.422926 3.637560 4.008902 4.664633 8 N 5.282174 5.490902 3.725221 2.861129 3.645675 9 N 2.604213 7.646302 4.747801 4.206347 4.261297 10 N 9.346922 14.626365 11.591756 11.720854 11.640671 11 C 7.243899 5.529231 4.883629 4.602721 5.194012 12 C 5.537003 5.655534 4.998486 3.044250 3.761829 13 C 4.246239 5.835507 2.995725 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543662 3.621257 2.365822 2.466284 2.532876 16 C 5.051849 2.348284 3.635280 2.791913 2.493315 17 C 6.338400 1.348791 4.094069 4.179131 3.824987 18 C 7.076415 2.374202 3.628390 5.068254 4.832799 19 C 6.738932 3.629621 2.370850 4.899400 4.859415 20 C 5.561935 4.071100 1.375056 3.771191 3.890688 21 C 2.809484 5.815090 2.875022 2.395552 2.693844 22 C 1.772463 6.665607 4.185154 2.866051 2.987150 23 C 1.683024 8.409987 6.603550 4.428533 4.370001 24 C 2.562588 8.547731 6.068234 4.898721 4.878449 25 C 3.992440 9.774605 7.074983 6.358556 6.314360 26 C 4.677101 10.846813 8.428730 7.300734 7.223182 27 C 6.056391 12.024324 9.445582 8.642174 8.556964 28 C 6.763569 12.235705 9.302490 9.136409 9.068380 29 C 6.318064 11.302965 8.099750 8.410646 8.370831 30 C 5.010611 10.045997 6.895934 7.027432 7.003660 31 C 8.187568 13.545083 10.547780 10.561274 10.485810 32 H 8.291694 5.824165 5.460089 5.620105 6.150501 33 H 4.969693 6.043890 5.590798 2.744185 3.456867 34 H 4.758975 2.556857 4.535584 2.447856 1.986706 35 H 8.070533 2.588931 4.541881 6.110715 5.812518 36 H 3.758767 6.099533 2.203552 3.376445 3.655546 37 H 2.415730 9.181353 7.671532 5.200167 5.097261 38 H 4.386445 10.879638 8.812598 7.141999 7.050381 39 H 6.740406 12.877601 10.470834 9.422693 9.321219 40 H 7.154216 11.662482 8.234209 9.044577 9.017308 41 H 4.968393 9.380550 5.957688 6.602930 6.610956 42 H 4.911492 6.233856 2.330744 3.303499 4.068048 43 H 3.880582 6.730213 3.885990 2.530415 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007676 6.935780 6.024825 0.000000 10 N 15.554760 14.363866 13.521814 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014113 15.524612 12 C 1.321034 2.207841 1.346899 6.787520 14.301515 13 C 3.595904 2.433411 1.441892 4.662660 12.099452 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510354 3.316381 2.958694 4.655160 12.075976 16 C 4.499798 3.863966 3.574006 5.584647 12.925246 17 C 5.218974 4.490663 4.566154 6.621978 13.711655 18 C 5.917868 4.711582 5.055304 6.866670 13.694323 19 C 5.901840 4.252472 4.626636 6.161520 12.930532 20 C 5.222019 3.514958 3.597879 5.056843 12.136704 21 C 5.776293 4.608858 3.770340 2.379110 9.932250 22 C 6.738013 5.838733 4.841624 1.342862 8.902522 23 C 8.440357 7.956863 6.791079 2.305574 7.773697 24 C 8.858981 8.014887 6.987427 1.337213 6.858080 25 C 10.281723 9.325371 8.352162 2.437193 5.387105 26 C 11.267724 10.484600 9.431095 3.716162 4.831590 27 C 12.588507 11.709342 10.700471 4.858431 3.508419 28 C 13.005013 11.900447 11.007393 5.060195 2.592689 29 C 12.168094 10.898848 10.104895 4.217127 3.509881 30 C 10.799334 9.576494 8.753918 2.832254 4.831356 31 C 14.409345 13.252992 12.390157 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445879 33 H 2.151464 3.234414 2.133861 6.572153 13.985478 34 H 4.316493 4.223875 3.700482 5.788923 13.148771 35 H 6.750221 5.609114 6.064389 7.794347 14.370703 36 H 6.286600 4.767126 4.184227 2.555249 9.730786 37 H 9.152131 8.850780 7.633193 3.342231 7.710918 38 H 11.107385 10.538929 9.400775 4.075533 5.629970 39 H 13.379721 12.609964 11.553319 5.821203 3.491284 40 H 12.672728 11.249893 10.561329 4.855794 3.492933 41 H 10.215295 8.838122 8.121292 2.471663 5.649576 42 H 4.206875 2.499572 2.052584 4.768008 11.974262 43 H 3.976661 3.231294 2.076979 4.542165 11.801068 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198951 3.791061 2.563538 1.563796 0.000000 16 C 4.365916 3.996514 3.598220 2.565561 1.398677 17 C 4.873994 5.004510 4.741059 3.835807 2.398103 18 C 5.270299 5.757651 5.120946 4.365376 2.801596 19 C 5.105961 5.599885 4.452515 3.869121 2.433917 20 C 4.557795 4.674558 3.170793 2.590862 1.396230 21 C 5.681396 4.645620 2.492085 1.479092 2.432384 22 C 6.832787 5.511577 3.558631 2.568484 3.623123 23 C 8.806752 7.150858 5.608721 4.726772 5.850220 24 C 9.018011 7.588891 5.663280 4.791092 5.769578 25 C 10.383190 9.013992 6.984047 6.162054 7.047049 26 C 11.483537 9.973581 8.098741 7.293736 8.254260 27 C 12.751981 11.297882 9.336187 8.555078 9.452116 28 C 13.025016 11.745178 9.600064 8.841483 9.607155 29 C 12.072583 10.949557 8.686540 7.940473 8.598346 30 C 10.728839 9.580170 7.345166 6.566667 7.266921 31 C 14.399532 13.153273 10.973173 10.236596 10.961735 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510347 3.770164 3.836834 2.794747 2.180994 35 H 6.058936 6.715661 6.196101 5.450860 3.887393 36 H 5.965136 5.257545 2.898517 2.195696 2.671530 37 H 9.627617 7.863173 6.518307 5.672257 6.813110 38 H 11.450049 9.802985 8.139298 7.338528 8.390992 39 H 13.614237 12.077109 10.213821 9.440721 10.382367 40 H 12.469274 11.495544 9.142870 8.436452 8.971729 41 H 10.032977 9.047053 6.716712 5.959258 6.533979 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806345 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370439 1.369851 0.000000 21 C 3.550483 4.681616 4.983576 4.278512 3.001583 22 C 4.499936 5.668791 6.090609 5.496090 4.297567 23 C 6.443795 7.636000 8.236334 7.802411 6.666597 24 C 6.554005 7.637330 8.006616 7.404619 6.311731 25 C 7.861138 8.855508 9.106029 8.442844 7.428730 26 C 8.979289 10.010540 10.355338 9.762089 8.738483 27 C 10.206607 11.175020 11.429616 10.791967 9.825510 28 C 10.447767 11.314702 11.399087 10.667047 9.783488 29 C 9.510894 10.313194 10.282516 9.478849 8.638440 30 C 8.184708 9.044036 9.080707 8.295753 7.386442 31 C 11.808079 12.627179 12.650843 11.898894 11.068179 32 H 5.022137 5.272508 5.522896 5.428707 5.117094 33 H 4.326486 5.477618 6.377167 6.269670 5.258946 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946946 4.857257 4.848335 3.905030 2.692916 37 H 7.302593 8.501470 9.180712 8.817295 7.695650 38 H 9.020681 10.120574 10.603184 10.099127 9.031833 39 H 11.085692 12.078587 12.394041 11.799294 10.821074 40 H 9.929229 10.633766 10.463107 9.594577 8.846521 41 H 7.523111 8.313506 8.235907 7.376965 6.508105 42 H 4.065659 5.020354 5.102611 4.185222 2.931016 43 H 4.462673 5.698480 6.162558 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024017 4.730658 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220159 4.265429 2.794416 29 C 6.476243 5.552763 4.974254 3.757488 2.422286 30 C 5.109651 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748786 6.624667 5.695298 4.224309 32 H 6.611447 7.815415 9.847623 10.014189 11.360382 33 H 4.654045 5.271172 6.595625 7.207314 8.651498 34 H 3.879035 4.603668 6.250466 6.590830 7.961128 35 H 6.020373 7.086612 9.181402 8.919323 9.958147 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944460 38 H 6.206901 4.845773 2.715189 2.748221 2.168154 39 H 8.157888 6.876987 5.059204 4.653513 3.405155 40 H 6.958287 6.195209 5.919934 4.625466 3.406385 41 H 4.481715 3.781777 4.074657 2.669610 2.150343 42 H 2.694568 3.884267 6.082661 5.894696 7.090491 43 H 2.764273 3.470888 5.186823 5.365385 6.680040 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492295 13.744742 13.969747 12.973688 11.643783 33 H 9.496665 10.848661 11.411921 10.726917 9.359046 34 H 8.963644 10.245820 10.627443 9.804465 8.459009 35 H 11.203621 12.232573 12.149286 11.016009 9.868441 36 H 6.254932 7.328238 7.317985 6.226437 4.926350 37 H 2.887013 4.220743 5.270106 5.310311 4.321360 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876025 3.396044 2.145502 1.084091 42 H 8.291648 9.443217 9.555959 8.539659 7.252170 43 H 7.685576 8.936910 9.298513 8.492752 7.167824 31 32 33 34 35 31 C 0.000000 32 H 15.330637 0.000000 33 H 12.830302 4.165822 0.000000 34 H 12.014281 5.238741 3.876446 0.000000 35 H 13.358011 6.163865 7.358641 4.263467 0.000000 36 H 8.635853 6.801140 5.435130 4.512536 5.832785 37 H 6.601867 10.683920 7.201683 6.999946 10.110660 38 H 4.578028 12.488254 9.222501 8.875671 11.479599 39 H 2.673873 14.626060 11.561757 11.056343 13.198304 40 H 2.675617 13.320572 11.359744 10.323208 11.138723 41 H 4.594959 10.902177 8.938097 7.912129 9.009914 42 H 10.879787 4.589836 3.830850 4.538325 6.140693 43 H 10.673377 5.132858 2.757832 4.520974 7.245362 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610166 2.214331 0.000000 39 H 8.328860 4.661462 2.450467 0.000000 40 H 6.550764 6.335729 4.962030 4.307555 0.000000 41 H 4.118729 4.806706 4.304431 4.960357 2.477848 42 H 2.674341 7.055737 8.462795 10.374460 8.879929 43 H 3.312451 6.014262 7.645595 9.756615 9.027412 41 42 43 41 H 0.000000 42 H 6.516983 0.000000 43 H 6.661079 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149179 0.0583584 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048293411 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000006 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 4.22D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2997 857. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 5 cycles NFock= 5 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 -0.000000449 -0.000000045 -0.000000119 2 9 -0.000001394 0.000000997 0.000000609 3 9 0.000000254 -0.000000110 -0.000000047 4 8 -0.000000952 -0.000000050 -0.000000210 5 1 -0.000001011 0.000000211 0.000000004 6 7 -0.000001736 -0.000000602 -0.000000842 7 7 -0.000000907 -0.000000586 -0.000000639 8 7 -0.000000974 -0.000000574 -0.000000681 9 7 0.000000489 -0.000000005 0.000000050 10 7 0.000002659 0.000000194 0.000000622 11 6 -0.000001390 -0.000000585 -0.000000749 12 6 -0.000001426 -0.000000582 -0.000000716 13 6 -0.000000537 -0.000000551 -0.000000541 14 6 -0.000000475 -0.000000132 -0.000000203 15 6 -0.000000512 0.000000183 0.000000096 16 6 -0.000000965 0.000000460 0.000000219 17 6 -0.000000988 0.000000707 0.000000442 18 6 -0.000000563 0.000000759 0.000000540 19 6 -0.000000165 0.000000453 0.000000364 20 6 -0.000000194 0.000000184 0.000000089 21 6 -0.000000028 -0.000000093 -0.000000104 22 6 0.000000035 -0.000000046 0.000000022 23 6 0.000000016 0.000000007 -0.000000026 24 6 0.000000477 -0.000000013 0.000000113 25 6 0.000000947 0.000000063 0.000000195 26 6 0.000000955 0.000000039 0.000000198 27 6 0.000001391 0.000000084 0.000000319 28 6 0.000001838 0.000000115 0.000000418 29 6 0.000001840 0.000000128 0.000000420 30 6 0.000001402 0.000000078 0.000000305 31 6 0.000002293 0.000000171 0.000000566 32 1 -0.000001492 -0.000000609 -0.000000776 33 1 -0.000001568 -0.000000597 -0.000000776 34 1 -0.000001288 0.000000475 0.000000188 35 1 -0.000000616 0.000000971 0.000000724 36 1 0.000000301 -0.000000087 -0.000000028 37 1 -0.000000125 0.000000009 -0.000000022 38 1 0.000000600 0.000000015 0.000000116 39 1 0.000001385 0.000000080 0.000000312 40 1 0.000002184 0.000000158 0.000000511 41 1 0.000001389 0.000000085 0.000000319 42 1 -0.000000178 -0.000000618 -0.000000557 43 1 -0.000000523 -0.000000739 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002659 RMS 0.000000755 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 0.000000015 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 69 DE= 8.23D-11 DEPred=-6.09D-12 R=-1.35D+01 Trust test=-1.35D+01 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00337 0.00495 0.00616 0.01005 Eigenvalues --- 0.01129 0.01466 0.01534 0.01698 0.01788 Eigenvalues --- 0.01805 0.01833 0.01873 0.02057 0.02065 Eigenvalues --- 0.02088 0.02098 0.02128 0.02132 0.02170 Eigenvalues --- 0.02173 0.02182 0.02201 0.02215 0.02260 Eigenvalues --- 0.02311 0.02398 0.02416 0.02471 0.02503 Eigenvalues --- 0.02521 0.04107 0.04679 0.04861 0.05171 Eigenvalues --- 0.05482 0.06199 0.06655 0.07158 0.07360 Eigenvalues --- 0.07482 0.08462 0.09353 0.11426 0.12708 Eigenvalues --- 0.14787 0.15624 0.15800 0.15912 0.15972 Eigenvalues --- 0.15997 0.16006 0.16014 0.16031 0.16091 Eigenvalues --- 0.16186 0.16337 0.18681 0.20756 0.22013 Eigenvalues --- 0.22502 0.22964 0.23085 0.23515 0.23778 Eigenvalues --- 0.23907 0.24176 0.24262 0.24713 0.25046 Eigenvalues --- 0.25140 0.25266 0.25481 0.25797 0.26258 Eigenvalues --- 0.27465 0.28410 0.31600 0.33394 0.34327 Eigenvalues --- 0.34380 0.34761 0.34991 0.35237 0.35324 Eigenvalues --- 0.35356 0.35396 0.35442 0.35577 0.35788 Eigenvalues --- 0.35850 0.35996 0.36314 0.36756 0.39826 Eigenvalues --- 0.39922 0.40772 0.41277 0.41744 0.42392 Eigenvalues --- 0.42997 0.43768 0.44817 0.45541 0.45751 Eigenvalues --- 0.46553 0.46596 0.46775 0.47371 0.48608 Eigenvalues --- 0.49204 0.50237 0.51461 0.51890 0.52206 Eigenvalues --- 0.53378 0.54107 0.54275 0.55699 0.57403 Eigenvalues --- 0.59745 0.66248 1.26461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-6.14982862D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.63455576D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 0.00000 0.00000 0.00000 3.18045 R3 2.54885 0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 -0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 -0.00000 0.00000 0.00000 0.00000 2.04423 R35 2.78023 -0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 -0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 0.00000 0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 -0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A23 1.95679 -0.00000 0.00000 0.00000 0.00000 1.95679 A24 1.93388 0.00000 0.00000 0.00000 0.00000 1.93388 A25 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A26 1.85190 -0.00000 0.00000 -0.00000 -0.00000 1.85189 A27 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A29 2.05914 -0.00000 0.00000 -0.00000 -0.00000 2.05914 A30 2.07354 0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 -0.00000 0.00000 0.00000 0.00000 2.13718 A32 2.07109 0.00000 0.00000 -0.00000 -0.00000 2.07109 A33 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12882 -0.00000 0.00000 -0.00000 -0.00000 2.12882 A36 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A37 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 A38 2.14214 0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 -0.00000 0.00000 -0.00000 -0.00000 2.07150 A40 2.04603 -0.00000 0.00000 -0.00000 -0.00000 2.04603 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A43 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A44 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 A45 2.01183 0.00000 0.00000 -0.00000 -0.00000 2.01183 A46 1.96698 0.00000 0.00000 0.00000 0.00000 1.96698 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A49 1.95070 0.00000 0.00000 0.00000 0.00000 1.95070 A50 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A51 2.23415 -0.00000 0.00000 0.00000 0.00000 2.23415 A52 1.99519 -0.00000 0.00000 -0.00000 -0.00000 1.99518 A53 2.10024 -0.00000 0.00000 -0.00000 -0.00000 2.10024 A54 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A56 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A57 2.08057 0.00000 0.00000 -0.00000 -0.00000 2.08057 A58 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A59 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A60 2.06866 0.00000 0.00000 -0.00000 -0.00000 2.06866 A61 2.08931 -0.00000 0.00000 0.00000 0.00000 2.08931 A62 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09720 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3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D10 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D11 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D12 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D13 -3.11439 0.00000 0.00000 0.00000 0.00000 -3.11438 D14 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D15 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D16 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D18 3.11282 -0.00000 0.00000 -0.00000 -0.00000 3.11281 D19 -0.03058 -0.00000 0.00000 -0.00000 -0.00000 -0.03058 D20 1.78150 -0.00000 0.00000 -0.00000 -0.00000 1.78150 D21 -0.33489 0.00000 0.00000 -0.00000 -0.00000 -0.33489 D22 -2.41204 -0.00000 0.00000 -0.00000 -0.00000 -2.41204 D23 -1.32248 -0.00000 0.00000 0.00000 0.00000 -1.32248 D24 2.84432 0.00000 0.00000 -0.00000 -0.00000 2.84432 D25 0.76717 0.00000 0.00000 0.00000 0.00000 0.76717 D26 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D27 -3.07963 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-3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 0.00000 0.00000 0.00001 0.00001 0.07740 D72 -3.12301 0.00000 0.00000 0.00001 0.00001 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13072 0.00000 0.00000 -0.00000 -0.00000 -3.13072 D78 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D79 -3.08417 -0.00000 0.00000 -0.00004 -0.00004 -3.08421 D80 0.05772 -0.00000 0.00000 -0.00003 -0.00003 0.05769 D81 0.06793 -0.00000 0.00000 -0.00004 -0.00004 0.06789 D82 -3.07337 0.00000 0.00000 -0.00003 -0.00003 -3.07340 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00241 0.00000 0.00000 -0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13598 0.00000 0.00000 0.00000 0.00000 3.13599 D94 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D95 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.662136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190288 5.354456 7.722093 2 9 0 -0.344017 7.429778 1.434619 3 9 0 2.934382 10.161149 4.812042 4 8 0 2.704705 5.928746 5.037166 5 1 0 1.758416 5.737542 4.980424 6 7 0 5.193131 6.071997 1.651742 7 7 0 4.919347 8.139135 2.531004 8 7 0 4.746132 7.191229 3.479996 9 7 0 1.870572 7.727010 8.747129 10 7 0 -0.083983 9.144916 15.957692 11 6 0 5.185166 7.417347 1.457161 12 6 0 4.908819 5.969103 2.937709 13 6 0 4.398259 7.547537 4.833171 14 6 0 2.893244 7.321125 5.129241 15 6 0 2.002716 8.103244 4.109090 16 6 0 1.188288 7.402119 3.213864 17 6 0 0.434961 8.117589 2.294473 18 6 0 0.419847 9.513677 2.277657 19 6 0 1.253688 10.206743 3.140480 20 6 0 2.035004 9.495760 4.012570 21 6 0 2.540033 7.843623 6.467131 22 6 0 2.190749 7.122120 7.591762 23 6 0 1.766275 5.502503 9.344088 24 6 0 1.638435 6.849373 9.728966 25 6 0 1.271642 7.319079 11.074097 26 6 0 1.088844 6.426555 12.139412 27 6 0 0.740165 6.891740 13.397812 28 6 0 0.569735 8.267102 13.607345 29 6 0 0.752327 9.169073 12.548988 30 6 0 1.100411 8.693413 11.295573 31 6 0 0.209342 8.751039 14.903692 32 1 0 5.387077 7.879757 0.500203 33 1 0 4.812959 5.058643 3.511146 34 1 0 1.162586 6.319526 3.176745 35 1 0 -0.287915 10.011831 1.614670 36 1 0 2.549585 8.921495 6.592727 37 1 0 1.620481 4.619411 9.951618 38 1 0 1.220913 5.359266 12.000085 39 1 0 0.600811 6.196380 14.218078 40 1 0 0.620330 10.232792 12.714075 41 1 0 1.242826 9.383000 10.471291 42 1 0 4.653380 8.595541 4.974120 43 1 0 4.975043 6.932535 5.528048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089569 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801788 4.456077 4.580343 0.967078 0.000000 6 N 6.810367 5.705324 5.640089 4.204031 4.794711 7 N 6.492273 5.422937 3.637548 4.008904 4.664632 8 N 5.282184 5.490910 3.725213 2.861131 3.645674 9 N 2.604213 7.646277 4.747803 4.206347 4.261294 10 N 9.346924 14.626311 11.591754 11.720854 11.640663 11 C 7.243907 5.529243 4.883616 4.602723 5.194011 12 C 5.537015 5.655541 4.998478 3.044252 3.761827 13 C 4.246247 5.835512 2.995722 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543656 3.621257 2.365822 2.466284 2.532875 16 C 5.051837 2.348283 3.635280 2.791913 2.493310 17 C 6.338386 1.348791 4.094069 4.179131 3.824983 18 C 7.076402 2.374202 3.628390 5.068254 4.832796 19 C 6.738923 3.629622 2.370850 4.899400 4.859413 20 C 5.561931 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815083 2.875023 2.395552 2.693845 22 C 1.772462 6.665591 4.185156 2.866052 2.987148 23 C 1.683024 8.409959 6.603552 4.428533 4.369996 24 C 2.562588 8.547700 6.068236 4.898722 4.878444 25 C 3.992441 9.774566 7.074984 6.358556 6.314353 26 C 4.677102 10.846757 8.428734 7.300735 7.223170 27 C 6.056392 12.024264 9.445585 8.642175 8.556952 28 C 6.763570 12.235657 9.302490 9.136409 9.068373 29 C 6.318065 11.302933 8.099747 8.410646 8.370829 30 C 5.010611 10.045972 6.895932 7.027432 7.003660 31 C 8.187569 13.545031 10.547779 10.561274 10.485802 32 H 8.291701 5.824178 5.460075 5.620107 6.150500 33 H 4.969707 6.043893 5.590792 2.744185 3.456865 34 H 4.758962 2.556856 4.535584 2.447858 1.986701 35 H 8.070517 2.588931 4.541881 6.110715 5.812514 36 H 3.758767 6.099527 2.203554 3.376445 3.655547 37 H 2.415730 9.181322 7.671534 5.200167 5.097255 38 H 4.386447 10.879572 8.812605 7.142001 7.050364 39 H 6.740408 12.877531 10.470839 9.422693 9.321203 40 H 7.154216 11.662460 8.234203 9.044576 9.017309 41 H 4.968393 9.380543 5.957682 6.602929 6.610961 42 H 4.911498 6.233863 2.330741 3.303499 4.068048 43 H 3.880596 6.730216 3.885989 2.530413 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007682 6.935782 6.024831 0.000000 10 N 15.554773 14.363873 13.521827 7.604141 0.000000 11 C 1.359372 1.320901 2.082244 8.014116 15.524620 12 C 1.321034 2.207841 1.346898 6.787528 14.301532 13 C 3.595904 2.433411 1.441892 4.662669 12.099466 14 C 4.352332 3.394859 2.483964 3.781496 11.377410 15 C 4.510352 3.316381 2.958693 4.655150 12.075958 16 C 4.499802 3.863973 3.574011 5.584629 12.925214 17 C 5.218978 4.490671 4.566159 6.621956 13.711610 18 C 5.917869 4.711587 5.055307 6.866648 13.694276 19 C 5.901836 4.252471 4.626635 6.161504 12.930498 20 C 5.222013 3.514954 3.597876 5.056833 12.136686 21 C 5.776293 4.608856 3.770340 2.379110 9.932249 22 C 6.738018 5.838735 4.841629 1.342862 8.902522 23 C 8.440370 7.956871 6.791091 2.305574 7.773699 24 C 8.858991 8.014894 6.987437 1.337213 6.858080 25 C 10.281734 9.325378 8.352173 2.437192 5.387105 26 C 11.267746 10.484617 9.431117 3.716163 4.831590 27 C 12.588529 11.709358 10.700493 4.858431 3.508419 28 C 13.005026 11.900454 11.007406 5.060195 2.592689 29 C 12.168097 10.898845 10.104897 4.217126 3.509881 30 C 10.799336 9.576490 8.753918 2.832252 4.831356 31 C 14.409358 13.252999 12.390170 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445884 33 H 2.151464 3.234414 2.133861 6.572164 13.985499 34 H 4.316502 4.223885 3.700490 5.788906 13.148741 35 H 6.750224 5.609121 6.064393 7.794321 14.370644 36 H 6.286597 4.767122 4.184225 2.555249 9.730784 37 H 9.152145 8.850790 7.633206 3.342231 7.710922 38 H 11.107416 10.538955 9.400807 4.075536 5.629970 39 H 13.379749 12.609986 11.553347 5.821203 3.491284 40 H 12.672724 11.249883 10.561324 4.855791 3.492933 41 H 10.215287 8.838108 8.121281 2.471660 5.649576 42 H 4.206875 2.499572 2.052584 4.768015 11.974276 43 H 3.976661 3.231294 2.076979 4.542181 11.801095 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198949 3.791060 2.563539 1.563796 0.000000 16 C 4.365922 3.996517 3.598223 2.565561 1.398677 17 C 4.874001 5.004514 4.741063 3.835808 2.398103 18 C 5.270302 5.757652 5.120949 4.365376 2.801596 19 C 5.105958 5.599883 4.452516 3.869121 2.433917 20 C 4.557789 4.674554 3.170793 2.590862 1.396230 21 C 5.681394 4.645621 2.492087 1.479092 2.432380 22 C 6.832790 5.511584 3.558638 2.568484 3.623115 23 C 8.806762 7.150873 5.608732 4.726773 5.850211 24 C 9.018019 7.588904 5.663292 4.791093 5.769567 25 C 10.383197 9.014006 6.984060 6.162054 7.047036 26 C 11.483554 9.973606 8.098765 7.293738 8.254243 27 C 12.751998 11.297907 9.336210 8.555080 9.452097 28 C 13.025024 11.745193 9.600078 8.841482 9.607139 29 C 12.072582 10.949562 8.686543 7.940471 8.598333 30 C 10.728836 9.580174 7.345167 6.566664 7.266911 31 C 14.399540 13.153289 10.973187 10.236595 10.961718 32 H 1.081832 3.133811 4.456764 5.287652 4.952567 33 H 3.149742 1.080257 2.848565 3.379699 4.186240 34 H 4.510358 3.770172 3.836839 2.794749 2.180994 35 H 6.058942 6.715663 6.196105 5.450860 3.887393 36 H 5.965131 5.257544 2.898516 2.195695 2.671527 37 H 9.627628 7.863189 6.518318 5.672257 6.813100 38 H 11.450076 9.803020 8.139331 7.338534 8.390973 39 H 13.614260 12.077140 10.213850 9.440724 10.382346 40 H 12.469265 11.495543 9.142866 8.436448 8.971718 41 H 10.032964 9.047046 6.716701 5.959253 6.533973 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550477 4.681609 4.983570 4.278508 3.001580 22 C 4.499924 5.668776 6.090595 5.496080 4.297562 23 C 6.443776 7.635977 8.236312 7.802395 6.666589 24 C 6.553985 7.637304 8.006590 7.404601 6.311721 25 C 7.861114 8.855476 9.105997 8.442820 7.428717 26 C 8.979255 10.010494 10.355293 9.762058 8.738467 27 C 10.206572 11.174972 11.429568 10.791933 9.825493 28 C 10.447739 11.314662 11.399046 10.667017 9.783472 29 C 9.510874 10.313167 10.282487 9.478826 8.638427 30 C 8.184692 9.044015 9.080683 8.295734 7.386431 31 C 11.808048 12.627136 12.650798 11.898861 11.068161 32 H 5.022144 5.272516 5.522899 5.428704 5.117087 33 H 4.326488 5.477619 6.377167 6.269668 5.258942 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946942 4.857252 4.848329 3.905025 2.692914 37 H 7.302573 8.501446 9.180688 8.817279 7.695641 38 H 9.020642 10.120522 10.603133 10.099094 9.031817 39 H 11.085651 12.078531 12.393985 11.799256 10.821054 40 H 9.929214 10.633746 10.463085 9.594558 8.846508 41 H 7.523105 8.313499 8.235897 7.376955 6.508098 42 H 4.065664 5.020359 5.102616 4.185225 2.931018 43 H 4.462675 5.698483 6.162560 5.501763 4.184570 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024019 4.730659 3.021031 2.508202 1.401752 27 C 7.223569 5.988948 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220160 4.265430 2.794416 29 C 6.476240 5.552761 4.974255 3.757488 2.422286 30 C 5.109648 4.168455 3.799155 2.478752 1.402557 31 C 8.799493 7.748785 6.624668 5.695299 4.224309 32 H 6.611445 7.815417 9.847632 10.014194 11.360388 33 H 4.654047 5.271181 6.595643 7.207331 8.651516 34 H 3.879030 4.603657 6.250447 6.590810 7.961104 35 H 6.020365 7.086595 9.181375 8.919292 9.958107 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241121 2.944461 38 H 6.206906 4.845776 2.715190 2.748222 2.168154 39 H 8.157890 6.876988 5.059205 4.653514 3.405155 40 H 6.958282 6.195207 5.919936 4.625466 3.406385 41 H 4.481710 3.781775 4.074659 2.669610 2.150343 42 H 2.694569 3.884272 6.082671 5.894706 7.090503 43 H 2.764277 3.470900 5.186843 5.365406 6.680063 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492310 13.744756 13.969753 12.973683 11.643778 33 H 9.496695 10.848690 11.411941 10.726927 9.359053 34 H 8.963610 10.245784 10.627415 9.804447 8.458994 35 H 11.203565 12.232512 12.149234 11.015972 9.868412 36 H 6.254934 7.328239 7.317984 6.226433 4.926346 37 H 2.887015 4.220745 5.270109 5.310315 4.321363 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291673 9.443240 9.555972 8.539659 7.252168 43 H 7.685616 8.936948 9.298539 8.492763 7.167831 31 32 33 34 35 31 C 0.000000 32 H 15.330642 0.000000 33 H 12.830323 4.165823 0.000000 34 H 12.014251 5.238752 3.876451 0.000000 35 H 13.357955 6.163872 7.358642 4.263466 0.000000 36 H 8.635851 6.801135 5.435130 4.512532 5.832778 37 H 6.601871 10.683930 7.201703 6.999926 10.110631 38 H 4.578028 12.488278 9.222540 8.875631 11.479537 39 H 2.673873 14.626080 11.561792 11.056302 13.198235 40 H 2.675617 13.320560 11.359748 10.323195 11.138695 41 H 4.594959 10.902163 8.938094 7.912125 9.009902 42 H 10.879801 4.589836 3.830850 4.538331 6.140699 43 H 10.673404 5.132858 2.757833 4.520977 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610171 2.214329 0.000000 39 H 8.328862 4.661463 2.450466 0.000000 40 H 6.550757 6.335733 4.962030 4.307555 0.000000 41 H 4.118721 4.806710 4.304431 4.960357 2.477848 42 H 2.674339 7.055747 8.462830 10.374491 8.879921 43 H 3.312453 6.014282 7.645647 9.756662 9.027414 41 42 43 41 H 0.000000 42 H 6.516967 0.000000 43 H 6.661071 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149173 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6052143303 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000040 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 941 574. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000439 -0.000000047 -0.000000088 2 9 -0.000001390 0.000000995 0.000000609 3 9 0.000000260 -0.000000085 -0.000000026 4 8 -0.000000928 -0.000000064 -0.000000223 5 1 -0.000000989 0.000000215 0.000000001 6 7 -0.000001713 -0.000000619 -0.000000812 7 7 -0.000000931 -0.000000598 -0.000000616 8 7 -0.000000932 -0.000000549 -0.000000647 9 7 0.000000511 -0.000000024 0.000000131 10 7 0.000002669 0.000000195 0.000000635 11 6 -0.000001381 -0.000000599 -0.000000770 12 6 -0.000001468 -0.000000590 -0.000000759 13 6 -0.000000499 -0.000000542 -0.000000589 14 6 -0.000000500 -0.000000118 -0.000000196 15 6 -0.000000578 0.000000187 0.000000043 16 6 -0.000000954 0.000000478 0.000000245 17 6 -0.000000971 0.000000737 0.000000454 18 6 -0.000000605 0.000000716 0.000000515 19 6 -0.000000168 0.000000496 0.000000341 20 6 -0.000000192 0.000000112 0.000000115 21 6 -0.000000062 -0.000000085 -0.000000033 22 6 0.000000010 -0.000000032 -0.000000089 23 6 -0.000000043 -0.000000008 0.000000017 24 6 0.000000473 0.000000017 0.000000026 25 6 0.000000939 0.000000026 0.000000228 26 6 0.000000951 0.000000044 0.000000207 27 6 0.000001394 0.000000066 0.000000308 28 6 0.000001835 0.000000122 0.000000429 29 6 0.000001833 0.000000138 0.000000407 30 6 0.000001383 0.000000096 0.000000313 31 6 0.000002296 0.000000166 0.000000542 32 1 -0.000001484 -0.000000603 -0.000000776 33 1 -0.000001557 -0.000000591 -0.000000779 34 1 -0.000001273 0.000000481 0.000000180 35 1 -0.000000585 0.000000968 0.000000720 36 1 0.000000322 -0.000000103 -0.000000030 37 1 -0.000000082 0.000000016 -0.000000014 38 1 0.000000614 0.000000029 0.000000118 39 1 0.000001397 0.000000087 0.000000316 40 1 0.000002182 0.000000154 0.000000512 41 1 0.000001391 0.000000083 0.000000315 42 1 -0.000000193 -0.000000632 -0.000000561 43 1 -0.000000545 -0.000000735 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000754 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 0.000000014 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 70 DE= -9.91D-11 DEPred=-2.66D-12 R= 3.72D+01 Trust test= 3.72D+01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00322 0.00499 0.00619 0.01004 Eigenvalues --- 0.01142 0.01480 0.01526 0.01700 0.01788 Eigenvalues --- 0.01801 0.01827 0.01875 0.02050 0.02064 Eigenvalues --- 0.02079 0.02106 0.02129 0.02133 0.02170 Eigenvalues --- 0.02174 0.02182 0.02201 0.02215 0.02232 Eigenvalues --- 0.02307 0.02403 0.02413 0.02467 0.02499 Eigenvalues --- 0.02519 0.04109 0.04681 0.04851 0.05168 Eigenvalues --- 0.05474 0.06260 0.06654 0.07086 0.07357 Eigenvalues --- 0.07487 0.08462 0.09354 0.11421 0.12683 Eigenvalues --- 0.14680 0.15651 0.15813 0.15913 0.15981 Eigenvalues --- 0.15996 0.16006 0.16013 0.16032 0.16092 Eigenvalues --- 0.16186 0.16355 0.18674 0.20805 0.22009 Eigenvalues --- 0.22496 0.22942 0.23078 0.23511 0.23779 Eigenvalues --- 0.23918 0.24177 0.24248 0.24727 0.25034 Eigenvalues --- 0.25139 0.25262 0.25484 0.25795 0.26253 Eigenvalues --- 0.27447 0.28419 0.31577 0.33400 0.34341 Eigenvalues --- 0.34378 0.34761 0.34991 0.35238 0.35323 Eigenvalues --- 0.35356 0.35395 0.35442 0.35577 0.35789 Eigenvalues --- 0.35849 0.35998 0.36297 0.36760 0.39819 Eigenvalues --- 0.39915 0.40558 0.41243 0.41750 0.42391 Eigenvalues --- 0.43004 0.43745 0.44849 0.45544 0.45741 Eigenvalues --- 0.46531 0.46570 0.46791 0.47362 0.48583 Eigenvalues --- 0.49209 0.50245 0.51417 0.51730 0.52186 Eigenvalues --- 0.53362 0.54082 0.54256 0.55701 0.57400 Eigenvalues --- 0.59755 0.66224 1.26439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.57098056D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.32468551D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 -0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 -0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04423 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 -0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 -0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 -0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 -0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 -0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A23 1.95679 0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93388 0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A26 1.85189 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2.04143 A45 2.01183 -0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 -0.00000 0.00000 -0.00000 -0.00000 1.96698 A47 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A49 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A51 2.23415 0.00000 0.00000 -0.00000 -0.00000 2.23415 A52 1.99518 0.00000 0.00000 0.00000 0.00000 1.99519 A53 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A54 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 A55 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A56 2.08019 -0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A58 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A59 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A60 2.06866 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.09503 -0.00000 0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A72 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A73 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08056 -0.00000 0.00000 -0.00000 -0.00000 3.08055 D3 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D4 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D5 -2.88444 0.00000 0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78185 -0.00000 0.00000 -0.00000 -0.00000 -0.78186 D7 1.29855 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.01008 D27 -3.07963 0.00000 0.00000 0.00001 0.00001 -3.07963 D28 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00883 D29 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 1.14124 -0.00000 0.00000 -0.00000 -0.00000 1.14124 D31 -0.97579 -0.00000 0.00000 -0.00000 -0.00000 -0.97580 D32 -3.02513 -0.00000 0.00000 -0.00000 -0.00000 -3.02514 D33 -3.05035 0.00000 0.00000 -0.00000 -0.00000 -3.05036 D34 1.11580 -0.00000 0.00000 -0.00000 -0.00000 1.11579 D35 -0.93354 0.00000 0.00000 -0.00000 -0.00000 -0.93355 D36 -0.96168 -0.00000 0.00000 -0.00000 -0.00000 -0.96168 D37 -3.07872 -0.00000 0.00000 -0.00000 -0.00000 -3.07872 D38 1.15513 -0.00000 0.00000 -0.00000 -0.00000 1.15513 D39 -0.04201 0.00000 0.00000 -0.00000 -0.00000 -0.04201 D40 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D41 2.00260 -0.00000 0.00000 -0.00000 -0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 -0.00000 0.00000 -0.00000 -0.00000 -2.18309 D44 1.01229 -0.00000 0.00000 -0.00000 -0.00000 1.01229 D45 0.11202 0.00000 0.00000 0.00001 0.00001 0.11203 D46 -3.02588 -0.00000 0.00000 0.00000 0.00000 -3.02588 D47 -1.93161 0.00000 0.00000 0.00001 0.00001 -1.93160 D48 1.21367 0.00000 0.00000 0.00000 0.00000 1.21368 D49 2.25253 0.00000 0.00000 0.00001 0.00001 2.25254 D50 -0.88537 0.00000 0.00000 0.00000 0.00000 -0.88536 D51 -3.11151 0.00000 0.00000 0.00000 0.00000 -3.11150 D52 -0.02702 0.00000 0.00000 0.00000 0.00000 -0.02701 D53 -0.02153 0.00000 0.00000 -0.00000 -0.00000 -0.02153 D54 3.06296 -0.00000 0.00000 -0.00000 -0.00000 3.06296 D55 0.05263 -0.00000 0.00000 -0.00000 -0.00000 0.05263 D56 -3.12650 -0.00000 0.00000 -0.00000 -0.00000 -3.12650 D57 -3.03616 -0.00000 0.00000 -0.00000 -0.00000 -3.03616 D58 0.06789 -0.00000 0.00000 -0.00000 -0.00000 0.06789 D59 3.13898 -0.00000 0.00000 0.00000 0.00000 3.13898 D60 -0.05195 -0.00000 0.00000 0.00000 0.00000 -0.05195 D61 0.05231 0.00000 0.00000 0.00000 0.00000 0.05231 D62 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 -0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 0.00000 0.00000 -0.03856 D71 0.07740 0.00000 0.00000 -0.00001 -0.00001 0.07740 D72 -3.12300 -0.00000 0.00000 -0.00001 -0.00001 -3.12301 D73 -3.06783 0.00000 0.00000 -0.00000 -0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D77 -3.13072 -0.00000 0.00000 0.00001 0.00001 -3.13072 D78 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D79 -3.08421 0.00000 0.00000 0.00006 0.00006 -3.08414 D80 0.05769 0.00000 0.00000 0.00006 0.00006 0.05775 D81 0.06789 0.00000 0.00000 0.00007 0.00007 0.06796 D82 -3.07340 0.00000 0.00000 0.00006 0.00006 -3.07334 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 0.00001 0.00001 -3.13427 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13599 -0.00000 0.00000 -0.00001 -0.00001 3.13598 D94 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.234645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190257 5.354459 7.722087 2 9 0 -0.343994 7.429807 1.434583 3 9 0 2.934384 10.161152 4.812047 4 8 0 2.704677 5.928750 5.037162 5 1 0 1.758387 5.737553 4.980415 6 7 0 5.193135 6.071975 1.651762 7 7 0 4.919357 8.139118 2.531017 8 7 0 4.746127 7.191215 3.480009 9 7 0 1.870557 7.727013 8.747128 10 7 0 -0.083951 9.144904 15.957708 11 6 0 5.185181 7.417325 1.457178 12 6 0 4.908811 5.969086 2.937727 13 6 0 4.398245 7.547528 4.833180 14 6 0 2.893226 7.321128 5.129239 15 6 0 2.002713 8.103254 4.109081 16 6 0 1.188291 7.402135 3.213845 17 6 0 0.434978 8.117612 2.294446 18 6 0 0.419874 9.513700 2.277631 19 6 0 1.253711 10.206759 3.140464 20 6 0 2.035012 9.495770 4.012563 21 6 0 2.540013 7.843626 6.467129 22 6 0 2.190726 7.122124 7.591758 23 6 0 1.766253 5.502505 9.344084 24 6 0 1.638422 6.849376 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088918 6.426559 12.139430 27 6 0 0.740247 6.891740 13.397834 28 6 0 0.569750 8.267095 13.607353 29 6 0 0.752266 9.169064 12.548981 30 6 0 1.100341 8.693407 11.295562 31 6 0 0.209366 8.751030 14.903705 32 1 0 5.387104 7.879732 0.500220 33 1 0 4.812939 5.058628 3.511164 34 1 0 1.162583 6.319543 3.176723 35 1 0 -0.287875 10.011859 1.614635 36 1 0 2.549569 8.921498 6.592726 37 1 0 1.620453 4.619415 9.951614 38 1 0 1.221046 5.359275 12.000112 39 1 0 0.600954 6.196383 14.218112 40 1 0 0.620216 10.232777 12.714059 41 1 0 1.242699 9.382991 10.471268 42 1 0 4.653373 8.595531 4.974129 43 1 0 4.975019 6.932524 5.528064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089584 0.000000 3 F 5.668011 5.441992 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801792 4.456081 4.580343 0.967079 0.000000 6 N 6.810356 5.705320 5.640100 4.204029 4.794711 7 N 6.492266 5.422929 3.637559 4.008902 4.664632 8 N 5.282175 5.490905 3.725220 2.861129 3.645674 9 N 2.604214 7.646298 4.747802 4.206347 4.261298 10 N 9.346922 14.626357 11.591758 11.720854 11.640670 11 C 7.243899 5.529236 4.883628 4.602721 5.194011 12 C 5.537003 5.655538 4.998485 3.044250 3.761828 13 C 4.246239 5.835508 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543662 3.621257 2.365822 2.466284 2.532876 16 C 5.051847 2.348284 3.635280 2.791913 2.493314 17 C 6.338399 1.348791 4.094069 4.179131 3.824986 18 C 7.076414 2.374202 3.628390 5.068254 4.832799 19 C 6.738931 3.629622 2.370850 4.899400 4.859415 20 C 5.561935 4.071100 1.375056 3.771192 3.890688 21 C 2.809484 5.815089 2.875022 2.395552 2.693844 22 C 1.772463 6.665605 4.185154 2.866052 2.987150 23 C 1.683024 8.409984 6.603550 4.428533 4.370002 24 C 2.562588 8.547727 6.068234 4.898721 4.878449 25 C 3.992440 9.774600 7.074984 6.358556 6.314359 26 C 4.677100 10.846820 8.428729 7.300734 7.223186 27 C 6.056390 12.024328 9.445582 8.642174 8.556968 28 C 6.763568 12.235698 9.302492 9.136409 9.068380 29 C 6.318064 11.302948 8.099754 8.410646 8.370826 30 C 5.010610 10.045979 6.895938 7.027432 7.003655 31 C 8.187567 13.545076 10.547783 10.561274 10.485809 32 H 8.291694 5.824170 5.460088 5.620105 6.150501 33 H 4.969693 6.043893 5.590798 2.744185 3.456866 34 H 4.758973 2.556857 4.535584 2.447857 1.986705 35 H 8.070531 2.588930 4.541881 6.110715 5.812517 36 H 3.758767 6.099532 2.203552 3.376445 3.655546 37 H 2.415731 9.181349 7.671533 5.200167 5.097261 38 H 4.386444 10.879653 8.812595 7.141999 7.050388 39 H 6.740405 12.877612 10.470833 9.422693 9.321225 40 H 7.154215 11.662457 8.234215 9.044577 9.017301 41 H 4.968393 9.380522 5.957694 6.602929 6.610947 42 H 4.911492 6.233857 2.330743 3.303499 4.068048 43 H 3.880583 6.730214 3.885989 2.530415 3.474852 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007677 6.935780 6.024825 0.000000 10 N 15.554762 14.363869 13.521816 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014113 15.524615 12 C 1.321034 2.207841 1.346899 6.787520 14.301517 13 C 3.595904 2.433411 1.441892 4.662661 12.099455 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510355 3.316381 2.958694 4.655159 12.075975 16 C 4.499801 3.863968 3.574008 5.584644 12.925242 17 C 5.218978 4.490666 4.566156 6.621975 13.711649 18 C 5.917871 4.711584 5.055306 6.866667 13.694318 19 C 5.901841 4.252473 4.626637 6.161519 12.930530 20 C 5.222020 3.514958 3.597879 5.056842 12.136704 21 C 5.776293 4.608858 3.770340 2.379110 9.932251 22 C 6.738013 5.838733 4.841624 1.342862 8.902523 23 C 8.440357 7.956863 6.791080 2.305574 7.773696 24 C 8.858981 8.014888 6.987427 1.337213 6.858080 25 C 10.281723 9.325372 8.352162 2.437193 5.387104 26 C 11.267720 10.484595 9.431090 3.716162 4.831590 27 C 12.588503 11.709339 10.700467 4.858431 3.508419 28 C 13.005014 11.900449 11.007395 5.060196 2.592690 29 C 12.168100 10.898855 10.104903 4.217128 3.509881 30 C 10.799340 9.576501 8.753925 2.832255 4.831356 31 C 14.409346 13.252994 12.390159 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572154 13.985479 34 H 4.316497 4.223877 3.700484 5.788921 13.148767 35 H 6.750225 5.609116 6.064391 7.794344 14.370697 36 H 6.286600 4.767126 4.184227 2.555249 9.730788 37 H 9.152132 8.850781 7.633194 3.342231 7.710915 38 H 11.107375 10.538918 9.400764 4.075531 5.629971 39 H 13.379714 12.609957 11.553311 5.821202 3.491284 40 H 12.672737 11.249905 10.561340 4.855795 3.492933 41 H 10.215305 8.838135 8.121305 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768008 11.974266 43 H 3.976661 3.231293 2.076978 4.542166 11.801071 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198952 3.791062 2.563538 1.563796 0.000000 16 C 4.365918 3.996516 3.598221 2.565561 1.398677 17 C 4.873997 5.004513 4.741060 3.835808 2.398102 18 C 5.270302 5.757653 5.120947 4.365376 2.801596 19 C 5.105963 5.599887 4.452515 3.869121 2.433917 20 C 4.557795 4.674558 3.170793 2.590862 1.396230 21 C 5.681396 4.645620 2.492086 1.479092 2.432383 22 C 6.832787 5.511578 3.558632 2.568484 3.623122 23 C 8.806753 7.150859 5.608721 4.726772 5.850219 24 C 9.018012 7.588891 5.663281 4.791092 5.769577 25 C 10.383190 9.013992 6.984048 6.162054 7.047048 26 C 11.483532 9.973576 8.098735 7.293735 8.254262 27 C 12.751978 11.297878 9.336182 8.555078 9.452117 28 C 13.025018 11.745179 9.600066 8.841483 9.607154 29 C 12.072590 10.949563 8.686548 7.940475 8.598342 30 C 10.728845 9.580177 7.345175 6.566668 7.266916 31 C 14.399535 13.153274 10.973176 10.236596 10.961734 32 H 1.081832 3.133811 4.456764 5.287653 4.952569 33 H 3.149742 1.080257 2.848565 3.379700 4.186243 34 H 4.510350 3.770167 3.836835 2.794748 2.180994 35 H 6.058939 6.715663 6.196102 5.450860 3.887393 36 H 5.965136 5.257545 2.898516 2.195695 2.671529 37 H 9.627618 7.863175 6.518308 5.672257 6.813109 38 H 11.450040 9.802974 8.139285 7.338525 8.390995 39 H 13.614231 12.077102 10.213812 9.440719 10.382370 40 H 12.469284 11.495555 9.142883 8.436455 8.971723 41 H 10.032987 9.047064 6.716728 5.959261 6.533971 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550482 4.681615 4.983575 4.278512 3.001582 22 C 4.499934 5.668788 6.090607 5.496088 4.297567 23 C 6.443793 7.635998 8.236332 7.802409 6.666596 24 C 6.554003 7.637327 8.006613 7.404618 6.311730 25 C 7.861135 8.855505 9.106026 8.442842 7.428729 26 C 8.979293 10.010545 10.355343 9.762093 8.738485 27 C 10.206609 11.175024 11.429620 10.791970 9.825512 28 C 10.447764 11.314697 11.399083 10.667046 9.783488 29 C 9.510884 10.313181 10.282503 9.478841 8.638437 30 C 8.184698 9.044022 9.080694 8.295745 7.386438 31 C 11.808075 12.627174 12.650838 11.898892 11.068179 32 H 5.022140 5.272512 5.522899 5.428709 5.117094 33 H 4.326489 5.477621 6.377170 6.269671 5.258946 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857256 4.848334 3.905029 2.692916 37 H 7.302591 8.501467 9.180709 8.817294 7.695649 38 H 9.020690 10.120587 10.603195 10.099135 9.031836 39 H 11.085698 12.078596 12.394050 11.799300 10.821077 40 H 9.929215 10.633746 10.463089 9.594566 8.846516 41 H 7.523094 8.313483 8.235885 7.376950 6.508098 42 H 4.065659 5.020354 5.102611 4.185222 2.931016 43 H 4.462674 5.698481 6.162558 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611447 7.815415 9.847624 10.014189 11.360383 33 H 4.654045 5.271173 6.595625 7.207315 8.651499 34 H 3.879034 4.603667 6.250464 6.590828 7.961125 35 H 6.020372 7.086610 9.181399 8.919320 9.958143 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944458 38 H 6.206898 4.845771 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481718 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884268 6.082662 5.894697 7.090492 43 H 2.764273 3.470889 5.186824 5.365386 6.680042 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492291 13.744739 13.969749 12.973694 11.643789 33 H 9.496660 10.848657 11.411922 10.726923 9.359052 34 H 8.963648 10.245822 10.627439 9.804455 8.458998 35 H 11.203626 12.232577 12.149280 11.015993 9.868425 36 H 6.254930 7.328237 7.317987 6.226440 4.926354 37 H 2.887013 4.220742 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291641 9.443212 9.555962 8.539669 7.252181 43 H 7.685568 8.936903 9.298516 8.492763 7.167836 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830304 4.165823 0.000000 34 H 12.014277 5.238743 3.876449 0.000000 35 H 13.358005 6.163868 7.358643 4.263467 0.000000 36 H 8.635854 6.801140 5.435130 4.512535 5.832783 37 H 6.601865 10.683921 7.201685 6.999944 10.110657 38 H 4.578029 12.488245 9.222490 8.875681 11.479613 39 H 2.673873 14.626054 11.561749 11.056350 13.198315 40 H 2.675617 13.320582 11.359754 10.323194 11.138700 41 H 4.594959 10.902187 8.938108 7.912112 9.009888 42 H 10.879791 4.589836 3.830850 4.538326 6.140693 43 H 10.673381 5.132858 2.757832 4.520975 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610162 2.214332 0.000000 39 H 8.328858 4.661461 2.450467 0.000000 40 H 6.550769 6.335726 4.962030 4.307555 0.000000 41 H 4.118735 4.806703 4.304431 4.960358 2.477848 42 H 2.674341 7.055739 8.462781 10.374451 8.879946 43 H 3.312451 6.014264 7.645576 9.756602 9.027431 41 42 43 41 H 0.000000 42 H 6.517003 0.000000 43 H 6.661101 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048288312 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000063 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 3.44D-15 for 3407. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2908 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3407. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2464 1693. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000453 -0.000000058 -0.000000121 2 9 -0.000001378 0.000000999 0.000000611 3 9 0.000000237 -0.000000116 -0.000000053 4 8 -0.000000955 -0.000000093 -0.000000209 5 1 -0.000001013 0.000000211 0.000000009 6 7 -0.000001749 -0.000000592 -0.000000847 7 7 -0.000000894 -0.000000567 -0.000000660 8 7 -0.000000989 -0.000000569 -0.000000664 9 7 0.000000469 0.000000011 0.000000025 10 7 0.000002669 0.000000192 0.000000620 11 6 -0.000001389 -0.000000603 -0.000000738 12 6 -0.000001403 -0.000000592 -0.000000745 13 6 -0.000000553 -0.000000569 -0.000000533 14 6 -0.000000501 -0.000000035 -0.000000245 15 6 -0.000000502 0.000000090 0.000000130 16 6 -0.000000962 0.000000484 0.000000218 17 6 -0.000000986 0.000000736 0.000000430 18 6 -0.000000549 0.000000779 0.000000554 19 6 -0.000000183 0.000000366 0.000000363 20 6 -0.000000184 0.000000270 0.000000068 21 6 -0.000000022 -0.000000085 -0.000000138 22 6 0.000000033 -0.000000057 0.000000048 23 6 0.000000025 0.000000010 -0.000000054 24 6 0.000000497 -0.000000029 0.000000165 25 6 0.000000934 0.000000071 0.000000191 26 6 0.000000943 0.000000049 0.000000187 27 6 0.000001375 0.000000078 0.000000326 28 6 0.000001849 0.000000099 0.000000413 29 6 0.000001857 0.000000141 0.000000421 30 6 0.000001411 0.000000062 0.000000304 31 6 0.000002279 0.000000176 0.000000576 32 1 -0.000001494 -0.000000612 -0.000000771 33 1 -0.000001565 -0.000000594 -0.000000769 34 1 -0.000001289 0.000000472 0.000000191 35 1 -0.000000612 0.000000964 0.000000733 36 1 0.000000298 -0.000000076 -0.000000021 37 1 -0.000000131 -0.000000001 -0.000000022 38 1 0.000000597 0.000000011 0.000000127 39 1 0.000001382 0.000000084 0.000000312 40 1 0.000002193 0.000000158 0.000000517 41 1 0.000001397 0.000000090 0.000000323 42 1 -0.000000174 -0.000000612 -0.000000558 43 1 -0.000000514 -0.000000743 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000019 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 71 DE= 9.78D-11 DEPred=-4.23D-12 R=-2.31D+01 Trust test=-2.31D+01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00348 0.00497 0.00644 0.01008 Eigenvalues --- 0.01144 0.01483 0.01527 0.01702 0.01786 Eigenvalues --- 0.01815 0.01835 0.01881 0.02053 0.02065 Eigenvalues --- 0.02092 0.02102 0.02129 0.02133 0.02170 Eigenvalues --- 0.02174 0.02181 0.02201 0.02213 0.02228 Eigenvalues --- 0.02308 0.02404 0.02416 0.02471 0.02503 Eigenvalues --- 0.02521 0.04108 0.04687 0.04860 0.05191 Eigenvalues --- 0.05484 0.06295 0.06657 0.07188 0.07358 Eigenvalues --- 0.07484 0.08463 0.09360 0.11439 0.12710 Eigenvalues --- 0.14777 0.15657 0.15826 0.15915 0.15980 Eigenvalues --- 0.15997 0.16006 0.16012 0.16032 0.16091 Eigenvalues --- 0.16186 0.16351 0.18703 0.20961 0.22013 Eigenvalues --- 0.22497 0.22963 0.23082 0.23509 0.23777 Eigenvalues --- 0.23928 0.24180 0.24258 0.24729 0.25031 Eigenvalues --- 0.25143 0.25271 0.25484 0.25800 0.26274 Eigenvalues --- 0.27456 0.28429 0.31582 0.33395 0.34351 Eigenvalues --- 0.34381 0.34758 0.34992 0.35238 0.35324 Eigenvalues --- 0.35357 0.35398 0.35442 0.35578 0.35789 Eigenvalues --- 0.35848 0.36000 0.36294 0.36761 0.39826 Eigenvalues --- 0.39946 0.40613 0.41286 0.41743 0.42393 Eigenvalues --- 0.42994 0.43749 0.44852 0.45547 0.45742 Eigenvalues --- 0.46552 0.46574 0.46799 0.47360 0.48591 Eigenvalues --- 0.49221 0.50320 0.51438 0.51865 0.52182 Eigenvalues --- 0.53347 0.54098 0.54268 0.55693 0.57397 Eigenvalues --- 0.59758 0.66229 1.26437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.53914749D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32379 0.67621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 -0.00000 0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 0.00000 -0.00000 0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 -0.00000 0.00000 -0.00000 2.59848 R5 1.82751 0.00000 -0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 -0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 -0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 -0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 -0.00000 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 -0.00000 0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 0.00000 -0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 0.00000 2.12130 A12 1.92544 -0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 0.00000 0.00000 -0.00000 0.00000 1.92154 A19 1.88471 0.00000 0.00000 -0.00000 0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 0.00000 -0.00000 0.00000 1.83577 A22 1.95590 -0.00000 -0.00000 0.00000 -0.00000 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-3.12981 D41 2.00260 0.00000 0.00000 -0.00000 0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 -0.00000 0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 -0.00000 0.00000 -2.18309 D44 1.01229 0.00000 0.00000 -0.00000 0.00000 1.01229 D45 0.11203 -0.00000 -0.00001 0.00000 -0.00001 0.11202 D46 -3.02588 -0.00000 -0.00000 -0.00000 -0.00000 -3.02588 D47 -1.93160 -0.00000 -0.00001 0.00000 -0.00001 -1.93161 D48 1.21368 -0.00000 -0.00000 -0.00000 -0.00000 1.21367 D49 2.25254 -0.00000 -0.00001 0.00000 -0.00001 2.25254 D50 -0.88536 -0.00000 -0.00000 -0.00000 -0.00000 -0.88537 D51 -3.11150 -0.00000 -0.00000 0.00000 -0.00000 -3.11150 D52 -0.02701 -0.00000 -0.00000 0.00000 -0.00000 -0.02702 D53 -0.02153 -0.00000 0.00000 -0.00000 0.00000 -0.02153 D54 3.06296 0.00000 0.00000 -0.00000 0.00000 3.06296 D55 0.05263 0.00000 0.00000 -0.00000 0.00000 0.05263 D56 -3.12650 0.00000 0.00000 -0.00000 0.00000 -3.12650 D57 -3.03616 0.00000 0.00000 0.00000 0.00000 -3.03616 D58 0.06789 0.00000 0.00000 0.00000 0.00000 0.06789 D59 3.13898 0.00000 -0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 -0.00000 0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 -0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 -0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 0.00000 -0.00000 3.05220 D69 3.06469 0.00000 -0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 -0.00000 0.00000 0.07740 D72 -3.12301 0.00000 0.00001 -0.00000 0.00001 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 -0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 0.00000 -0.00000 0.00354 D76 3.13518 -0.00000 -0.00000 0.00000 -0.00000 3.13518 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-0.00409 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.559137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190275 5.354457 7.722091 2 9 0 -0.344007 7.429787 1.434604 3 9 0 2.934380 10.161150 4.812044 4 8 0 2.704695 5.928747 5.037164 5 1 0 1.758406 5.737546 4.980420 6 7 0 5.193134 6.071990 1.651750 7 7 0 4.919351 8.139130 2.531010 8 7 0 4.746131 7.191225 3.480002 9 7 0 1.870566 7.727011 8.747128 10 7 0 -0.083968 9.144912 15.957699 11 6 0 5.185173 7.417340 1.457168 12 6 0 4.908817 5.969097 2.937716 13 6 0 4.398253 7.547535 4.833175 14 6 0 2.893237 7.321126 5.129240 15 6 0 2.002714 8.103248 4.109086 16 6 0 1.188289 7.402124 3.213856 17 6 0 0.434968 8.117596 2.294462 18 6 0 0.419856 9.513684 2.277646 19 6 0 1.253695 10.206748 3.140473 20 6 0 2.035006 9.495763 4.012567 21 6 0 2.540024 7.843624 6.467130 22 6 0 2.190740 7.122121 7.591761 23 6 0 1.766266 5.502503 9.344086 24 6 0 1.638429 6.849374 9.728966 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088868 6.426556 12.139418 27 6 0 0.740193 6.891740 13.397820 28 6 0 0.569742 8.267099 13.607348 29 6 0 0.752308 9.169070 12.548986 30 6 0 1.100388 8.693411 11.295570 31 6 0 0.209353 8.751036 14.903697 32 1 0 5.387088 7.879749 0.500210 33 1 0 4.812953 5.058638 3.511153 34 1 0 1.162586 6.319531 3.176736 35 1 0 -0.287901 10.011839 1.614656 36 1 0 2.549578 8.921496 6.592727 37 1 0 1.620471 4.619412 9.951616 38 1 0 1.220956 5.359268 12.000094 39 1 0 0.600859 6.196381 14.218090 40 1 0 0.620295 10.232787 12.714071 41 1 0 1.242784 9.382997 10.471284 42 1 0 4.653376 8.595538 4.974124 43 1 0 4.975033 6.932532 5.528055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089575 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801790 4.456078 4.580343 0.967078 0.000000 6 N 6.810363 5.705322 5.640093 4.204031 4.794711 7 N 6.492271 5.422933 3.637553 4.008903 4.664632 8 N 5.282181 5.490907 3.725216 2.861130 3.645674 9 N 2.604213 7.646286 4.747802 4.206347 4.261296 10 N 9.346923 14.626331 11.591755 11.720854 11.640667 11 C 7.243905 5.529240 4.883621 4.602722 5.194011 12 C 5.537011 5.655539 4.998481 3.044251 3.761827 13 C 4.246245 5.835510 2.995723 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543658 3.621257 2.365822 2.466284 2.532875 16 C 5.051841 2.348283 3.635280 2.791913 2.493312 17 C 6.338391 1.348791 4.094069 4.179131 3.824984 18 C 7.076406 2.374202 3.628390 5.068254 4.832797 19 C 6.738926 3.629622 2.370850 4.899400 4.859414 20 C 5.561932 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815085 2.875023 2.395552 2.693845 22 C 1.772462 6.665596 4.185155 2.866052 2.987149 23 C 1.683024 8.409969 6.603551 4.428534 4.369999 24 C 2.562588 8.547711 6.068235 4.898722 4.878447 25 C 3.992440 9.774580 7.074984 6.358556 6.314356 26 C 4.677101 10.846781 8.428732 7.300735 7.223176 27 C 6.056392 12.024288 9.445584 8.642175 8.556959 28 C 6.763569 12.235674 9.302490 9.136409 9.068376 29 C 6.318064 11.302942 8.099749 8.410646 8.370829 30 C 5.010611 10.045978 6.895933 7.027432 7.003659 31 C 8.187568 13.545050 10.547780 10.561275 10.485806 32 H 8.291699 5.824175 5.460081 5.620106 6.150500 33 H 4.969702 6.043893 5.590794 2.744185 3.456865 34 H 4.758967 2.556856 4.535584 2.447857 1.986702 35 H 8.070522 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099529 2.203553 3.376445 3.655547 37 H 2.415730 9.181333 7.671533 5.200167 5.097258 38 H 4.386446 10.879601 8.812602 7.142001 7.050373 39 H 6.740407 12.877561 10.470837 9.422693 9.321212 40 H 7.154216 11.662463 8.234206 9.044577 9.017308 41 H 4.968393 9.380539 5.957685 6.602929 6.610958 42 H 4.911496 6.233860 2.330742 3.303499 4.068048 43 H 3.880592 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007680 6.935781 6.024829 0.000000 10 N 15.554768 14.363871 13.521822 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014115 15.524617 12 C 1.321034 2.207841 1.346899 6.787525 14.301526 13 C 3.595904 2.433411 1.441892 4.662666 12.099461 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655153 12.075965 16 C 4.499801 3.863971 3.574010 5.584635 12.925226 17 C 5.218978 4.490669 4.566158 6.621964 13.711627 18 C 5.917870 4.711586 5.055306 6.866655 13.694293 19 C 5.901838 4.252472 4.626636 6.161510 12.930511 20 C 5.222016 3.514956 3.597877 5.056837 12.136693 21 C 5.776293 4.608857 3.770340 2.379110 9.932249 22 C 6.738016 5.838735 4.841628 1.342862 8.902522 23 C 8.440365 7.956868 6.791087 2.305574 7.773698 24 C 8.858987 8.014892 6.987433 1.337213 6.858080 25 C 10.281730 9.325376 8.352169 2.437193 5.387105 26 C 11.267737 10.484609 9.431108 3.716163 4.831591 27 C 12.588519 11.709351 10.700484 4.858431 3.508419 28 C 13.005021 11.900452 11.007401 5.060195 2.592690 29 C 12.168097 10.898847 10.104898 4.217126 3.509881 30 C 10.799336 9.576493 8.753920 2.832253 4.831356 31 C 14.409353 13.252996 12.390165 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572160 13.985491 34 H 4.316500 4.223882 3.700488 5.788912 13.148752 35 H 6.750224 5.609119 6.064392 7.794331 14.370666 36 H 6.286598 4.767124 4.184225 2.555249 9.730785 37 H 9.152141 8.850787 7.633202 3.342231 7.710920 38 H 11.107402 10.538942 9.400792 4.075534 5.629970 39 H 13.379736 12.609976 11.553334 5.821203 3.491284 40 H 12.672727 11.249889 10.561328 4.855793 3.492933 41 H 10.215292 8.838116 8.121288 2.471661 5.649576 42 H 4.206875 2.499572 2.052584 4.768012 11.974271 43 H 3.976661 3.231294 2.076979 4.542175 11.801085 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270065 1.550480 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365920 3.996517 3.598222 2.565561 1.398677 17 C 4.873999 5.004513 4.741062 3.835808 2.398103 18 C 5.270302 5.757652 5.120948 4.365376 2.801596 19 C 5.105960 5.599884 4.452516 3.869121 2.433917 20 C 4.557791 4.674555 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492086 1.479092 2.432381 22 C 6.832789 5.511582 3.558636 2.568484 3.623118 23 C 8.806759 7.150868 5.608728 4.726773 5.850214 24 C 9.018016 7.588899 5.663288 4.791093 5.769571 25 C 10.383195 9.014001 6.984055 6.162054 7.047040 26 C 11.483547 9.973595 8.098754 7.293737 8.254250 27 C 12.751991 11.297896 9.336200 8.555079 9.452105 28 C 13.025021 11.745188 9.600073 8.841482 9.607145 29 C 12.072584 10.949561 8.686543 7.940472 8.598337 30 C 10.728839 9.580174 7.345168 6.566665 7.266914 31 C 14.399538 13.153283 10.973182 10.236596 10.961724 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510355 3.770170 3.836838 2.794748 2.180994 35 H 6.058941 6.715663 6.196104 5.450860 3.887393 36 H 5.965133 5.257544 2.898516 2.195695 2.671528 37 H 9.627624 7.863184 6.518314 5.672257 6.813103 38 H 11.450064 9.803004 8.139316 7.338531 8.390981 39 H 13.614250 12.077127 10.213837 9.440722 10.382355 40 H 12.469271 11.495546 9.142870 8.436450 8.971721 41 H 10.032971 9.047051 6.716709 5.959256 6.533973 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550479 4.681611 4.983572 4.278509 3.001581 22 C 4.499928 5.668781 6.090600 5.496083 4.297564 23 C 6.443783 7.635985 8.236320 7.802401 6.666591 24 C 6.553992 7.637313 8.006599 7.404608 6.311724 25 C 7.861123 8.855488 9.106009 8.442829 7.428721 26 C 8.979269 10.010513 10.355312 9.762071 8.738474 27 C 10.206586 11.174992 11.429587 10.791947 9.825500 28 C 10.447749 11.314677 11.399061 10.667029 9.783478 29 C 9.510879 10.313175 10.282495 9.478833 8.638431 30 C 8.184696 9.044020 9.080689 8.295739 7.386434 31 C 11.808059 12.627152 12.650814 11.898873 11.068168 32 H 5.022142 5.272514 5.522899 5.428706 5.117090 33 H 4.326488 5.477620 6.377168 6.269669 5.258944 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848331 3.905027 2.692915 37 H 7.302580 8.501454 9.180696 8.817285 7.695644 38 H 9.020659 10.120545 10.603156 10.099109 9.031824 39 H 11.085669 12.078555 12.394009 11.799272 10.821063 40 H 9.929217 10.633749 10.463089 9.594563 8.846512 41 H 7.523103 8.313496 8.235896 7.376955 6.508099 42 H 4.065662 5.020357 5.102614 4.185224 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024018 4.730658 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419168 6.334501 5.220160 4.265430 2.794416 29 C 6.476242 5.552762 4.974254 3.757488 2.422286 30 C 5.109650 4.168455 3.799154 2.478752 1.402557 31 C 8.799494 7.748786 6.624667 5.695298 4.224309 32 H 6.611446 7.815416 9.847629 10.014192 11.360386 33 H 4.654047 5.271178 6.595637 7.207325 8.651510 34 H 3.879032 4.603661 6.250454 6.590818 7.961113 35 H 6.020368 7.086601 9.181384 8.919303 9.958122 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486786 1.081757 2.241121 2.944460 38 H 6.206903 4.845775 2.715190 2.748221 2.168154 39 H 8.157889 6.876988 5.059205 4.653513 3.405155 40 H 6.958285 6.195208 5.919935 4.625466 3.406385 41 H 4.481712 3.781776 4.074658 2.669610 2.150343 42 H 2.694569 3.884271 6.082667 5.894703 7.090499 43 H 2.764276 3.470896 5.186836 5.365398 6.680055 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492303 13.744750 13.969751 12.973686 11.643781 33 H 9.496682 10.848678 11.411933 10.726924 9.359052 34 H 8.963625 10.245799 10.627425 9.804452 8.458998 35 H 11.203588 12.232537 12.149253 11.015983 9.868420 36 H 6.254933 7.328238 7.317985 6.226435 4.926348 37 H 2.887014 4.220744 5.270107 5.310313 4.321361 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291662 9.443230 9.555967 8.539661 7.252171 43 H 7.685599 8.936931 9.298529 8.492761 7.167831 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830316 4.165823 0.000000 34 H 12.014262 5.238748 3.876450 0.000000 35 H 13.357976 6.163870 7.358642 4.263467 0.000000 36 H 8.635852 6.801137 5.435130 4.512534 5.832780 37 H 6.601869 10.683926 7.201696 6.999934 10.110641 38 H 4.578028 12.488267 9.222523 8.875649 11.479564 39 H 2.673873 14.626071 11.561777 11.056320 13.198264 40 H 2.675617 13.320567 11.359749 10.323197 11.138701 41 H 4.594959 10.902170 8.938098 7.912122 9.009900 42 H 10.879796 4.589836 3.830850 4.538329 6.140696 43 H 10.673394 5.132858 2.757833 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610168 2.214330 0.000000 39 H 8.328861 4.661463 2.450466 0.000000 40 H 6.550761 6.335731 4.962030 4.307555 0.000000 41 H 4.118725 4.806708 4.304431 4.960357 2.477848 42 H 2.674340 7.055744 8.462813 10.374477 8.879927 43 H 3.312452 6.014275 7.645623 9.756640 9.027417 41 42 43 41 H 0.000000 42 H 6.516977 0.000000 43 H 6.661079 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149175 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050425460 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 3.77D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3146 2989. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3206 994. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000444 -0.000000046 -0.000000138 2 9 -0.000001389 0.000000996 0.000000606 3 9 0.000000216 -0.000000124 -0.000000068 4 8 -0.000000950 -0.000000068 -0.000000216 5 1 -0.000001001 0.000000217 0.000000007 6 7 -0.000001728 -0.000000615 -0.000000797 7 7 -0.000000913 -0.000000550 -0.000000662 8 7 -0.000000956 -0.000000587 -0.000000653 9 7 0.000000482 -0.000000013 0.000000067 10 7 0.000002667 0.000000195 0.000000633 11 6 -0.000001388 -0.000000594 -0.000000746 12 6 -0.000001440 -0.000000610 -0.000000768 13 6 -0.000000522 -0.000000531 -0.000000533 14 6 -0.000000522 -0.000000135 -0.000000164 15 6 -0.000000535 0.000000205 0.000000060 16 6 -0.000000969 0.000000466 0.000000221 17 6 -0.000000981 0.000000720 0.000000455 18 6 -0.000000585 0.000000721 0.000000511 19 6 -0.000000155 0.000000465 0.000000372 20 6 -0.000000150 0.000000187 0.000000136 21 6 -0.000000031 -0.000000093 -0.000000072 22 6 0.000000050 -0.000000028 -0.000000044 23 6 -0.000000004 -0.000000006 0.000000001 24 6 0.000000487 0.000000020 0.000000095 25 6 0.000000944 0.000000042 0.000000208 26 6 0.000000952 0.000000050 0.000000207 27 6 0.000001398 0.000000093 0.000000314 28 6 0.000001839 0.000000131 0.000000419 29 6 0.000001831 0.000000116 0.000000434 30 6 0.000001386 0.000000091 0.000000326 31 6 0.000002298 0.000000156 0.000000522 32 1 -0.000001488 -0.000000606 -0.000000777 33 1 -0.000001563 -0.000000586 -0.000000780 34 1 -0.000001281 0.000000472 0.000000183 35 1 -0.000000605 0.000000976 0.000000719 36 1 0.000000304 -0.000000102 -0.000000030 37 1 -0.000000114 -0.000000003 -0.000000013 38 1 0.000000608 0.000000015 0.000000119 39 1 0.000001394 0.000000083 0.000000315 40 1 0.000002181 0.000000148 0.000000509 41 1 0.000001385 0.000000087 0.000000312 42 1 -0.000000182 -0.000000617 -0.000000563 43 1 -0.000000528 -0.000000741 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000008 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 72 DE= -2.46D-11 DEPred=-9.56D-12 R= 2.57D+00 Trust test= 2.57D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00327 0.00500 0.00603 0.01001 Eigenvalues --- 0.01134 0.01481 0.01527 0.01701 0.01788 Eigenvalues --- 0.01796 0.01825 0.01883 0.02050 0.02064 Eigenvalues --- 0.02080 0.02110 0.02129 0.02133 0.02170 Eigenvalues --- 0.02174 0.02183 0.02201 0.02216 0.02234 Eigenvalues --- 0.02307 0.02403 0.02415 0.02467 0.02501 Eigenvalues --- 0.02521 0.04114 0.04687 0.04859 0.05182 Eigenvalues --- 0.05479 0.06223 0.06653 0.07101 0.07359 Eigenvalues --- 0.07485 0.08463 0.09345 0.11407 0.12693 Eigenvalues --- 0.14739 0.15644 0.15796 0.15911 0.15979 Eigenvalues --- 0.15997 0.16006 0.16012 0.16033 0.16091 Eigenvalues --- 0.16188 0.16342 0.18678 0.20781 0.22010 Eigenvalues --- 0.22497 0.22942 0.23074 0.23523 0.23779 Eigenvalues --- 0.23921 0.24184 0.24255 0.24723 0.25039 Eigenvalues --- 0.25142 0.25275 0.25488 0.25802 0.26291 Eigenvalues --- 0.27439 0.28425 0.31573 0.33387 0.34333 Eigenvalues --- 0.34378 0.34760 0.34991 0.35238 0.35323 Eigenvalues --- 0.35356 0.35395 0.35442 0.35578 0.35790 Eigenvalues --- 0.35849 0.35994 0.36311 0.36785 0.39825 Eigenvalues --- 0.39906 0.40721 0.41259 0.41747 0.42393 Eigenvalues --- 0.42991 0.43741 0.44833 0.45546 0.45746 Eigenvalues --- 0.46547 0.46596 0.46789 0.47362 0.48584 Eigenvalues --- 0.49221 0.50289 0.51461 0.51881 0.52190 Eigenvalues --- 0.53352 0.54111 0.54269 0.55697 0.57390 Eigenvalues --- 0.59746 0.66208 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.49750593D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67684 0.32316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 -0.00000 0.00000 3.34947 R2 3.18045 0.00000 -0.00000 0.00000 0.00000 3.18045 R3 2.54885 0.00000 0.00000 -0.00000 0.00000 2.54885 R4 2.59848 -0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 0.00000 1.82751 R6 2.66092 0.00000 -0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 -0.00000 0.00000 -0.00000 2.72478 R13 2.53764 -0.00000 0.00000 -0.00000 0.00000 2.53764 R14 2.52697 0.00000 -0.00000 0.00000 -0.00000 2.52697 R15 2.19737 0.00000 -0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 -0.00000 0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 -0.00000 0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 -0.00000 0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 -0.00000 0.00000 2.61855 R29 2.06027 0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 -0.00000 -0.00000 0.00000 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-0.00409 D95 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 0.00000 0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 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=-1.479803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190270 5.354458 7.722090 2 9 0 -0.344005 7.429793 1.434600 3 9 0 2.934383 10.161150 4.812045 4 8 0 2.704690 5.928748 5.037164 5 1 0 1.758401 5.737548 4.980419 6 7 0 5.193133 6.071986 1.651753 7 7 0 4.919352 8.139126 2.531011 8 7 0 4.746130 7.191222 3.480003 9 7 0 1.870564 7.727012 8.747128 10 7 0 -0.083966 9.144910 15.957700 11 6 0 5.185174 7.417335 1.457170 12 6 0 4.908815 5.969094 2.937718 13 6 0 4.398252 7.547532 4.833176 14 6 0 2.893235 7.321127 5.129240 15 6 0 2.002714 8.103250 4.109085 16 6 0 1.188290 7.402128 3.213854 17 6 0 0.434970 8.117601 2.294459 18 6 0 0.419862 9.513689 2.277644 19 6 0 1.253700 10.206751 3.140472 20 6 0 2.035008 9.495765 4.012566 21 6 0 2.540022 7.843624 6.467130 22 6 0 2.190737 7.122122 7.591760 23 6 0 1.766262 5.502504 9.344085 24 6 0 1.638428 6.849374 9.728966 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088883 6.426557 12.139422 27 6 0 0.740209 6.891740 13.397824 28 6 0 0.569743 8.267098 13.607349 29 6 0 0.752294 9.169068 12.548984 30 6 0 1.100373 8.693410 11.295567 31 6 0 0.209355 8.751034 14.903699 32 1 0 5.387091 7.879744 0.500212 33 1 0 4.812949 5.058635 3.511155 34 1 0 1.162585 6.319535 3.176734 35 1 0 -0.287894 10.011846 1.614652 36 1 0 2.549577 8.921497 6.592727 37 1 0 1.620465 4.619413 9.951615 38 1 0 1.220984 5.359271 12.000099 39 1 0 0.600888 6.196382 14.218097 40 1 0 0.620269 10.232784 12.714066 41 1 0 1.242757 9.382995 10.471278 42 1 0 4.653377 8.595535 4.974125 43 1 0 4.975030 6.932529 5.528056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089576 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801790 4.456079 4.580343 0.967078 0.000000 6 N 6.810361 5.705321 5.640094 4.204030 4.794711 7 N 6.492269 5.422932 3.637554 4.008903 4.664632 8 N 5.282179 5.490907 3.725216 2.861130 3.645674 9 N 2.604213 7.646288 4.747802 4.206347 4.261296 10 N 9.346923 14.626335 11.591757 11.720854 11.640667 11 C 7.243903 5.529239 4.883622 4.602722 5.194011 12 C 5.537009 5.655539 4.998482 3.044251 3.761828 13 C 4.246243 5.835510 2.995723 2.351643 3.204144 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543659 3.621257 2.365822 2.466284 2.532875 16 C 5.051842 2.348283 3.635280 2.791913 2.493312 17 C 6.338392 1.348791 4.094069 4.179131 3.824984 18 C 7.076407 2.374202 3.628390 5.068254 4.832797 19 C 6.738927 3.629622 2.370850 4.899400 4.859414 20 C 5.561933 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815086 2.875023 2.395552 2.693845 22 C 1.772462 6.665598 4.185155 2.866052 2.987149 23 C 1.683024 8.409972 6.603551 4.428533 4.369999 24 C 2.562588 8.547714 6.068235 4.898722 4.878447 25 C 3.992440 9.774584 7.074984 6.358556 6.314357 26 C 4.677101 10.846790 8.428732 7.300734 7.223179 27 C 6.056391 12.024298 9.445584 8.642174 8.556961 28 C 6.763569 12.235679 9.302491 9.136409 9.068377 29 C 6.318064 11.302941 8.099751 8.410646 8.370828 30 C 5.010610 10.045975 6.895935 7.027432 7.003657 31 C 8.187568 13.545054 10.547781 10.561274 10.485806 32 H 8.291698 5.824173 5.460082 5.620106 6.150500 33 H 4.969700 6.043893 5.590795 2.744185 3.456866 34 H 4.758968 2.556856 4.535584 2.447857 1.986703 35 H 8.070524 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099530 2.203553 3.376445 3.655547 37 H 2.415730 9.181336 7.671533 5.200167 5.097258 38 H 4.386446 10.879615 8.812600 7.142000 7.050377 39 H 6.740406 12.877574 10.470836 9.422693 9.321215 40 H 7.154216 11.662458 8.234209 9.044577 9.017305 41 H 4.968393 9.380531 5.957688 6.602929 6.610954 42 H 4.911495 6.233860 2.330742 3.303499 4.068048 43 H 3.880590 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007679 6.935781 6.024828 0.000000 10 N 15.554767 14.363871 13.521821 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014115 15.524617 12 C 1.321034 2.207841 1.346899 6.787524 14.301524 13 C 3.595904 2.433411 1.441892 4.662665 12.099460 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655154 12.075967 16 C 4.499801 3.863971 3.574009 5.584637 12.925229 17 C 5.218977 4.490668 4.566157 6.621966 13.711631 18 C 5.917869 4.711585 5.055306 6.866658 13.694298 19 C 5.901838 4.252472 4.626636 6.161512 12.930515 20 C 5.222017 3.514956 3.597878 5.056838 12.136695 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738016 5.838734 4.841627 1.342862 8.902522 23 C 8.440363 7.956867 6.791085 2.305574 7.773697 24 C 8.858986 8.014891 6.987432 1.337213 6.858080 25 C 10.281729 9.325375 8.352168 2.437193 5.387105 26 C 11.267732 10.484605 9.431103 3.716162 4.831591 27 C 12.588515 11.709348 10.700479 4.858431 3.508419 28 C 13.005020 11.900451 11.007400 5.060195 2.592690 29 C 12.168098 10.898850 10.104900 4.217127 3.509881 30 C 10.799338 9.576496 8.753922 2.832254 4.831356 31 C 14.409352 13.252996 12.390164 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572159 13.985489 34 H 4.316499 4.223881 3.700487 5.788914 13.148755 35 H 6.750224 5.609118 6.064392 7.794333 14.370672 36 H 6.286599 4.767124 4.184225 2.555249 9.730786 37 H 9.152139 8.850785 7.633200 3.342231 7.710919 38 H 11.107394 10.538935 9.400784 4.075533 5.629970 39 H 13.379731 12.609970 11.553328 5.821203 3.491284 40 H 12.672731 11.249895 10.561333 4.855793 3.492933 41 H 10.215297 8.838122 8.121294 2.471663 5.649576 42 H 4.206875 2.499572 2.052584 4.768011 11.974271 43 H 3.976661 3.231294 2.076979 4.542173 11.801082 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270065 1.550480 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365920 3.996517 3.598222 2.565561 1.398677 17 C 4.873998 5.004513 4.741061 3.835808 2.398103 18 C 5.270301 5.757652 5.120948 4.365376 2.801596 19 C 5.105960 5.599885 4.452515 3.869121 2.433917 20 C 4.557792 4.674556 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832789 5.511581 3.558635 2.568484 3.623118 23 C 8.806757 7.150866 5.608727 4.726772 5.850215 24 C 9.018015 7.588898 5.663286 4.791092 5.769572 25 C 10.383194 9.013999 6.984053 6.162054 7.047042 26 C 11.483543 9.973590 8.098749 7.293736 8.254253 27 C 12.751987 11.297892 9.336195 8.555079 9.452108 28 C 13.025021 11.745186 9.600072 8.841483 9.607147 29 C 12.072586 10.949563 8.686546 7.940473 8.598338 30 C 10.728841 9.580176 7.345171 6.566666 7.266914 31 C 14.399537 13.153281 10.973181 10.236596 10.961726 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186241 34 H 4.510354 3.770169 3.836837 2.794748 2.180994 35 H 6.058940 6.715663 6.196103 5.450860 3.887393 36 H 5.965133 5.257544 2.898516 2.195695 2.671528 37 H 9.627623 7.863182 6.518313 5.672257 6.813104 38 H 11.450057 9.802996 8.139307 7.338529 8.390985 39 H 13.614245 12.077120 10.213830 9.440721 10.382359 40 H 12.469275 11.495550 9.142875 8.436451 8.971721 41 H 10.032977 9.047056 6.716716 5.959258 6.533972 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550480 4.681612 4.983572 4.278510 3.001581 22 C 4.499929 5.668782 6.090601 5.496084 4.297564 23 C 6.443785 7.635988 8.236322 7.802402 6.666592 24 C 6.553994 7.637316 8.006602 7.404610 6.311725 25 C 7.861125 8.855491 9.106012 8.442831 7.428723 26 C 8.979275 10.010521 10.355320 9.762076 8.738476 27 C 10.206592 11.175000 11.429595 10.791953 9.825503 28 C 10.447752 11.314681 11.399065 10.667032 9.783480 29 C 9.510879 10.313174 10.282495 9.478834 8.638432 30 C 8.184695 9.044018 9.080688 8.295739 7.386435 31 C 11.808062 12.627156 12.650819 11.898877 11.068171 32 H 5.022141 5.272514 5.522898 5.428706 5.117091 33 H 4.326488 5.477620 6.377168 6.269669 5.258944 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848332 3.905027 2.692915 37 H 7.302582 8.501456 9.180699 8.817286 7.695645 38 H 9.020667 10.120556 10.603166 10.099116 9.031827 39 H 11.085676 12.078566 12.394019 11.799279 10.821066 40 H 9.929214 10.633746 10.463086 9.594562 8.846512 41 H 7.523098 8.313490 8.235890 7.376952 6.508098 42 H 4.065661 5.020357 5.102614 4.185224 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024017 4.730658 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220159 4.265429 2.794416 29 C 6.476243 5.552763 4.974254 3.757488 2.422286 30 C 5.109651 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748786 6.624667 5.695298 4.224309 32 H 6.611446 7.815416 9.847628 10.014192 11.360385 33 H 4.654046 5.271177 6.595634 7.207323 8.651507 34 H 3.879032 4.603662 6.250456 6.590819 7.961115 35 H 6.020369 7.086602 9.181387 8.919306 9.958126 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486786 1.081757 2.241121 2.944460 38 H 6.206902 4.845774 2.715190 2.748221 2.168154 39 H 8.157888 6.876987 5.059204 4.653513 3.405155 40 H 6.958286 6.195208 5.919934 4.625466 3.406385 41 H 4.481714 3.781777 4.074657 2.669610 2.150343 42 H 2.694568 3.884270 6.082666 5.894701 7.090497 43 H 2.764275 3.470894 5.186833 5.365396 6.680052 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492300 13.744747 13.969751 12.973689 11.643784 33 H 9.496676 10.848673 11.411931 10.726925 9.359053 34 H 8.963630 10.245804 10.627427 9.804451 8.458996 35 H 11.203597 12.232547 12.149258 11.015983 9.868418 36 H 6.254932 7.328238 7.317986 6.226437 4.926350 37 H 2.887014 4.220743 5.270106 5.310311 4.321360 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876025 3.396044 2.145502 1.084091 42 H 8.291656 9.443225 9.555966 8.539665 7.252175 43 H 7.685590 8.936924 9.298527 8.492764 7.167834 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830313 4.165823 0.000000 34 H 12.014265 5.238747 3.876450 0.000000 35 H 13.357981 6.163870 7.358642 4.263467 0.000000 36 H 8.635853 6.801137 5.435130 4.512534 5.832781 37 H 6.601868 10.683925 7.201694 6.999935 10.110644 38 H 4.578028 12.488260 9.222514 8.875658 11.479577 39 H 2.673873 14.626066 11.561770 11.056327 13.198277 40 H 2.675617 13.320572 11.359752 10.323194 11.138697 41 H 4.594959 10.902176 8.938102 7.912117 9.009893 42 H 10.879795 4.589836 3.830850 4.538328 6.140696 43 H 10.673392 5.132858 2.757832 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610166 2.214331 0.000000 39 H 8.328860 4.661462 2.450467 0.000000 40 H 6.550764 6.335729 4.962030 4.307555 0.000000 41 H 4.118728 4.806706 4.304431 4.960357 2.477848 42 H 2.674340 7.055743 8.462803 10.374469 8.879934 43 H 3.312452 6.014273 7.645609 9.756630 9.027423 41 42 43 41 H 0.000000 42 H 6.516986 0.000000 43 H 6.661088 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149176 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050294441 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 3.66D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2370 1509. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3067. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1713 222. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000451 -0.000000031 -0.000000078 2 9 -0.000001394 0.000000990 0.000000598 3 9 0.000000250 -0.000000091 -0.000000037 4 8 -0.000000943 -0.000000053 -0.000000213 5 1 -0.000001000 0.000000207 0.000000003 6 7 -0.000001723 -0.000000604 -0.000000844 7 7 -0.000000919 -0.000000605 -0.000000624 8 7 -0.000000953 -0.000000557 -0.000000652 9 7 0.000000516 -0.000000033 0.000000041 10 7 0.000002664 0.000000198 0.000000640 11 6 -0.000001385 -0.000000604 -0.000000760 12 6 -0.000001446 -0.000000565 -0.000000736 13 6 -0.000000516 -0.000000545 -0.000000560 14 6 -0.000000528 -0.000000083 -0.000000157 15 6 -0.000000530 0.000000123 0.000000076 16 6 -0.000000942 0.000000488 0.000000244 17 6 -0.000000982 0.000000708 0.000000457 18 6 -0.000000631 0.000000643 0.000000482 19 6 -0.000000172 0.000000684 0.000000343 20 6 -0.000000148 0.000000057 0.000000146 21 6 -0.000000053 -0.000000106 -0.000000047 22 6 0.000000027 -0.000000016 -0.000000043 23 6 0.000000009 -0.000000031 -0.000000049 24 6 0.000000467 0.000000037 0.000000059 25 6 0.000000945 0.000000053 0.000000209 26 6 0.000000937 0.000000034 0.000000240 27 6 0.000001373 0.000000154 0.000000331 28 6 0.000001827 0.000000126 0.000000467 29 6 0.000001833 0.000000084 0.000000478 30 6 0.000001395 0.000000115 0.000000324 31 6 0.000002327 0.000000122 0.000000428 32 1 -0.000001488 -0.000000607 -0.000000777 33 1 -0.000001561 -0.000000599 -0.000000776 34 1 -0.000001282 0.000000485 0.000000180 35 1 -0.000000599 0.000000982 0.000000720 36 1 0.000000310 -0.000000123 -0.000000032 37 1 -0.000000107 0.000000007 -0.000000012 38 1 0.000000602 0.000000010 0.000000112 39 1 0.000001388 0.000000085 0.000000295 40 1 0.000002197 0.000000147 0.000000503 41 1 0.000001400 0.000000084 0.000000314 42 1 -0.000000186 -0.000000632 -0.000000561 43 1 -0.000000529 -0.000000735 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002664 RMS 0.000000755 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 0.000000021 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 73 DE= 5.78D-11 DEPred=-1.48D-12 R=-3.90D+01 Trust test=-3.90D+01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00342 0.00497 0.00647 0.01004 Eigenvalues --- 0.01146 0.01484 0.01527 0.01702 0.01787 Eigenvalues --- 0.01812 0.01836 0.01883 0.02052 0.02065 Eigenvalues --- 0.02091 0.02106 0.02129 0.02133 0.02170 Eigenvalues --- 0.02174 0.02181 0.02201 0.02214 0.02227 Eigenvalues --- 0.02307 0.02406 0.02415 0.02472 0.02503 Eigenvalues --- 0.02520 0.04108 0.04693 0.04861 0.05195 Eigenvalues --- 0.05482 0.06283 0.06658 0.07172 0.07360 Eigenvalues --- 0.07484 0.08462 0.09360 0.11543 0.12709 Eigenvalues --- 0.14743 0.15649 0.15828 0.15916 0.15983 Eigenvalues --- 0.15997 0.16006 0.16011 0.16034 0.16092 Eigenvalues --- 0.16185 0.16375 0.18688 0.20938 0.22014 Eigenvalues --- 0.22496 0.22973 0.23084 0.23498 0.23777 Eigenvalues --- 0.23926 0.24184 0.24251 0.24727 0.25022 Eigenvalues --- 0.25144 0.25275 0.25485 0.25801 0.26269 Eigenvalues --- 0.27451 0.28433 0.31586 0.33429 0.34358 Eigenvalues --- 0.34387 0.34761 0.34992 0.35238 0.35323 Eigenvalues --- 0.35357 0.35398 0.35442 0.35579 0.35787 Eigenvalues --- 0.35847 0.36001 0.36261 0.36748 0.39827 Eigenvalues --- 0.39943 0.40525 0.41251 0.41744 0.42393 Eigenvalues --- 0.43023 0.43762 0.44846 0.45548 0.45750 Eigenvalues --- 0.46547 0.46560 0.46804 0.47348 0.48582 Eigenvalues --- 0.49245 0.50265 0.51420 0.51798 0.52183 Eigenvalues --- 0.53378 0.54096 0.54282 0.55715 0.57388 Eigenvalues --- 0.59769 0.66228 1.26436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.97296948D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42115 0.57885 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34947 -0.00000 -0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 -0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 -0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 -0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 -0.00000 -0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 -0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 -0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 -0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 -0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 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A4 1.78568 0.00000 0.00000 -0.00000 0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 -0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 -0.00000 0.00000 1.95787 A9 2.01043 -0.00000 -0.00000 0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 0.00000 1.92544 A13 2.21616 -0.00000 -0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 -0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 -0.00000 0.00000 0.00000 1.88471 A20 1.91355 0.00000 -0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 -0.00000 0.00000 -0.00000 1.83577 A22 1.95590 -0.00000 0.00000 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0.00000 3.13518 D77 -3.13072 -0.00000 -0.00000 0.00000 -0.00000 -3.13072 D78 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D79 -3.08417 -0.00000 -0.00001 -0.00000 -0.00001 -3.08418 D80 0.05772 -0.00000 -0.00001 0.00000 -0.00001 0.05771 D81 0.06793 -0.00000 -0.00001 -0.00000 -0.00001 0.06792 D82 -3.07337 -0.00000 -0.00001 0.00000 -0.00001 -3.07338 D83 -3.13888 0.00000 -0.00000 0.00000 -0.00000 -3.13888 D84 0.00762 -0.00000 -0.00000 -0.00000 -0.00000 0.00762 D85 0.00241 0.00000 -0.00000 -0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 -0.00000 -0.00000 -0.00000 -3.13427 D87 3.13911 0.00000 0.00000 -0.00000 0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D93 3.13598 0.00000 0.00000 0.00000 0.00000 3.13599 D94 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 0.00000 0.00000 -0.00000 0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 -0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.389981D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190273 5.354458 7.722090 2 9 0 -0.344006 7.429790 1.434603 3 9 0 2.934382 10.161150 4.812044 4 8 0 2.704693 5.928748 5.037164 5 1 0 1.758404 5.737547 4.980420 6 7 0 5.193133 6.071988 1.651751 7 7 0 4.919351 8.139128 2.531010 8 7 0 4.746130 7.191223 3.480002 9 7 0 1.870565 7.727011 8.747128 10 7 0 -0.083967 9.144911 15.957699 11 6 0 5.185173 7.417338 1.457169 12 6 0 4.908816 5.969096 2.937717 13 6 0 4.398253 7.547534 4.833175 14 6 0 2.893236 7.321127 5.129240 15 6 0 2.002714 8.103248 4.109086 16 6 0 1.188289 7.402126 3.213855 17 6 0 0.434969 8.117598 2.294461 18 6 0 0.419859 9.513686 2.277645 19 6 0 1.253697 10.206749 3.140473 20 6 0 2.035007 9.495764 4.012567 21 6 0 2.540024 7.843624 6.467130 22 6 0 2.190739 7.122122 7.591760 23 6 0 1.766265 5.502504 9.344086 24 6 0 1.638429 6.849374 9.728966 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088874 6.426557 12.139420 27 6 0 0.740200 6.891740 13.397822 28 6 0 0.569742 8.267099 13.607349 29 6 0 0.752302 9.169069 12.548985 30 6 0 1.100382 8.693410 11.295569 31 6 0 0.209354 8.751035 14.903698 32 1 0 5.387089 7.879747 0.500211 33 1 0 4.812951 5.058637 3.511154 34 1 0 1.162586 6.319533 3.176735 35 1 0 -0.287898 10.011842 1.614654 36 1 0 2.549577 8.921496 6.592727 37 1 0 1.620469 4.619413 9.951616 38 1 0 1.220968 5.359269 12.000096 39 1 0 0.600871 6.196381 14.218093 40 1 0 0.620284 10.232786 12.714069 41 1 0 1.242773 9.382996 10.471282 42 1 0 4.653376 8.595537 4.974124 43 1 0 4.975032 6.932531 5.528055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089575 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801790 4.456078 4.580343 0.967078 0.000000 6 N 6.810362 5.705321 5.640094 4.204031 4.794711 7 N 6.492270 5.422933 3.637554 4.008903 4.664632 8 N 5.282180 5.490907 3.725216 2.861130 3.645674 9 N 2.604213 7.646287 4.747802 4.206347 4.261296 10 N 9.346923 14.626333 11.591756 11.720854 11.640667 11 C 7.243904 5.529239 4.883622 4.602722 5.194010 12 C 5.537010 5.655539 4.998481 3.044251 3.761827 13 C 4.246244 5.835510 2.995723 2.351643 3.204144 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543658 3.621257 2.365822 2.466284 2.532875 16 C 5.051841 2.348283 3.635280 2.791913 2.493312 17 C 6.338391 1.348791 4.094069 4.179131 3.824984 18 C 7.076407 2.374202 3.628390 5.068254 4.832797 19 C 6.738926 3.629622 2.370850 4.899400 4.859414 20 C 5.561932 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815086 2.875022 2.395552 2.693845 22 C 1.772462 6.665597 4.185155 2.866052 2.987150 23 C 1.683024 8.409970 6.603551 4.428533 4.369999 24 C 2.562588 8.547712 6.068234 4.898722 4.878447 25 C 3.992440 9.774582 7.074984 6.358556 6.314357 26 C 4.677101 10.846785 8.428732 7.300734 7.223177 27 C 6.056391 12.024292 9.445583 8.642174 8.556960 28 C 6.763569 12.235676 9.302490 9.136409 9.068377 29 C 6.318064 11.302942 8.099750 8.410646 8.370829 30 C 5.010611 10.045977 6.895934 7.027432 7.003659 31 C 8.187568 13.545052 10.547780 10.561274 10.485806 32 H 8.291698 5.824174 5.460081 5.620106 6.150500 33 H 4.969701 6.043893 5.590795 2.744185 3.456865 34 H 4.758967 2.556856 4.535584 2.447857 1.986702 35 H 8.070523 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099529 2.203553 3.376445 3.655547 37 H 2.415730 9.181334 7.671533 5.200167 5.097258 38 H 4.386446 10.879607 8.812601 7.142000 7.050375 39 H 6.740407 12.877566 10.470836 9.422693 9.321213 40 H 7.154216 11.662461 8.234207 9.044577 9.017307 41 H 4.968393 9.380536 5.957686 6.602929 6.610956 42 H 4.911496 6.233860 2.330742 3.303499 4.068048 43 H 3.880591 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007680 6.935781 6.024829 0.000000 10 N 15.554768 14.363871 13.521822 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014115 15.524617 12 C 1.321034 2.207841 1.346899 6.787525 14.301525 13 C 3.595904 2.433411 1.441892 4.662665 12.099461 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655154 12.075966 16 C 4.499801 3.863971 3.574010 5.584636 12.925227 17 C 5.218977 4.490669 4.566157 6.621965 13.711629 18 C 5.917869 4.711585 5.055306 6.866656 13.694295 19 C 5.901838 4.252472 4.626636 6.161511 12.930512 20 C 5.222016 3.514956 3.597878 5.056837 12.136694 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738016 5.838734 4.841627 1.342862 8.902522 23 C 8.440364 7.956868 6.791086 2.305574 7.773698 24 C 8.858987 8.014891 6.987433 1.337213 6.858080 25 C 10.281729 9.325375 8.352168 2.437193 5.387105 26 C 11.267735 10.484607 9.431105 3.716163 4.831590 27 C 12.588518 11.709350 10.700482 4.858431 3.508419 28 C 13.005021 11.900452 11.007401 5.060195 2.592689 29 C 12.168097 10.898848 10.104899 4.217127 3.509881 30 C 10.799337 9.576494 8.753921 2.832253 4.831356 31 C 14.409352 13.252996 12.390164 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572160 13.985490 34 H 4.316499 4.223881 3.700487 5.788913 13.148753 35 H 6.750224 5.609118 6.064392 7.794332 14.370669 36 H 6.286599 4.767124 4.184225 2.555249 9.730786 37 H 9.152139 8.850786 7.633201 3.342231 7.710919 38 H 11.107398 10.538939 9.400788 4.075534 5.629970 39 H 13.379734 12.609973 11.553331 5.821203 3.491284 40 H 12.672729 11.249892 10.561330 4.855793 3.492933 41 H 10.215294 8.838119 8.121291 2.471662 5.649576 42 H 4.206875 2.499572 2.052584 4.768012 11.974271 43 H 3.976661 3.231294 2.076979 4.542174 11.801084 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270065 1.550480 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365920 3.996517 3.598222 2.565561 1.398677 17 C 4.873999 5.004513 4.741061 3.835808 2.398103 18 C 5.270302 5.757652 5.120948 4.365376 2.801596 19 C 5.105960 5.599885 4.452516 3.869121 2.433917 20 C 4.557791 4.674556 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432381 22 C 6.832789 5.511581 3.558635 2.568484 3.623118 23 C 8.806758 7.150867 5.608728 4.726772 5.850214 24 C 9.018016 7.588898 5.663287 4.791092 5.769571 25 C 10.383194 9.014000 6.984054 6.162054 7.047041 26 C 11.483545 9.973593 8.098752 7.293737 8.254251 27 C 12.751989 11.297894 9.336198 8.555079 9.452106 28 C 13.025021 11.745187 9.600072 8.841482 9.607146 29 C 12.072585 10.949562 8.686545 7.940473 8.598337 30 C 10.728840 9.580174 7.345170 6.566666 7.266914 31 C 14.399537 13.153282 10.973182 10.236596 10.961725 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510354 3.770169 3.836837 2.794748 2.180994 35 H 6.058940 6.715663 6.196103 5.450860 3.887393 36 H 5.965133 5.257544 2.898516 2.195695 2.671528 37 H 9.627624 7.863183 6.518314 5.672257 6.813104 38 H 11.450060 9.803000 8.139312 7.338530 8.390983 39 H 13.614248 12.077124 10.213834 9.440722 10.382356 40 H 12.469273 11.495547 9.142872 8.436451 8.971721 41 H 10.032974 9.047053 6.716712 5.959257 6.533973 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550479 4.681612 4.983572 4.278510 3.001581 22 C 4.499929 5.668782 6.090601 5.496084 4.297564 23 C 6.443783 7.635986 8.236321 7.802401 6.666592 24 C 6.553993 7.637314 8.006600 7.404608 6.311725 25 C 7.861124 8.855489 9.106010 8.442830 7.428722 26 C 8.979272 10.010516 10.355315 9.762073 8.738475 27 C 10.206588 11.174995 11.429591 10.791949 9.825501 28 C 10.447750 11.314679 11.399063 10.667030 9.783479 29 C 9.510879 10.313174 10.282495 9.478834 8.638431 30 C 8.184695 9.044019 9.080689 8.295740 7.386434 31 C 11.808060 12.627154 12.650816 11.898875 11.068169 32 H 5.022142 5.272514 5.522899 5.428706 5.117090 33 H 4.326488 5.477620 6.377168 6.269669 5.258944 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848332 3.905027 2.692915 37 H 7.302581 8.501455 9.180697 8.817285 7.695645 38 H 9.020663 10.120550 10.603160 10.099112 9.031825 39 H 11.085672 12.078559 12.394013 11.799275 10.821064 40 H 9.929216 10.633748 10.463088 9.594563 8.846512 41 H 7.523101 8.313494 8.235894 7.376954 6.508099 42 H 4.065662 5.020357 5.102614 4.185224 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024017 4.730658 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419168 6.334501 5.220159 4.265429 2.794416 29 C 6.476242 5.552763 4.974254 3.757488 2.422286 30 C 5.109650 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748786 6.624667 5.695298 4.224309 32 H 6.611446 7.815416 9.847628 10.014192 11.360385 33 H 4.654046 5.271178 6.595635 7.207324 8.651508 34 H 3.879032 4.603661 6.250455 6.590818 7.961114 35 H 6.020368 7.086602 9.181385 8.919305 9.958123 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486786 1.081757 2.241121 2.944460 38 H 6.206902 4.845774 2.715189 2.748221 2.168154 39 H 8.157888 6.876987 5.059204 4.653513 3.405155 40 H 6.958286 6.195208 5.919935 4.625466 3.406385 41 H 4.481713 3.781777 4.074658 2.669610 2.150343 42 H 2.694569 3.884270 6.082667 5.894702 7.090498 43 H 2.764275 3.470895 5.186835 5.365397 6.680054 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492302 13.744748 13.969751 12.973687 11.643782 33 H 9.496679 10.848676 11.411932 10.726925 9.359052 34 H 8.963627 10.245801 10.627426 9.804451 8.458997 35 H 11.203592 12.232541 12.149255 11.015983 9.868419 36 H 6.254933 7.328238 7.317985 6.226436 4.926349 37 H 2.887014 4.220744 5.270106 5.310312 4.321361 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876025 3.396044 2.145502 1.084091 42 H 8.291659 9.443228 9.555967 8.539663 7.252173 43 H 7.685595 8.936928 9.298528 8.492762 7.167832 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830314 4.165823 0.000000 34 H 12.014263 5.238748 3.876450 0.000000 35 H 13.357978 6.163870 7.358642 4.263467 0.000000 36 H 8.635853 6.801137 5.435130 4.512534 5.832780 37 H 6.601868 10.683926 7.201695 6.999934 10.110643 38 H 4.578028 12.488264 9.222519 8.875653 11.479569 39 H 2.673873 14.626069 11.561774 11.056323 13.198270 40 H 2.675617 13.320569 11.359750 10.323196 11.138699 41 H 4.594959 10.902173 8.938100 7.912120 9.009898 42 H 10.879796 4.589836 3.830850 4.538328 6.140696 43 H 10.673393 5.132858 2.757832 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610167 2.214330 0.000000 39 H 8.328860 4.661462 2.450466 0.000000 40 H 6.550762 6.335730 4.962030 4.307555 0.000000 41 H 4.118727 4.806707 4.304431 4.960357 2.477848 42 H 2.674340 7.055744 8.462809 10.374473 8.879930 43 H 3.312452 6.014274 7.645617 9.756636 9.027420 41 42 43 41 H 0.000000 42 H 6.516981 0.000000 43 H 6.661083 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149175 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050586187 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2152 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3230 1009. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000442 -0.000000056 -0.000000129 2 9 -0.000001383 0.000001004 0.000000614 3 9 0.000000229 -0.000000115 -0.000000060 4 8 -0.000000926 -0.000000067 -0.000000216 5 1 -0.000001017 0.000000212 0.000000007 6 7 -0.000001727 -0.000000596 -0.000000825 7 7 -0.000000914 -0.000000581 -0.000000646 8 7 -0.000000958 -0.000000564 -0.000000645 9 7 0.000000491 0.000000007 0.000000080 10 7 0.000002668 0.000000192 0.000000622 11 6 -0.000001385 -0.000000608 -0.000000754 12 6 -0.000001439 -0.000000590 -0.000000758 13 6 -0.000000524 -0.000000544 -0.000000561 14 6 -0.000000504 -0.000000106 -0.000000204 15 6 -0.000000545 0.000000184 0.000000061 16 6 -0.000000963 0.000000465 0.000000230 17 6 -0.000000977 0.000000742 0.000000445 18 6 -0.000000566 0.000000764 0.000000542 19 6 -0.000000185 0.000000377 0.000000341 20 6 -0.000000171 0.000000214 0.000000117 21 6 -0.000000029 -0.000000083 -0.000000106 22 6 0.000000023 -0.000000054 -0.000000004 23 6 -0.000000007 -0.000000009 0.000000003 24 6 0.000000477 -0.000000003 0.000000104 25 6 0.000000943 0.000000054 0.000000204 26 6 0.000000947 0.000000044 0.000000203 27 6 0.000001392 0.000000068 0.000000310 28 6 0.000001839 0.000000118 0.000000423 29 6 0.000001842 0.000000133 0.000000408 30 6 0.000001398 0.000000083 0.000000307 31 6 0.000002286 0.000000176 0.000000574 32 1 -0.000001488 -0.000000608 -0.000000773 33 1 -0.000001563 -0.000000597 -0.000000774 34 1 -0.000001281 0.000000476 0.000000181 35 1 -0.000000595 0.000000968 0.000000729 36 1 0.000000306 -0.000000084 -0.000000025 37 1 -0.000000110 0.000000003 -0.000000015 38 1 0.000000611 0.000000017 0.000000120 39 1 0.000001396 0.000000083 0.000000317 40 1 0.000002179 0.000000160 0.000000512 41 1 0.000001385 0.000000086 0.000000315 42 1 -0.000000185 -0.000000618 -0.000000558 43 1 -0.000000526 -0.000000743 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000755 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 0.000000008 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 74 DE= -3.37D-11 DEPred=-1.39D-12 R= 2.42D+01 Trust test= 2.42D+01 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00042 0.00332 0.00500 0.00610 0.01000 Eigenvalues --- 0.01129 0.01482 0.01528 0.01700 0.01787 Eigenvalues --- 0.01798 0.01827 0.01884 0.02052 0.02064 Eigenvalues --- 0.02082 0.02110 0.02129 0.02133 0.02170 Eigenvalues --- 0.02174 0.02184 0.02201 0.02216 0.02234 Eigenvalues --- 0.02307 0.02401 0.02417 0.02469 0.02502 Eigenvalues --- 0.02521 0.04117 0.04692 0.04862 0.05195 Eigenvalues --- 0.05481 0.06222 0.06654 0.07123 0.07359 Eigenvalues --- 0.07484 0.08463 0.09347 0.11414 0.12693 Eigenvalues --- 0.14750 0.15650 0.15795 0.15911 0.15980 Eigenvalues --- 0.15997 0.16006 0.16011 0.16033 0.16090 Eigenvalues --- 0.16191 0.16342 0.18672 0.20805 0.22011 Eigenvalues --- 0.22499 0.22949 0.23075 0.23512 0.23780 Eigenvalues --- 0.23915 0.24189 0.24260 0.24721 0.25035 Eigenvalues --- 0.25145 0.25278 0.25487 0.25802 0.26295 Eigenvalues --- 0.27443 0.28435 0.31600 0.33386 0.34331 Eigenvalues --- 0.34379 0.34761 0.34992 0.35237 0.35323 Eigenvalues --- 0.35356 0.35395 0.35442 0.35580 0.35789 Eigenvalues --- 0.35848 0.35993 0.36308 0.36775 0.39832 Eigenvalues --- 0.39909 0.40694 0.41260 0.41753 0.42394 Eigenvalues --- 0.42968 0.43736 0.44828 0.45546 0.45765 Eigenvalues --- 0.46547 0.46588 0.46794 0.47348 0.48601 Eigenvalues --- 0.49241 0.50283 0.51449 0.51916 0.52201 Eigenvalues --- 0.53365 0.54117 0.54262 0.55705 0.57378 Eigenvalues --- 0.59746 0.66191 1.26453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-8.22943078D-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= 4.20105828D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 -0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 -0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 -0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 -0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 -0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93388 -0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A26 1.85190 -0.00000 0.00000 0.00000 0.00000 1.85190 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 -0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 0.00000 0.00000 0.00000 0.00000 2.14214 A39 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 A40 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 A45 2.01183 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2.09503 A64 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A65 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 -0.00000 0.00000 0.00000 0.00000 2.09744 A73 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08056 -0.00000 0.00000 -0.00000 -0.00000 3.08055 D3 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D4 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D5 -2.88444 0.00000 0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78185 -0.00000 0.00000 -0.00000 -0.00000 -0.78186 D7 1.29855 -0.00000 0.00000 -0.00000 -0.00000 1.29855 D8 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D9 3.13606 -0.00000 0.00000 0.00000 0.00000 3.13606 D10 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D11 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D12 -0.00379 0.00000 0.00000 -0.00000 -0.00000 -0.00379 D13 -3.11439 0.00000 0.00000 -0.00000 -0.00000 -3.11439 D14 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D15 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D16 0.00545 -0.00000 0.00000 0.00000 0.00000 0.00545 D17 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D18 3.11282 -0.00000 0.00000 0.00000 0.00000 3.11282 D19 -0.03058 0.00000 0.00000 0.00000 0.00000 -0.03058 D20 1.78150 0.00000 0.00000 -0.00000 -0.00000 1.78150 D21 -0.33489 0.00000 0.00000 0.00000 0.00000 -0.33489 D22 -2.41204 -0.00000 0.00000 -0.00000 -0.00000 -2.41204 D23 -1.32248 0.00000 0.00000 -0.00000 -0.00000 -1.32248 D24 2.84432 0.00000 0.00000 -0.00000 -0.00000 2.84432 D25 0.76717 -0.00000 0.00000 -0.00000 -0.00000 0.76717 D26 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D27 -3.07963 0.00000 0.00000 0.00000 0.00000 -3.07963 D28 -0.00883 -0.00000 0.00000 -0.00000 -0.00000 -0.00883 D29 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 1.14124 0.00000 0.00000 -0.00000 -0.00000 1.14124 D31 -0.97579 -0.00000 0.00000 -0.00000 -0.00000 -0.97579 D32 -3.02513 -0.00000 0.00000 -0.00000 -0.00000 -3.02514 D33 -3.05036 0.00000 0.00000 -0.00000 -0.00000 -3.05036 D34 1.11580 -0.00000 0.00000 -0.00000 -0.00000 1.11579 D35 -0.93354 0.00000 0.00000 -0.00000 -0.00000 -0.93355 D36 -0.96168 0.00000 0.00000 -0.00000 -0.00000 -0.96168 D37 -3.07872 -0.00000 0.00000 -0.00000 -0.00000 -3.07872 D38 1.15513 -0.00000 0.00000 -0.00000 -0.00000 1.15513 D39 -0.04201 0.00000 0.00000 -0.00000 -0.00000 -0.04201 D40 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D41 2.00260 -0.00000 0.00000 -0.00000 -0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 -0.00000 -0.00000 -2.18309 D44 1.01229 0.00000 0.00000 -0.00000 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-3.10966 0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 0.00000 0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 -0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 -0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 0.00000 0.00000 -0.03856 D71 0.07740 0.00000 0.00000 -0.00000 -0.00000 0.07740 D72 -3.12300 0.00000 0.00000 -0.00000 -0.00000 -3.12301 D73 -3.06783 0.00000 0.00000 -0.00000 -0.00000 -3.06783 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D78 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D79 -3.08418 0.00000 0.00000 0.00004 0.00004 -3.08414 D80 0.05771 0.00000 0.00000 0.00004 0.00004 0.05775 D81 0.06792 0.00000 0.00000 0.00004 0.00004 0.06796 D82 -3.07338 0.00000 0.00000 0.00004 0.00004 -3.07333 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00763 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13599 -0.00000 0.00000 -0.00000 -0.00000 3.13598 D94 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-1.558199D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190256 5.354459 7.722087 2 9 0 -0.343996 7.429809 1.434586 3 9 0 2.934387 10.161151 4.812047 4 8 0 2.704678 5.928749 5.037162 5 1 0 1.758388 5.737553 4.980415 6 7 0 5.193133 6.071975 1.651760 7 7 0 4.919357 8.139117 2.531016 8 7 0 4.746128 7.191214 3.480008 9 7 0 1.870559 7.727013 8.747128 10 7 0 -0.083954 9.144904 15.957707 11 6 0 5.185180 7.417325 1.457176 12 6 0 4.908810 5.969085 2.937725 13 6 0 4.398247 7.547527 4.833179 14 6 0 2.893228 7.321127 5.129239 15 6 0 2.002714 8.103254 4.109082 16 6 0 1.188291 7.402136 3.213847 17 6 0 0.434978 8.117613 2.294449 18 6 0 0.419875 9.513701 2.277634 19 6 0 1.253712 10.206759 3.140466 20 6 0 2.035014 9.495770 4.012564 21 6 0 2.540015 7.843625 6.467129 22 6 0 2.190728 7.122124 7.591759 23 6 0 1.766252 5.502505 9.344083 24 6 0 1.638423 6.849376 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088921 6.426559 12.139431 27 6 0 0.740250 6.891741 13.397834 28 6 0 0.569749 8.267095 13.607353 29 6 0 0.752261 9.169064 12.548979 30 6 0 1.100338 8.693407 11.295561 31 6 0 0.209364 8.751030 14.903704 32 1 0 5.387102 7.879732 0.500219 33 1 0 4.812938 5.058627 3.511162 34 1 0 1.162582 6.319543 3.176725 35 1 0 -0.287875 10.011861 1.614639 36 1 0 2.549572 8.921498 6.592726 37 1 0 1.620451 4.619415 9.951613 38 1 0 1.221052 5.359276 12.000114 39 1 0 0.600959 6.196384 14.218113 40 1 0 0.620208 10.232777 12.714056 41 1 0 1.242692 9.382990 10.471266 42 1 0 4.653375 8.595529 4.974129 43 1 0 4.975021 6.932521 5.528062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089582 0.000000 3 F 5.668012 5.441992 0.000000 4 O 2.793432 4.952387 4.244605 0.000000 5 H 2.801791 4.456080 4.580343 0.967079 0.000000 6 N 6.810357 5.705320 5.640098 4.204030 4.794711 7 N 6.492267 5.422929 3.637558 4.008902 4.664632 8 N 5.282176 5.490905 3.725219 2.861129 3.645674 9 N 2.604214 7.646296 4.747802 4.206347 4.261297 10 N 9.346922 14.626353 11.591759 11.720854 11.640670 11 C 7.243900 5.529236 4.883627 4.602721 5.194011 12 C 5.537005 5.655538 4.998485 3.044250 3.761828 13 C 4.246240 5.835508 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543661 3.621257 2.365822 2.466284 2.532876 16 C 5.051846 2.348283 3.635280 2.791913 2.493314 17 C 6.338397 1.348791 4.094069 4.179131 3.824986 18 C 7.076412 2.374202 3.628390 5.068254 4.832798 19 C 6.738930 3.629622 2.370850 4.899400 4.859415 20 C 5.561934 4.071100 1.375056 3.771191 3.890688 21 C 2.809484 5.815088 2.875022 2.395552 2.693844 22 C 1.772463 6.665603 4.185154 2.866052 2.987150 23 C 1.683024 8.409982 6.603551 4.428533 4.370001 24 C 2.562588 8.547725 6.068234 4.898721 4.878449 25 C 3.992440 9.774597 7.074984 6.358556 6.314359 26 C 4.677100 10.846818 8.428729 7.300734 7.223186 27 C 6.056390 12.024325 9.445582 8.642174 8.556967 28 C 6.763568 12.235694 9.302493 9.136409 9.068379 29 C 6.318064 11.302943 8.099755 8.410646 8.370825 30 C 5.010610 10.045974 6.895939 7.027432 7.003654 31 C 8.187567 13.545071 10.547783 10.561274 10.485808 32 H 8.291695 5.824170 5.460087 5.620105 6.150501 33 H 4.969695 6.043893 5.590797 2.744185 3.456866 34 H 4.758972 2.556857 4.535584 2.447857 1.986705 35 H 8.070529 2.588930 4.541881 6.110715 5.812517 36 H 3.758767 6.099531 2.203552 3.376445 3.655547 37 H 2.415731 9.181346 7.671533 5.200167 5.097261 38 H 4.386444 10.879653 8.812595 7.141999 7.050389 39 H 6.740405 12.877610 10.470833 9.422693 9.321225 40 H 7.154215 11.662451 8.234215 9.044577 9.017299 41 H 4.968393 9.380516 5.957695 6.602929 6.610945 42 H 4.911493 6.233858 2.330743 3.303499 4.068048 43 H 3.880585 6.730214 3.885989 2.530415 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007677 6.935780 6.024826 0.000000 10 N 15.554763 14.363869 13.521818 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014113 15.524615 12 C 1.321034 2.207841 1.346899 6.787521 14.301519 13 C 3.595904 2.433411 1.441892 4.662662 12.099456 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510355 3.316381 2.958694 4.655158 12.075973 16 C 4.499800 3.863969 3.574008 5.584643 12.925239 17 C 5.218977 4.490666 4.566156 6.621973 13.711646 18 C 5.917870 4.711584 5.055306 6.866665 13.694314 19 C 5.901840 4.252473 4.626637 6.161517 12.930527 20 C 5.222019 3.514958 3.597879 5.056841 12.136703 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738014 5.838733 4.841625 1.342862 8.902523 23 C 8.440358 7.956864 6.791081 2.305574 7.773696 24 C 8.858982 8.014888 6.987428 1.337213 6.858080 25 C 10.281724 9.325372 8.352163 2.437193 5.387104 26 C 11.267720 10.484595 9.431090 3.716162 4.831590 27 C 12.588504 11.709339 10.700468 4.858431 3.508419 28 C 13.005016 11.900450 11.007396 5.060196 2.592690 29 C 12.168101 10.898856 10.104904 4.217128 3.509881 30 C 10.799342 9.576502 8.753927 2.832255 4.831356 31 C 14.409348 13.252995 12.390160 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572155 13.985482 34 H 4.316497 4.223878 3.700485 5.788919 13.148764 35 H 6.750224 5.609116 6.064391 7.794342 14.370692 36 H 6.286600 4.767125 4.184226 2.555250 9.730788 37 H 9.152134 8.850782 7.633196 3.342231 7.710915 38 H 11.107375 10.538917 9.400763 4.075531 5.629971 39 H 13.379715 12.609957 11.553312 5.821202 3.491284 40 H 12.672739 11.249906 10.561343 4.855795 3.492933 41 H 10.215307 8.838136 8.121307 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768009 11.974267 43 H 3.976661 3.231293 2.076978 4.542167 11.801074 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198951 3.791062 2.563538 1.563796 0.000000 16 C 4.365918 3.996516 3.598221 2.565561 1.398677 17 C 4.873997 5.004513 4.741060 3.835808 2.398102 18 C 5.270301 5.757652 5.120947 4.365376 2.801596 19 C 5.105962 5.599886 4.452515 3.869121 2.433917 20 C 4.557794 4.674558 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432383 22 C 6.832788 5.511579 3.558633 2.568484 3.623121 23 C 8.806754 7.150860 5.608722 4.726772 5.850218 24 C 9.018012 7.588892 5.663282 4.791092 5.769576 25 C 10.383191 9.013994 6.984049 6.162054 7.047047 26 C 11.483532 9.973576 8.098735 7.293734 8.254261 27 C 12.751978 11.297879 9.336183 8.555077 9.452116 28 C 13.025018 11.745181 9.600067 8.841483 9.607153 29 C 12.072591 10.949565 8.686550 7.940475 8.598340 30 C 10.728846 9.580179 7.345177 6.566668 7.266915 31 C 14.399535 13.153276 10.973177 10.236596 10.961733 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186243 34 H 4.510350 3.770168 3.836836 2.794748 2.180994 35 H 6.058939 6.715663 6.196102 5.450860 3.887393 36 H 5.965135 5.257545 2.898516 2.195695 2.671529 37 H 9.627619 7.863177 6.518309 5.672257 6.813108 38 H 11.450039 9.802975 8.139285 7.338525 8.390995 39 H 13.614231 12.077103 10.213812 9.440719 10.382369 40 H 12.469286 11.495557 9.142886 8.436455 8.971721 41 H 10.032989 9.047066 6.716731 5.959262 6.533969 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681614 4.983574 4.278511 3.001582 22 C 4.499933 5.668787 6.090606 5.496087 4.297566 23 C 6.443791 7.635996 8.236330 7.802408 6.666595 24 C 6.554001 7.637325 8.006611 7.404616 6.311729 25 C 7.861133 8.855502 9.106023 8.442840 7.428728 26 C 8.979292 10.010543 10.355342 9.762091 8.738484 27 C 10.206608 11.175022 11.429618 10.791969 9.825511 28 C 10.447761 11.314694 11.399079 10.667043 9.783487 29 C 9.510881 10.313176 10.282499 9.478838 8.638436 30 C 8.184695 9.044018 9.080689 8.295742 7.386437 31 C 11.808072 12.627170 12.650835 11.898889 11.068178 32 H 5.022140 5.272512 5.522898 5.428708 5.117093 33 H 4.326489 5.477621 6.377169 6.269671 5.258946 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857255 4.848333 3.905028 2.692916 37 H 7.302588 8.501465 9.180707 8.817292 7.695648 38 H 9.020690 10.120586 10.603195 10.099134 9.031836 39 H 11.085697 12.078595 12.394048 11.799299 10.821076 40 H 9.929211 10.633741 10.463083 9.594562 8.846514 41 H 7.523090 8.313478 8.235880 7.376946 6.508097 42 H 4.065660 5.020355 5.102612 4.185223 2.931016 43 H 4.462674 5.698481 6.162558 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624665 5.695298 4.224309 32 H 6.611446 7.815415 9.847624 10.014189 11.360383 33 H 4.654045 5.271174 6.595627 7.207316 8.651501 34 H 3.879034 4.603666 6.250462 6.590826 7.961123 35 H 6.020371 7.086608 9.181396 8.919317 9.958140 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241120 2.944458 38 H 6.206897 4.845771 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481719 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884268 6.082662 5.894697 7.090493 43 H 2.764274 3.470890 5.186826 5.365388 6.680044 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492291 13.744739 13.969750 12.973695 11.643789 33 H 9.496661 10.848658 11.411924 10.726926 9.359055 34 H 8.963647 10.245821 10.627436 9.804452 8.458995 35 H 11.203624 12.232574 12.149276 11.015988 9.868420 36 H 6.254930 7.328237 7.317987 6.226441 4.926354 37 H 2.887013 4.220742 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291641 9.443212 9.555963 8.539671 7.252183 43 H 7.685568 8.936904 9.298518 8.492767 7.167840 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830306 4.165822 0.000000 34 H 12.014274 5.238744 3.876449 0.000000 35 H 13.358001 6.163868 7.358643 4.263467 0.000000 36 H 8.635855 6.801139 5.435130 4.512535 5.832783 37 H 6.601864 10.683922 7.201687 6.999942 10.110654 38 H 4.578029 12.488244 9.222491 8.875681 11.479612 39 H 2.673873 14.626054 11.561750 11.056349 13.198313 40 H 2.675617 13.320583 11.359757 10.323190 11.138693 41 H 4.594959 10.902188 8.938111 7.912108 9.009881 42 H 10.879792 4.589836 3.830850 4.538326 6.140694 43 H 10.673383 5.132858 2.757832 4.520975 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610161 2.214332 0.000000 39 H 8.328858 4.661461 2.450467 0.000000 40 H 6.550770 6.335725 4.962030 4.307555 0.000000 41 H 4.118736 4.806703 4.304431 4.960358 2.477848 42 H 2.674341 7.055740 8.462779 10.374450 8.879949 43 H 3.312452 6.014267 7.645576 9.756603 9.027435 41 42 43 41 H 0.000000 42 H 6.517006 0.000000 43 H 6.661106 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048845862 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 4.22D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2099 1786. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2997 857. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000448 -0.000000049 -0.000000107 2 9 -0.000001386 0.000000993 0.000000603 3 9 0.000000226 -0.000000125 -0.000000061 4 8 -0.000000947 -0.000000087 -0.000000209 5 1 -0.000001001 0.000000218 0.000000006 6 7 -0.000001741 -0.000000609 -0.000000834 7 7 -0.000000902 -0.000000563 -0.000000659 8 7 -0.000000967 -0.000000581 -0.000000670 9 7 0.000000492 -0.000000003 0.000000055 10 7 0.000002670 0.000000194 0.000000631 11 6 -0.000001390 -0.000000589 -0.000000742 12 6 -0.000001422 -0.000000595 -0.000000741 13 6 -0.000000543 -0.000000560 -0.000000533 14 6 -0.000000524 -0.000000064 -0.000000235 15 6 -0.000000511 0.000000131 0.000000107 16 6 -0.000000955 0.000000482 0.000000224 17 6 -0.000000988 0.000000744 0.000000440 18 6 -0.000000562 0.000000759 0.000000545 19 6 -0.000000169 0.000000396 0.000000369 20 6 -0.000000174 0.000000241 0.000000091 21 6 -0.000000033 -0.000000086 -0.000000101 22 6 0.000000025 -0.000000049 -0.000000001 23 6 0.000000015 0.000000005 -0.000000041 24 6 0.000000467 -0.000000010 0.000000139 25 6 0.000000943 0.000000057 0.000000195 26 6 0.000000946 0.000000049 0.000000184 27 6 0.000001380 0.000000081 0.000000323 28 6 0.000001846 0.000000110 0.000000415 29 6 0.000001845 0.000000138 0.000000427 30 6 0.000001405 0.000000066 0.000000310 31 6 0.000002286 0.000000168 0.000000552 32 1 -0.000001490 -0.000000608 -0.000000777 33 1 -0.000001563 -0.000000588 -0.000000773 34 1 -0.000001287 0.000000472 0.000000188 35 1 -0.000000609 0.000000966 0.000000725 36 1 0.000000303 -0.000000086 -0.000000022 37 1 -0.000000118 0.000000001 -0.000000020 38 1 0.000000599 0.000000015 0.000000126 39 1 0.000001385 0.000000083 0.000000312 40 1 0.000002196 0.000000152 0.000000515 41 1 0.000001399 0.000000090 0.000000322 42 1 -0.000000179 -0.000000618 -0.000000560 43 1 -0.000000520 -0.000000740 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002670 RMS 0.000000755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000013 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 75 DE= 1.05D-11 DEPred=-1.56D-12 R=-6.71D+00 Trust test=-6.71D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00339 0.00498 0.00642 0.01002 Eigenvalues --- 0.01142 0.01485 0.01528 0.01701 0.01787 Eigenvalues --- 0.01814 0.01834 0.01883 0.02053 0.02065 Eigenvalues --- 0.02090 0.02108 0.02129 0.02133 0.02170 Eigenvalues --- 0.02174 0.02182 0.02201 0.02215 0.02228 Eigenvalues --- 0.02308 0.02404 0.02416 0.02472 0.02503 Eigenvalues --- 0.02520 0.04112 0.04698 0.04864 0.05212 Eigenvalues --- 0.05483 0.06277 0.06658 0.07161 0.07361 Eigenvalues --- 0.07484 0.08462 0.09357 0.11453 0.12702 Eigenvalues --- 0.14753 0.15654 0.15823 0.15913 0.15983 Eigenvalues --- 0.15997 0.16006 0.16010 0.16034 0.16091 Eigenvalues --- 0.16185 0.16368 0.18694 0.20940 0.22013 Eigenvalues --- 0.22496 0.22966 0.23078 0.23501 0.23778 Eigenvalues --- 0.23920 0.24189 0.24256 0.24729 0.25023 Eigenvalues --- 0.25148 0.25278 0.25488 0.25801 0.26276 Eigenvalues --- 0.27452 0.28440 0.31593 0.33418 0.34354 Eigenvalues --- 0.34379 0.34762 0.34993 0.35237 0.35324 Eigenvalues --- 0.35357 0.35398 0.35442 0.35580 0.35788 Eigenvalues --- 0.35847 0.36000 0.36274 0.36753 0.39833 Eigenvalues --- 0.39958 0.40530 0.41270 0.41756 0.42393 Eigenvalues --- 0.42966 0.43768 0.44854 0.45548 0.45756 Eigenvalues --- 0.46545 0.46559 0.46805 0.47339 0.48594 Eigenvalues --- 0.49245 0.50306 0.51447 0.51813 0.52186 Eigenvalues --- 0.53355 0.54101 0.54257 0.55701 0.57379 Eigenvalues --- 0.59763 0.66186 1.26441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.98899696D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28339 0.71661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34947 -0.00000 -0.00000 0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 -0.00000 0.00000 -0.00000 3.18045 R3 2.54885 0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 -0.00000 0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 -0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 0.00000 -0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 -0.00000 0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 0.00000 -0.00000 2.05561 R20 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 -0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 -0.00000 0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 -0.00000 0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 0.00000 0.00000 -0.00000 0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 -0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 0.00000 -0.00000 0.00000 2.65810 R34 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R35 2.78023 -0.00000 0.00000 -0.00000 0.00000 2.78023 R36 2.64893 0.00000 -0.00000 0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 0.00000 -0.00000 0.00000 2.65045 R38 2.61953 0.00000 -0.00000 0.00000 0.00000 2.61953 R39 2.04925 -0.00000 -0.00000 0.00000 -0.00000 2.04925 R40 2.64870 0.00000 -0.00000 0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 -0.00000 0.00000 -0.00000 2.04909 R42 2.65034 0.00000 -0.00000 0.00000 -0.00000 2.65034 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 -0.00000 0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R46 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 0.00000 0.00000 -0.00000 0.00000 1.55400 A2 1.90748 -0.00000 -0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 0.00000 -0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 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0.00000 2.10963 A60 2.06867 -0.00000 -0.00000 -0.00000 -0.00000 2.06866 A61 2.08931 -0.00000 0.00000 0.00000 0.00000 2.08931 A62 2.09885 0.00000 -0.00000 0.00000 -0.00000 2.09885 A63 2.09503 -0.00000 0.00000 -0.00000 0.00000 2.09503 A64 2.09720 -0.00000 -0.00000 -0.00000 -0.00000 2.09720 A65 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A66 2.09358 -0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A68 2.09447 -0.00000 -0.00000 -0.00000 -0.00000 2.09447 A69 2.10037 0.00000 -0.00000 0.00000 -0.00000 2.10037 A70 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 0.00000 -0.00000 0.00000 0.00000 2.07967 A72 2.09744 -0.00000 -0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 0.00000 -0.00000 0.00000 -0.00000 3.14192 A74 3.14131 0.00000 0.00000 -0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 0.00000 0.00000 3.08055 D3 0.00182 -0.00000 0.00000 -0.00000 0.00000 0.00182 D4 3.13672 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0.00000 0.00000 -3.12981 D41 2.00260 0.00000 0.00000 0.00000 0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 0.00000 0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 0.00000 0.00000 -2.18309 D44 1.01229 0.00000 0.00000 0.00000 0.00000 1.01229 D45 0.11203 -0.00000 -0.00000 -0.00000 -0.00000 0.11203 D46 -3.02588 -0.00000 -0.00000 -0.00000 -0.00000 -3.02588 D47 -1.93161 -0.00000 -0.00000 -0.00000 -0.00000 -1.93161 D48 1.21367 -0.00000 -0.00000 -0.00000 -0.00000 1.21367 D49 2.25254 -0.00000 -0.00000 -0.00000 -0.00000 2.25254 D50 -0.88536 -0.00000 -0.00000 -0.00000 -0.00000 -0.88537 D51 -3.11150 -0.00000 -0.00000 -0.00000 -0.00000 -3.11150 D52 -0.02701 -0.00000 -0.00000 -0.00000 -0.00000 -0.02702 D53 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D54 3.06296 0.00000 0.00000 -0.00000 0.00000 3.06296 D55 0.05263 0.00000 0.00000 0.00000 0.00000 0.05263 D56 -3.12650 0.00000 0.00000 0.00000 0.00000 -3.12650 D57 -3.03616 -0.00000 0.00000 0.00000 0.00000 -3.03616 D58 0.06789 0.00000 0.00000 0.00000 0.00000 0.06789 D59 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 -0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 -0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12301 -0.00000 0.00000 0.00000 0.00000 -3.12300 D73 -3.06783 -0.00000 0.00000 -0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 0.00000 -0.00000 0.00354 D76 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D77 -3.13072 0.00000 -0.00000 0.00000 -0.00000 -3.13072 D78 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D79 -3.08414 -0.00000 -0.00003 0.00000 -0.00003 -3.08417 D80 0.05775 -0.00000 -0.00003 0.00000 -0.00003 0.05772 D81 0.06796 -0.00000 -0.00003 0.00000 -0.00003 0.06793 D82 -3.07333 -0.00000 -0.00003 0.00000 -0.00003 -3.07336 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00763 -0.00000 -0.00000 0.00000 -0.00000 0.00762 D85 0.00241 0.00000 -0.00000 0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 -0.00000 0.00000 -0.00000 -3.13427 D87 3.13911 0.00000 -0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D93 3.13598 -0.00000 0.00000 -0.00000 0.00000 3.13598 D94 -0.00409 0.00000 0.00000 -0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 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 0.000019 0.000004 NO Predicted change in Energy=-4.949476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190269 5.354458 7.722089 2 9 0 -0.344004 7.429795 1.434599 3 9 0 2.934384 10.161150 4.812045 4 8 0 2.704689 5.928748 5.037164 5 1 0 1.758400 5.737548 4.980419 6 7 0 5.193133 6.071985 1.651753 7 7 0 4.919353 8.139125 2.531012 8 7 0 4.746130 7.191221 3.480004 9 7 0 1.870564 7.727012 8.747128 10 7 0 -0.083964 9.144910 15.957701 11 6 0 5.185175 7.417335 1.457170 12 6 0 4.908814 5.969093 2.937719 13 6 0 4.398251 7.547532 4.833176 14 6 0 2.893234 7.321127 5.129240 15 6 0 2.002714 8.103250 4.109085 16 6 0 1.188290 7.402128 3.213853 17 6 0 0.434971 8.117602 2.294458 18 6 0 0.419863 9.513690 2.277643 19 6 0 1.253702 10.206752 3.140471 20 6 0 2.035009 9.495765 4.012566 21 6 0 2.540022 7.843624 6.467130 22 6 0 2.190736 7.122122 7.591760 23 6 0 1.766261 5.502504 9.344085 24 6 0 1.638427 6.849374 9.728965 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088887 6.426557 12.139423 27 6 0 0.740213 6.891740 13.397825 28 6 0 0.569744 8.267098 13.607350 29 6 0 0.752291 9.169068 12.548983 30 6 0 1.100369 8.693409 11.295567 31 6 0 0.209356 8.751034 14.903699 32 1 0 5.387092 7.879743 0.500213 33 1 0 4.812947 5.058634 3.511156 34 1 0 1.162585 6.319536 3.176733 35 1 0 -0.287892 10.011847 1.614651 36 1 0 2.549577 8.921497 6.592727 37 1 0 1.620463 4.619413 9.951615 38 1 0 1.220991 5.359271 12.000101 39 1 0 0.600896 6.196382 14.218098 40 1 0 0.620262 10.232783 12.714065 41 1 0 1.242750 9.382994 10.471277 42 1 0 4.653377 8.595535 4.974126 43 1 0 4.975029 6.932528 5.528057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089577 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801790 4.456079 4.580343 0.967078 0.000000 6 N 6.810361 5.705321 5.640095 4.204031 4.794711 7 N 6.492269 5.422932 3.637554 4.008903 4.664632 8 N 5.282179 5.490907 3.725217 2.861130 3.645674 9 N 2.604213 7.646289 4.747802 4.206347 4.261296 10 N 9.346922 14.626337 11.591757 11.720854 11.640668 11 C 7.243903 5.529238 4.883622 4.602722 5.194011 12 C 5.537009 5.655539 4.998482 3.044251 3.761828 13 C 4.246243 5.835510 2.995723 2.351643 3.204144 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543659 3.621257 2.365822 2.466284 2.532875 16 C 5.051842 2.348283 3.635280 2.791913 2.493312 17 C 6.338392 1.348791 4.094069 4.179131 3.824984 18 C 7.076408 2.374202 3.628390 5.068254 4.832797 19 C 6.738927 3.629622 2.370850 4.899400 4.859414 20 C 5.561933 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815086 2.875023 2.395552 2.693845 22 C 1.772462 6.665598 4.185155 2.866052 2.987150 23 C 1.683024 8.409973 6.603551 4.428533 4.369999 24 C 2.562588 8.547715 6.068235 4.898722 4.878447 25 C 3.992440 9.774585 7.074984 6.358556 6.314357 26 C 4.677101 10.846793 8.428731 7.300734 7.223180 27 C 6.056391 12.024301 9.445583 8.642174 8.556962 28 C 6.763569 12.235680 9.302491 9.136409 9.068377 29 C 6.318064 11.302941 8.099751 8.410646 8.370827 30 C 5.010610 10.045975 6.895935 7.027432 7.003657 31 C 8.187568 13.545056 10.547781 10.561274 10.485806 32 H 8.291698 5.824173 5.460082 5.620106 6.150500 33 H 4.969700 6.043893 5.590795 2.744185 3.456866 34 H 4.758968 2.556856 4.535584 2.447857 1.986703 35 H 8.070524 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099530 2.203553 3.376445 3.655547 37 H 2.415730 9.181337 7.671533 5.200167 5.097259 38 H 4.386446 10.879619 8.812599 7.142000 7.050379 39 H 6.740406 12.877578 10.470836 9.422693 9.321216 40 H 7.154216 11.662457 8.234210 9.044577 9.017305 41 H 4.968393 9.380529 5.957689 6.602929 6.610953 42 H 4.911495 6.233860 2.330742 3.303499 4.068048 43 H 3.880590 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007679 6.935781 6.024828 0.000000 10 N 15.554767 14.363870 13.521821 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014114 15.524617 12 C 1.321034 2.207841 1.346899 6.787524 14.301524 13 C 3.595904 2.433411 1.441892 4.662664 12.099460 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655155 12.075967 16 C 4.499801 3.863970 3.574009 5.584638 12.925230 17 C 5.218977 4.490668 4.566157 6.621967 13.711632 18 C 5.917869 4.711585 5.055306 6.866658 13.694299 19 C 5.901838 4.252472 4.626636 6.161512 12.930516 20 C 5.222017 3.514956 3.597878 5.056838 12.136696 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738016 5.838734 4.841627 1.342862 8.902522 23 C 8.440363 7.956867 6.791085 2.305574 7.773697 24 C 8.858986 8.014890 6.987432 1.337213 6.858080 25 C 10.281728 9.325375 8.352167 2.437193 5.387105 26 C 11.267731 10.484604 9.431101 3.716162 4.831590 27 C 12.588514 11.709347 10.700478 4.858431 3.508419 28 C 13.005020 11.900451 11.007400 5.060195 2.592690 29 C 12.168099 10.898850 10.104901 4.217127 3.509881 30 C 10.799339 9.576497 8.753923 2.832254 4.831356 31 C 14.409352 13.252996 12.390164 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572159 13.985489 34 H 4.316499 4.223881 3.700487 5.788915 13.148756 35 H 6.750224 5.609118 6.064392 7.794334 14.370673 36 H 6.286599 4.767124 4.184226 2.555249 9.730786 37 H 9.152139 8.850785 7.633200 3.342231 7.710918 38 H 11.107393 10.538933 9.400782 4.075533 5.629970 39 H 13.379729 12.609969 11.553326 5.821203 3.491284 40 H 12.672732 11.249896 10.561334 4.855794 3.492933 41 H 10.215298 8.838123 8.121295 2.471663 5.649576 42 H 4.206875 2.499572 2.052584 4.768011 11.974270 43 H 3.976661 3.231294 2.076979 4.542173 11.801082 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550480 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365920 3.996516 3.598222 2.565561 1.398677 17 C 4.873998 5.004513 4.741061 3.835808 2.398103 18 C 5.270301 5.757652 5.120948 4.365376 2.801596 19 C 5.105960 5.599885 4.452516 3.869121 2.433917 20 C 4.557792 4.674556 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832789 5.511581 3.558635 2.568484 3.623119 23 C 8.806757 7.150866 5.608726 4.726772 5.850215 24 C 9.018015 7.588897 5.663286 4.791092 5.769573 25 C 10.383194 9.013999 6.984053 6.162054 7.047042 26 C 11.483542 9.973589 8.098748 7.293736 8.254254 27 C 12.751987 11.297891 9.336194 8.555079 9.452109 28 C 13.025020 11.745186 9.600071 8.841483 9.607148 29 C 12.072586 10.949563 8.686546 7.940473 8.598338 30 C 10.728841 9.580176 7.345172 6.566666 7.266914 31 C 14.399537 13.153281 10.973181 10.236596 10.961727 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186241 34 H 4.510353 3.770169 3.836837 2.794748 2.180994 35 H 6.058940 6.715663 6.196103 5.450860 3.887393 36 H 5.965133 5.257544 2.898516 2.195695 2.671528 37 H 9.627623 7.863182 6.518313 5.672257 6.813105 38 H 11.450055 9.802994 8.139304 7.338529 8.390986 39 H 13.614243 12.077118 10.213828 9.440721 10.382360 40 H 12.469276 11.495550 9.142876 8.436452 8.971720 41 H 10.032978 9.047057 6.716717 5.959258 6.533971 42 H 3.746991 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550480 4.681612 4.983572 4.278510 3.001581 22 C 4.499930 5.668783 6.090602 5.496084 4.297564 23 C 6.443785 7.635988 8.236323 7.802403 6.666593 24 C 6.553995 7.637317 8.006603 7.404610 6.311726 25 C 7.861126 8.855492 9.106013 8.442832 7.428723 26 C 8.979277 10.010523 10.355322 9.762078 8.738477 27 C 10.206593 11.175002 11.429597 10.791954 9.825504 28 C 10.447753 11.314682 11.399066 10.667033 9.783481 29 C 9.510879 10.313174 10.282495 9.478834 8.638432 30 C 8.184695 9.044018 9.080688 8.295739 7.386435 31 C 11.808063 12.627157 12.650820 11.898878 11.068171 32 H 5.022141 5.272513 5.522899 5.428706 5.117091 33 H 4.326488 5.477620 6.377168 6.269670 5.258944 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848332 3.905027 2.692915 37 H 7.302583 8.501457 9.180699 8.817287 7.695646 38 H 9.020670 10.120559 10.603169 10.099117 9.031828 39 H 11.085679 12.078569 12.394022 11.799281 10.821067 40 H 9.929214 10.633745 10.463086 9.594562 8.846512 41 H 7.523097 8.313489 8.235889 7.376951 6.508098 42 H 4.065661 5.020357 5.102614 4.185224 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024017 4.730657 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220159 4.265429 2.794416 29 C 6.476243 5.552763 4.974253 3.757488 2.422286 30 C 5.109651 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748786 6.624667 5.695298 4.224309 32 H 6.611446 7.815416 9.847627 10.014191 11.360385 33 H 4.654046 5.271177 6.595634 7.207322 8.651507 34 H 3.879033 4.603662 6.250456 6.590820 7.961116 35 H 6.020369 7.086603 9.181388 8.919307 9.958127 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486786 1.081757 2.241121 2.944459 38 H 6.206901 4.845773 2.715190 2.748221 2.168154 39 H 8.157888 6.876987 5.059204 4.653513 3.405155 40 H 6.958287 6.195209 5.919934 4.625466 3.406385 41 H 4.481715 3.781777 4.074657 2.669610 2.150343 42 H 2.694568 3.884270 6.082666 5.894701 7.090497 43 H 2.764275 3.470894 5.186833 5.365395 6.680051 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492299 13.744746 13.969750 12.973689 11.643784 33 H 9.496675 10.848672 11.411930 10.726925 9.359054 34 H 8.963632 10.245806 10.627428 9.804451 8.458996 35 H 11.203600 12.232549 12.149260 11.015983 9.868418 36 H 6.254932 7.328238 7.317986 6.226437 4.926350 37 H 2.887013 4.220743 5.270106 5.310311 4.321360 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876025 3.396044 2.145502 1.084091 42 H 8.291654 9.443224 9.555966 8.539665 7.252176 43 H 7.685588 8.936922 9.298526 8.492764 7.167835 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830313 4.165823 0.000000 34 H 12.014266 5.238747 3.876449 0.000000 35 H 13.357983 6.163870 7.358642 4.263467 0.000000 36 H 8.635853 6.801137 5.435130 4.512534 5.832781 37 H 6.601867 10.683925 7.201694 6.999936 10.110645 38 H 4.578028 12.488259 9.222512 8.875661 11.479580 39 H 2.673873 14.626065 11.561768 11.056330 13.198280 40 H 2.675617 13.320572 11.359752 10.323194 11.138696 41 H 4.594959 10.902177 8.938103 7.912116 9.009892 42 H 10.879795 4.589836 3.830850 4.538328 6.140696 43 H 10.673391 5.132858 2.757832 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610165 2.214331 0.000000 39 H 8.328860 4.661462 2.450467 0.000000 40 H 6.550764 6.335729 4.962030 4.307555 0.000000 41 H 4.118729 4.806706 4.304431 4.960357 2.477848 42 H 2.674340 7.055743 8.462801 10.374467 8.879936 43 H 3.312452 6.014273 7.645606 9.756627 9.027425 41 42 43 41 H 0.000000 42 H 6.516988 0.000000 43 H 6.661090 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149176 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050096525 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 4.44D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2997 857. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000444 -0.000000045 -0.000000121 2 9 -0.000001392 0.000000994 0.000000602 3 9 0.000000217 -0.000000126 -0.000000067 4 8 -0.000000945 -0.000000064 -0.000000218 5 1 -0.000000999 0.000000218 0.000000007 6 7 -0.000001727 -0.000000618 -0.000000809 7 7 -0.000000915 -0.000000562 -0.000000653 8 7 -0.000000952 -0.000000582 -0.000000661 9 7 0.000000490 -0.000000015 0.000000086 10 7 0.000002667 0.000000194 0.000000634 11 6 -0.000001388 -0.000000589 -0.000000746 12 6 -0.000001443 -0.000000600 -0.000000755 13 6 -0.000000519 -0.000000537 -0.000000542 14 6 -0.000000521 -0.000000137 -0.000000183 15 6 -0.000000536 0.000000209 0.000000064 16 6 -0.000000963 0.000000464 0.000000226 17 6 -0.000000981 0.000000723 0.000000454 18 6 -0.000000584 0.000000731 0.000000518 19 6 -0.000000153 0.000000459 0.000000373 20 6 -0.000000155 0.000000186 0.000000132 21 6 -0.000000037 -0.000000084 -0.000000067 22 6 0.000000039 -0.000000039 -0.000000048 23 6 -0.000000006 -0.000000002 -0.000000004 24 6 0.000000476 0.000000016 0.000000090 25 6 0.000000946 0.000000041 0.000000205 26 6 0.000000953 0.000000052 0.000000200 27 6 0.000001395 0.000000085 0.000000314 28 6 0.000001839 0.000000128 0.000000420 29 6 0.000001833 0.000000123 0.000000427 30 6 0.000001388 0.000000084 0.000000322 31 6 0.000002297 0.000000159 0.000000529 32 1 -0.000001488 -0.000000606 -0.000000778 33 1 -0.000001562 -0.000000587 -0.000000780 34 1 -0.000001281 0.000000473 0.000000183 35 1 -0.000000605 0.000000974 0.000000718 36 1 0.000000306 -0.000000100 -0.000000029 37 1 -0.000000109 0.000000003 -0.000000016 38 1 0.000000606 0.000000017 0.000000120 39 1 0.000001392 0.000000083 0.000000315 40 1 0.000002186 0.000000149 0.000000511 41 1 0.000001390 0.000000087 0.000000316 42 1 -0.000000185 -0.000000620 -0.000000562 43 1 -0.000000530 -0.000000739 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000020 RMS 0.000000004 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 76 DE= -1.86D-11 DEPred=-4.95D-12 R= 3.77D+00 Trust test= 3.77D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00042 0.00331 0.00500 0.00614 0.00998 Eigenvalues --- 0.01132 0.01482 0.01527 0.01701 0.01787 Eigenvalues --- 0.01800 0.01828 0.01884 0.02052 0.02064 Eigenvalues --- 0.02083 0.02112 0.02130 0.02133 0.02170 Eigenvalues --- 0.02174 0.02183 0.02201 0.02216 0.02233 Eigenvalues --- 0.02307 0.02402 0.02417 0.02469 0.02502 Eigenvalues --- 0.02520 0.04117 0.04698 0.04865 0.05212 Eigenvalues --- 0.05481 0.06233 0.06655 0.07121 0.07361 Eigenvalues --- 0.07484 0.08463 0.09347 0.11417 0.12695 Eigenvalues --- 0.14753 0.15650 0.15801 0.15910 0.15981 Eigenvalues --- 0.15997 0.16006 0.16011 0.16034 0.16090 Eigenvalues --- 0.16189 0.16346 0.18672 0.20824 0.22011 Eigenvalues --- 0.22499 0.22954 0.23074 0.23516 0.23780 Eigenvalues --- 0.23917 0.24193 0.24260 0.24724 0.25032 Eigenvalues --- 0.25147 0.25281 0.25491 0.25803 0.26295 Eigenvalues --- 0.27445 0.28439 0.31594 0.33385 0.34338 Eigenvalues --- 0.34377 0.34761 0.34992 0.35237 0.35324 Eigenvalues --- 0.35356 0.35395 0.35442 0.35581 0.35790 Eigenvalues --- 0.35849 0.35994 0.36307 0.36772 0.39838 Eigenvalues --- 0.39930 0.40695 0.41260 0.41757 0.42394 Eigenvalues --- 0.42961 0.43759 0.44842 0.45548 0.45757 Eigenvalues --- 0.46547 0.46589 0.46800 0.47338 0.48601 Eigenvalues --- 0.49242 0.50299 0.51457 0.51887 0.52198 Eigenvalues --- 0.53352 0.54114 0.54263 0.55703 0.57365 Eigenvalues --- 0.59751 0.66173 1.26457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.83494592D-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= 4.18624007D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 -0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 -0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 -0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 -0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 -0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 -0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 -0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 -0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 -0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 -0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 -0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 -0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93388 -0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A26 1.85190 0.00000 0.00000 0.00000 0.00000 1.85190 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A34 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 -0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 -0.00000 0.00000 0.00000 0.00000 2.07150 A40 2.04603 -0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 A45 2.01183 0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 -0.00000 0.00000 0.00000 0.00000 1.96698 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A49 1.95070 0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A51 2.23415 -0.00000 0.00000 -0.00000 -0.00000 2.23415 A52 1.99519 0.00000 0.00000 0.00000 0.00000 1.99519 A53 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A54 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 A55 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A56 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08057 -0.00000 0.00000 0.00000 0.00000 2.08057 A58 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A59 2.10963 0.00000 0.00000 -0.00000 -0.00000 2.10963 A60 2.06866 -0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.09503 -0.00000 0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 -0.00000 0.00000 0.00000 0.00000 2.09744 A73 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08055 -0.00000 0.00000 -0.00000 -0.00000 3.08055 D3 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D4 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D5 -2.88444 0.00000 0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78185 -0.00000 0.00000 -0.00000 -0.00000 -0.78186 D7 1.29855 0.00000 0.00000 -0.00000 -0.00000 1.29855 D8 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D9 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D10 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D11 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D12 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D13 -3.11439 -0.00000 0.00000 -0.00000 -0.00000 -3.11439 D14 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D15 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D17 -3.13795 0.00000 0.00000 -0.00000 -0.00000 -3.13795 D18 3.11282 0.00000 0.00000 0.00000 0.00000 3.11282 D19 -0.03058 -0.00000 0.00000 0.00000 0.00000 -0.03058 D20 1.78150 0.00000 0.00000 -0.00000 -0.00000 1.78150 D21 -0.33489 0.00000 0.00000 0.00000 0.00000 -0.33489 D22 -2.41204 0.00000 0.00000 0.00000 0.00000 -2.41204 D23 -1.32248 0.00000 0.00000 -0.00000 -0.00000 -1.32248 D24 2.84432 0.00000 0.00000 -0.00000 -0.00000 2.84432 D25 0.76717 0.00000 0.00000 -0.00000 -0.00000 0.76717 D26 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D27 -3.07963 0.00000 0.00000 0.00000 0.00000 -3.07963 D28 -0.00883 -0.00000 0.00000 -0.00000 -0.00000 -0.00883 D29 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 1.14124 -0.00000 0.00000 -0.00000 -0.00000 1.14124 D31 -0.97579 -0.00000 0.00000 -0.00000 -0.00000 -0.97579 D32 -3.02513 -0.00000 0.00000 -0.00000 -0.00000 -3.02514 D33 -3.05036 -0.00000 0.00000 -0.00000 -0.00000 -3.05036 D34 1.11580 -0.00000 0.00000 -0.00000 -0.00000 1.11579 D35 -0.93354 -0.00000 0.00000 -0.00000 -0.00000 -0.93355 D36 -0.96168 0.00000 0.00000 -0.00000 -0.00000 -0.96168 D37 -3.07872 -0.00000 0.00000 -0.00000 -0.00000 -3.07872 D38 1.15513 0.00000 0.00000 -0.00000 -0.00000 1.15513 D39 -0.04201 0.00000 0.00000 -0.00000 -0.00000 -0.04201 D40 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D41 2.00260 0.00000 0.00000 -0.00000 -0.00000 2.00260 D42 -1.08520 0.00000 0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 -0.00000 0.00000 -0.00000 -0.00000 -2.18309 D44 1.01229 -0.00000 0.00000 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D63 -3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 -0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 0.00000 0.00000 -0.03856 D71 0.07740 0.00000 0.00000 -0.00000 -0.00000 0.07740 D72 -3.12300 -0.00000 0.00000 -0.00000 -0.00000 -3.12301 D73 -3.06783 0.00000 0.00000 -0.00000 -0.00000 -3.06783 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13072 -0.00000 0.00000 0.00000 0.00000 -3.13072 D78 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D79 -3.08417 0.00000 0.00000 0.00003 0.00003 -3.08414 D80 0.05772 0.00000 0.00000 0.00003 0.00003 0.05775 D81 0.06793 0.00000 0.00000 0.00003 0.00003 0.06796 D82 -3.07336 0.00000 0.00000 0.00003 0.00003 -3.07334 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13598 0.00000 0.00000 -0.00000 -0.00000 3.13598 D94 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.303819D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190257 5.354459 7.722087 2 9 0 -0.343997 7.429807 1.434587 3 9 0 2.934387 10.161151 4.812047 4 8 0 2.704679 5.928749 5.037162 5 1 0 1.758389 5.737553 4.980416 6 7 0 5.193133 6.071976 1.651760 7 7 0 4.919356 8.139118 2.531016 8 7 0 4.746128 7.191215 3.480008 9 7 0 1.870559 7.727013 8.747128 10 7 0 -0.083955 9.144905 15.957706 11 6 0 5.185179 7.417326 1.457176 12 6 0 4.908811 5.969086 2.937724 13 6 0 4.398247 7.547527 4.833179 14 6 0 2.893228 7.321127 5.129239 15 6 0 2.002714 8.103254 4.109082 16 6 0 1.188291 7.402135 3.213847 17 6 0 0.434977 8.117612 2.294449 18 6 0 0.419874 9.513700 2.277634 19 6 0 1.253711 10.206758 3.140466 20 6 0 2.035013 9.495769 4.012564 21 6 0 2.540015 7.843625 6.467129 22 6 0 2.190728 7.122124 7.591759 23 6 0 1.766253 5.502505 9.344084 24 6 0 1.638423 6.849376 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088917 6.426559 12.139430 27 6 0 0.740246 6.891741 13.397833 28 6 0 0.569748 8.267096 13.607353 29 6 0 0.752265 9.169064 12.548980 30 6 0 1.100341 8.693407 11.295562 31 6 0 0.209363 8.751030 14.903704 32 1 0 5.387101 7.879733 0.500218 33 1 0 4.812939 5.058628 3.511162 34 1 0 1.162583 6.319542 3.176726 35 1 0 -0.287877 10.011859 1.614640 36 1 0 2.549572 8.921498 6.592726 37 1 0 1.620452 4.619415 9.951613 38 1 0 1.221045 5.359275 12.000112 39 1 0 0.600952 6.196384 14.218112 40 1 0 0.620215 10.232778 12.714058 41 1 0 1.242699 9.382991 10.471267 42 1 0 4.653375 8.595530 4.974129 43 1 0 4.975021 6.932522 5.528062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089581 0.000000 3 F 5.668011 5.441992 0.000000 4 O 2.793432 4.952387 4.244605 0.000000 5 H 2.801791 4.456080 4.580343 0.967079 0.000000 6 N 6.810357 5.705320 5.640098 4.204030 4.794711 7 N 6.492267 5.422929 3.637558 4.008902 4.664632 8 N 5.282176 5.490905 3.725219 2.861129 3.645674 9 N 2.604214 7.646296 4.747802 4.206347 4.261297 10 N 9.346922 14.626352 11.591759 11.720854 11.640670 11 C 7.243900 5.529236 4.883626 4.602721 5.194011 12 C 5.537005 5.655538 4.998484 3.044250 3.761828 13 C 4.246240 5.835509 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543661 3.621257 2.365822 2.466284 2.532876 16 C 5.051845 2.348284 3.635280 2.791913 2.493313 17 C 6.338396 1.348791 4.094069 4.179131 3.824986 18 C 7.076412 2.374202 3.628390 5.068254 4.832798 19 C 6.738930 3.629622 2.370850 4.899400 4.859415 20 C 5.561934 4.071100 1.375056 3.771191 3.890688 21 C 2.809484 5.815088 2.875022 2.395552 2.693845 22 C 1.772463 6.665603 4.185154 2.866051 2.987150 23 C 1.683024 8.409981 6.603551 4.428533 4.370001 24 C 2.562588 8.547724 6.068234 4.898721 4.878449 25 C 3.992440 9.774596 7.074984 6.358555 6.314359 26 C 4.677100 10.846816 8.428730 7.300733 7.223185 27 C 6.056390 12.024323 9.445583 8.642174 8.556967 28 C 6.763568 12.235694 9.302493 9.136408 9.068379 29 C 6.318064 11.302943 8.099755 8.410646 8.370826 30 C 5.010610 10.045975 6.895938 7.027432 7.003654 31 C 8.187567 13.545071 10.547783 10.561274 10.485808 32 H 8.291695 5.824170 5.460086 5.620105 6.150500 33 H 4.969695 6.043893 5.590797 2.744185 3.456866 34 H 4.758971 2.556857 4.535584 2.447857 1.986704 35 H 8.070529 2.588930 4.541881 6.110715 5.812516 36 H 3.758767 6.099531 2.203552 3.376445 3.655547 37 H 2.415731 9.181345 7.671533 5.200167 5.097260 38 H 4.386444 10.879650 8.812595 7.141998 7.050388 39 H 6.740405 12.877607 10.470834 9.422692 9.321224 40 H 7.154215 11.662453 8.234215 9.044577 9.017300 41 H 4.968393 9.380518 5.957694 6.602929 6.610946 42 H 4.911493 6.233858 2.330743 3.303499 4.068048 43 H 3.880585 6.730214 3.885989 2.530415 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007677 6.935780 6.024826 0.000000 10 N 15.554763 14.363869 13.521818 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014113 15.524615 12 C 1.321034 2.207841 1.346899 6.787521 14.301519 13 C 3.595904 2.433411 1.441892 4.662662 12.099457 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510354 3.316381 2.958694 4.655158 12.075973 16 C 4.499800 3.863969 3.574008 5.584643 12.925239 17 C 5.218977 4.490666 4.566156 6.621973 13.711645 18 C 5.917870 4.711584 5.055306 6.866665 13.694313 19 C 5.901840 4.252472 4.626637 6.161517 12.930527 20 C 5.222019 3.514957 3.597879 5.056841 12.136703 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738014 5.838733 4.841625 1.342862 8.902523 23 C 8.440359 7.956864 6.791081 2.305574 7.773696 24 C 8.858982 8.014888 6.987428 1.337213 6.858080 25 C 10.281724 9.325372 8.352164 2.437193 5.387104 26 C 11.267721 10.484595 9.431091 3.716162 4.831590 27 C 12.588505 11.709340 10.700469 4.858431 3.508419 28 C 13.005016 11.900450 11.007396 5.060196 2.592690 29 C 12.168101 10.898855 10.104904 4.217128 3.509881 30 C 10.799341 9.576502 8.753926 2.832255 4.831356 31 C 14.409348 13.252995 12.390160 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572155 13.985482 34 H 4.316497 4.223878 3.700485 5.788919 13.148764 35 H 6.750224 5.609116 6.064391 7.794341 14.370691 36 H 6.286600 4.767125 4.184226 2.555250 9.730788 37 H 9.152134 8.850782 7.633196 3.342231 7.710915 38 H 11.107377 10.538919 9.400765 4.075531 5.629971 39 H 13.379716 12.609958 11.553313 5.821202 3.491284 40 H 12.672738 11.249905 10.561342 4.855795 3.492933 41 H 10.215306 8.838135 8.121306 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768009 11.974267 43 H 3.976661 3.231293 2.076978 4.542168 11.801074 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198951 3.791062 2.563538 1.563796 0.000000 16 C 4.365918 3.996516 3.598221 2.565561 1.398677 17 C 4.873997 5.004513 4.741060 3.835808 2.398103 18 C 5.270301 5.757652 5.120947 4.365376 2.801596 19 C 5.105961 5.599886 4.452515 3.869121 2.433917 20 C 4.557794 4.674557 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432383 22 C 6.832788 5.511579 3.558633 2.568484 3.623121 23 C 8.806754 7.150860 5.608723 4.726772 5.850218 24 C 9.018012 7.588893 5.663282 4.791092 5.769576 25 C 10.383191 9.013994 6.984049 6.162054 7.047047 26 C 11.483533 9.973577 8.098736 7.293735 8.254261 27 C 12.751979 11.297880 9.336184 8.555078 9.452116 28 C 13.025018 11.745181 9.600068 8.841483 9.607153 29 C 12.072590 10.949564 8.686550 7.940475 8.598340 30 C 10.728846 9.580178 7.345176 6.566668 7.266915 31 C 14.399535 13.153276 10.973177 10.236596 10.961732 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510351 3.770168 3.836836 2.794748 2.180994 35 H 6.058939 6.715663 6.196102 5.450860 3.887393 36 H 5.965135 5.257545 2.898516 2.195695 2.671529 37 H 9.627619 7.863177 6.518309 5.672257 6.813107 38 H 11.450041 9.802977 8.139286 7.338525 8.390994 39 H 13.614232 12.077104 10.213814 9.440719 10.382369 40 H 12.469284 11.495556 9.142885 8.436455 8.971721 41 H 10.032987 9.047065 6.716729 5.959261 6.533969 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681614 4.983574 4.278511 3.001582 22 C 4.499933 5.668787 6.090606 5.496087 4.297566 23 C 6.443790 7.635995 8.236329 7.802407 6.666595 24 C 6.554001 7.637325 8.006610 7.404616 6.311729 25 C 7.861133 8.855502 9.106023 8.442839 7.428728 26 C 8.979290 10.010541 10.355340 9.762090 8.738484 27 C 10.206607 11.175020 11.429616 10.791967 9.825511 28 C 10.447761 11.314694 11.399079 10.667043 9.783486 29 C 9.510881 10.313177 10.282499 9.478839 8.638436 30 C 8.184695 9.044019 9.080690 8.295742 7.386437 31 C 11.808072 12.627170 12.650834 11.898889 11.068177 32 H 5.022140 5.272512 5.522898 5.428708 5.117093 33 H 4.326488 5.477620 6.377169 6.269671 5.258945 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857255 4.848333 3.905028 2.692916 37 H 7.302588 8.501464 9.180706 8.817291 7.695648 38 H 9.020688 10.120584 10.603192 10.099133 9.031835 39 H 11.085696 12.078592 12.394046 11.799298 10.821076 40 H 9.929212 10.633742 10.463084 9.594563 8.846515 41 H 7.523091 8.313480 8.235882 7.376948 6.508097 42 H 4.065660 5.020355 5.102612 4.185223 2.931016 43 H 4.462674 5.698481 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815415 9.847624 10.014189 11.360383 33 H 4.654046 5.271174 6.595628 7.207317 8.651501 34 H 3.879034 4.603665 6.250462 6.590826 7.961123 35 H 6.020371 7.086608 9.181396 8.919317 9.958139 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944458 38 H 6.206898 4.845771 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481719 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884268 6.082662 5.894697 7.090493 43 H 2.764274 3.470890 5.186826 5.365388 6.680044 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492291 13.744739 13.969750 12.973694 11.643789 33 H 9.496662 10.848659 11.411924 10.726925 9.359054 34 H 8.963646 10.245820 10.627436 9.804452 8.458996 35 H 11.203622 12.232572 12.149275 11.015988 9.868421 36 H 6.254931 7.328237 7.317987 6.226441 4.926354 37 H 2.887013 4.220742 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291642 9.443213 9.555963 8.539670 7.252182 43 H 7.685570 8.936906 9.298519 8.492766 7.167839 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830306 4.165823 0.000000 34 H 12.014274 5.238744 3.876449 0.000000 35 H 13.358000 6.163868 7.358643 4.263467 0.000000 36 H 8.635855 6.801139 5.435130 4.512535 5.832782 37 H 6.601865 10.683922 7.201687 6.999941 10.110653 38 H 4.578029 12.488246 9.222493 8.875679 11.479609 39 H 2.673873 14.626055 11.561752 11.056347 13.198310 40 H 2.675617 13.320581 11.359756 10.323191 11.138695 41 H 4.594959 10.902187 8.938110 7.912109 9.009883 42 H 10.879792 4.589836 3.830850 4.538326 6.140694 43 H 10.673384 5.132858 2.757832 4.520975 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610162 2.214332 0.000000 39 H 8.328858 4.661461 2.450467 0.000000 40 H 6.550769 6.335725 4.962030 4.307555 0.000000 41 H 4.118735 4.806703 4.304431 4.960358 2.477848 42 H 2.674341 7.055740 8.462782 10.374452 8.879947 43 H 3.312452 6.014267 7.645579 9.756605 9.027434 41 42 43 41 H 0.000000 42 H 6.517004 0.000000 43 H 6.661104 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049065486 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 4.33D-15 for 2142. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2719 2489. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1713 222. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000448 -0.000000052 -0.000000106 2 9 -0.000001385 0.000000998 0.000000608 3 9 0.000000237 -0.000000112 -0.000000052 4 8 -0.000000936 -0.000000070 -0.000000209 5 1 -0.000001012 0.000000211 0.000000006 6 7 -0.000001735 -0.000000600 -0.000000845 7 7 -0.000000906 -0.000000586 -0.000000650 8 7 -0.000000969 -0.000000568 -0.000000651 9 7 0.000000492 0.000000002 0.000000052 10 7 0.000002670 0.000000192 0.000000625 11 6 -0.000001387 -0.000000600 -0.000000751 12 6 -0.000001426 -0.000000577 -0.000000746 13 6 -0.000000539 -0.000000556 -0.000000545 14 6 -0.000000511 -0.000000070 -0.000000227 15 6 -0.000000526 0.000000128 0.000000094 16 6 -0.000000952 0.000000479 0.000000232 17 6 -0.000000981 0.000000748 0.000000441 18 6 -0.000000569 0.000000752 0.000000544 19 6 -0.000000187 0.000000418 0.000000344 20 6 -0.000000176 0.000000211 0.000000098 21 6 -0.000000033 -0.000000089 -0.000000102 22 6 0.000000023 -0.000000049 0.000000007 23 6 0.000000012 -0.000000009 -0.000000035 24 6 0.000000475 -0.000000005 0.000000122 25 6 0.000000942 0.000000062 0.000000198 26 6 0.000000942 0.000000044 0.000000199 27 6 0.000001380 0.000000086 0.000000323 28 6 0.000001842 0.000000109 0.000000426 29 6 0.000001847 0.000000131 0.000000427 30 6 0.000001407 0.000000076 0.000000307 31 6 0.000002289 0.000000166 0.000000551 32 1 -0.000001490 -0.000000610 -0.000000774 33 1 -0.000001564 -0.000000596 -0.000000771 34 1 -0.000001286 0.000000477 0.000000184 35 1 -0.000000601 0.000000966 0.000000729 36 1 0.000000304 -0.000000088 -0.000000025 37 1 -0.000000117 0.000000001 -0.000000018 38 1 0.000000602 0.000000013 0.000000123 39 1 0.000001387 0.000000083 0.000000310 40 1 0.000002192 0.000000157 0.000000514 41 1 0.000001395 0.000000088 0.000000320 42 1 -0.000000181 -0.000000620 -0.000000558 43 1 -0.000000521 -0.000000742 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002670 RMS 0.000000755 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 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 77 Trust test= 0.00D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00337 0.00499 0.00641 0.00999 Eigenvalues --- 0.01141 0.01484 0.01528 0.01701 0.01787 Eigenvalues --- 0.01813 0.01833 0.01882 0.02053 0.02065 Eigenvalues --- 0.02088 0.02110 0.02129 0.02133 0.02170 Eigenvalues --- 0.02174 0.02182 0.02201 0.02215 0.02229 Eigenvalues --- 0.02308 0.02405 0.02416 0.02471 0.02503 Eigenvalues --- 0.02520 0.04113 0.04702 0.04867 0.05227 Eigenvalues --- 0.05483 0.06276 0.06658 0.07158 0.07363 Eigenvalues --- 0.07483 0.08462 0.09356 0.11451 0.12700 Eigenvalues --- 0.14752 0.15654 0.15823 0.15913 0.15984 Eigenvalues --- 0.15997 0.16006 0.16010 0.16034 0.16091 Eigenvalues --- 0.16186 0.16369 0.18688 0.20931 0.22012 Eigenvalues --- 0.22500 0.22965 0.23076 0.23506 0.23779 Eigenvalues --- 0.23922 0.24194 0.24258 0.24729 0.25023 Eigenvalues --- 0.25150 0.25280 0.25490 0.25802 0.26279 Eigenvalues --- 0.27453 0.28443 0.31595 0.33422 0.34354 Eigenvalues --- 0.34380 0.34759 0.34993 0.35237 0.35324 Eigenvalues --- 0.35357 0.35398 0.35442 0.35582 0.35790 Eigenvalues --- 0.35849 0.36001 0.36280 0.36754 0.39839 Eigenvalues --- 0.39964 0.40557 0.41259 0.41760 0.42393 Eigenvalues --- 0.42976 0.43771 0.44859 0.45550 0.45751 Eigenvalues --- 0.46547 0.46559 0.46811 0.47327 0.48602 Eigenvalues --- 0.49251 0.50334 0.51442 0.51811 0.52187 Eigenvalues --- 0.53349 0.54108 0.54261 0.55702 0.57362 Eigenvalues --- 0.59765 0.66182 1.26443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.64525076D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.79303847D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04422 0.00000 0.00000 0.00000 0.00000 2.04423 R35 2.78023 0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 -0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 -0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 -0.00000 0.00000 0.00000 0.00000 1.95679 A24 1.93388 0.00000 0.00000 0.00000 0.00000 1.93388 A25 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A26 1.85190 0.00000 0.00000 -0.00000 -0.00000 1.85189 A27 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A29 2.05914 -0.00000 0.00000 -0.00000 -0.00000 2.05914 A30 2.07354 0.00000 0.00000 0.00000 0.00000 2.07354 A31 2.13718 -0.00000 0.00000 0.00000 0.00000 2.13718 A32 2.07109 -0.00000 0.00000 -0.00000 -0.00000 2.07109 A33 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12882 0.00000 0.00000 -0.00000 -0.00000 2.12882 A36 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 A38 2.14214 0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 A40 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A44 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 A45 2.01183 -0.00000 0.00000 -0.00000 -0.00000 2.01183 A46 1.96698 0.00000 0.00000 -0.00000 -0.00000 1.96698 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A49 1.95070 0.00000 0.00000 0.00000 0.00000 1.95070 A50 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A51 2.23415 -0.00000 0.00000 0.00000 0.00000 2.23415 A52 1.99519 -0.00000 0.00000 -0.00000 -0.00000 1.99518 A53 2.10024 -0.00000 0.00000 -0.00000 -0.00000 2.10024 A54 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A56 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A57 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A58 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A59 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06866 A61 2.08931 -0.00000 0.00000 0.00000 0.00000 2.08931 A62 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A65 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A66 2.09358 -0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A68 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A69 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 0.00000 0.00000 -0.00000 -0.00000 2.07967 A72 2.09744 -0.00000 0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 0.00000 0.00000 3.08056 D3 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D4 3.13672 -0.00000 0.00000 0.00001 0.00001 3.13673 D5 -2.88444 -0.00000 0.00000 0.00000 0.00000 -2.88444 D6 -0.78186 0.00000 0.00000 0.00000 0.00000 -0.78185 D7 1.29855 -0.00000 0.00000 -0.00000 -0.00000 1.29854 D8 0.00209 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0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00001 0.00001 0.07740 D72 -3.12301 -0.00000 0.00000 0.00001 0.00001 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01496 D75 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00353 D76 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D77 -3.13072 0.00000 0.00000 -0.00001 -0.00001 -3.13073 D78 0.00092 -0.00000 0.00000 -0.00001 -0.00001 0.00092 D79 -3.08414 -0.00000 0.00000 -0.00009 -0.00009 -3.08424 D80 0.05775 -0.00000 0.00000 -0.00009 -0.00009 0.05766 D81 0.06796 -0.00000 0.00000 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0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-7.249320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190297 5.354455 7.722096 2 9 0 -0.344017 7.429764 1.434621 3 9 0 2.934372 10.161149 4.812041 4 8 0 2.704712 5.928745 5.037167 5 1 0 1.758424 5.737538 4.980427 6 7 0 5.193133 6.072007 1.651740 7 7 0 4.919344 8.139144 2.531004 8 7 0 4.746133 7.191237 3.479995 9 7 0 1.870573 7.727008 8.747129 10 7 0 -0.083985 9.144920 15.957690 11 6 0 5.185164 7.417357 1.457159 12 6 0 4.908823 5.969111 2.937707 13 6 0 4.398259 7.547543 4.833170 14 6 0 2.893246 7.321125 5.129241 15 6 0 2.002714 8.103241 4.109091 16 6 0 1.188288 7.402112 3.213865 17 6 0 0.434958 8.117578 2.294474 18 6 0 0.419839 9.513666 2.277658 19 6 0 1.253678 10.206735 3.140480 20 6 0 2.034997 9.495756 4.012570 21 6 0 2.540034 7.843622 6.467132 22 6 0 2.190753 7.122119 7.591763 23 6 0 1.766283 5.502501 9.344090 24 6 0 1.638437 6.849372 9.728967 25 6 0 1.271643 7.319078 11.074098 26 6 0 1.088812 6.426553 12.139406 27 6 0 0.740132 6.891739 13.397805 28 6 0 0.569735 8.267103 13.607344 29 6 0 0.752359 9.169077 12.548994 30 6 0 1.100442 8.693415 11.295580 31 6 0 0.209341 8.751042 14.903691 32 1 0 5.387073 7.879768 0.500201 33 1 0 4.812967 5.058650 3.511143 34 1 0 1.162591 6.319518 3.176746 35 1 0 -0.287926 10.011817 1.614671 36 1 0 2.549582 8.921495 6.592728 37 1 0 1.620494 4.619409 9.951621 38 1 0 1.220854 5.359261 12.000073 39 1 0 0.600753 6.196378 14.218066 40 1 0 0.620386 10.232798 12.714086 41 1 0 1.242883 9.383003 10.471303 42 1 0 4.653377 8.595548 4.974119 43 1 0 4.975046 6.932542 5.528047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089569 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793434 4.952388 4.244605 0.000000 5 H 2.801788 4.456077 4.580344 0.967078 0.000000 6 N 6.810369 5.705320 5.640088 4.204032 4.794711 7 N 6.492274 5.422936 3.637547 4.008904 4.664633 8 N 5.282185 5.490909 3.725212 2.861131 3.645675 9 N 2.604213 7.646276 4.747802 4.206347 4.261293 10 N 9.346925 14.626309 11.591751 11.720854 11.640663 11 C 7.243909 5.529241 4.883615 4.602724 5.194012 12 C 5.537017 5.655538 4.998477 3.044252 3.761828 13 C 4.246248 5.835511 2.995722 2.351643 3.204143 14 C 3.329388 4.913440 2.857979 1.408100 1.953898 15 C 4.543656 3.621257 2.365822 2.466284 2.532875 16 C 5.051837 2.348283 3.635280 2.791913 2.493311 17 C 6.338386 1.348791 4.094069 4.179131 3.824983 18 C 7.076402 2.374202 3.628390 5.068254 4.832796 19 C 6.738923 3.629621 2.370850 4.899400 4.859414 20 C 5.561931 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815083 2.875023 2.395552 2.693844 22 C 1.772462 6.665591 4.185155 2.866052 2.987148 23 C 1.683024 8.409958 6.603552 4.428534 4.369995 24 C 2.562588 8.547699 6.068235 4.898722 4.878443 25 C 3.992441 9.774565 7.074983 6.358556 6.314353 26 C 4.677103 10.846744 8.428735 7.300735 7.223164 27 C 6.056393 12.024252 9.445585 8.642175 8.556948 28 C 6.763571 12.235655 9.302487 9.136409 9.068373 29 C 6.318065 11.302943 8.099742 8.410646 8.370832 30 C 5.010611 10.045983 6.895927 7.027432 7.003664 31 C 8.187570 13.545029 10.547776 10.561275 10.485802 32 H 8.291703 5.824177 5.460074 5.620108 6.150501 33 H 4.969710 6.043890 5.590792 2.744186 3.456865 34 H 4.758963 2.556856 4.535584 2.447857 1.986701 35 H 8.070517 2.588931 4.541881 6.110715 5.812514 36 H 3.758767 6.099528 2.203554 3.376445 3.655547 37 H 2.415730 9.181322 7.671534 5.200167 5.097254 38 H 4.386449 10.879549 8.812609 7.142003 7.050355 39 H 6.740409 12.877511 10.470840 9.422694 9.321196 40 H 7.154216 11.662478 8.234196 9.044576 9.017315 41 H 4.968393 9.380566 5.957675 6.602929 6.610970 42 H 4.911499 6.233863 2.330741 3.303499 4.068048 43 H 3.880598 6.730215 3.885990 2.530413 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007683 6.935782 6.024832 0.000000 10 N 15.554774 14.363871 13.521827 7.604141 0.000000 11 C 1.359372 1.320901 2.082244 8.014116 15.524619 12 C 1.321034 2.207841 1.346899 6.787529 14.301533 13 C 3.595904 2.433411 1.441892 4.662669 12.099466 14 C 4.352332 3.394859 2.483964 3.781496 11.377409 15 C 4.510350 3.316380 2.958693 4.655149 12.075956 16 C 4.499800 3.863973 3.574010 5.584629 12.925213 17 C 5.218975 4.490671 4.566158 6.621956 13.711608 18 C 5.917866 4.711586 5.055306 6.866647 13.694273 19 C 5.901833 4.252470 4.626634 6.161504 12.930494 20 C 5.222011 3.514953 3.597875 5.056833 12.136683 21 C 5.776293 4.608856 3.770340 2.379110 9.932248 22 C 6.738019 5.838736 4.841630 1.342862 8.902522 23 C 8.440373 7.956873 6.791093 2.305574 7.773700 24 C 8.858993 8.014895 6.987439 1.337213 6.858081 25 C 10.281736 9.325378 8.352174 2.437192 5.387105 26 C 11.267755 10.484624 9.431126 3.716164 4.831590 27 C 12.588536 11.709364 10.700500 4.858432 3.508419 28 C 13.005027 11.900453 11.007406 5.060195 2.592689 29 C 12.168092 10.898837 10.104891 4.217124 3.509881 30 C 10.799331 9.576483 8.753911 2.832250 4.831356 31 C 14.409359 13.252997 12.390170 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445882 33 H 2.151464 3.234414 2.133861 6.572166 13.985502 34 H 4.316500 4.223885 3.700490 5.788906 13.148740 35 H 6.750221 5.609119 6.064392 7.794321 14.370641 36 H 6.286597 4.767121 4.184224 2.555249 9.730782 37 H 9.152148 8.850791 7.633207 3.342231 7.710925 38 H 11.107430 10.538968 9.400822 4.075537 5.629969 39 H 13.379759 12.609995 11.553358 5.821204 3.491284 40 H 12.672715 11.249871 10.561312 4.855790 3.492933 41 H 10.215276 8.838094 8.121268 2.471657 5.649576 42 H 4.206875 2.499571 2.052584 4.768015 11.974274 43 H 3.976662 3.231294 2.076979 4.542182 11.801096 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198948 3.791058 2.563539 1.563796 0.000000 16 C 4.365921 3.996515 3.598223 2.565561 1.398677 17 C 4.873999 5.004511 4.741062 3.835808 2.398103 18 C 5.270300 5.757649 5.120949 4.365376 2.801596 19 C 5.105956 5.599881 4.452516 3.869121 2.433917 20 C 4.557787 4.674552 3.170793 2.590862 1.396230 21 C 5.681394 4.645621 2.492087 1.479092 2.432380 22 C 6.832790 5.511585 3.558638 2.568485 3.623115 23 C 8.806764 7.150876 5.608734 4.726773 5.850210 24 C 9.018020 7.588906 5.663294 4.791093 5.769567 25 C 10.383198 9.014008 6.984061 6.162054 7.047035 26 C 11.483561 9.973615 8.098774 7.293740 8.254239 27 C 12.752004 11.297915 9.336217 8.555081 9.452093 28 C 13.025024 11.745195 9.600078 8.841482 9.607138 29 C 12.072575 10.949558 8.686536 7.940469 8.598335 30 C 10.728830 9.580169 7.345159 6.566662 7.266913 31 C 14.399540 13.153290 10.973187 10.236595 10.961716 32 H 1.081832 3.133811 4.456764 5.287652 4.952566 33 H 3.149742 1.080257 2.848565 3.379699 4.186239 34 H 4.510357 3.770170 3.836839 2.794748 2.180994 35 H 6.058939 6.715661 6.196105 5.450860 3.887393 36 H 5.965131 5.257543 2.898516 2.195695 2.671527 37 H 9.627630 7.863192 6.518319 5.672258 6.813100 38 H 11.450089 9.803036 8.139348 7.338538 8.390967 39 H 13.614270 12.077152 10.213862 9.440726 10.382340 40 H 12.469254 11.495534 9.142853 8.436444 8.971722 41 H 10.032952 9.047035 6.716685 5.959250 6.533979 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550477 4.681610 4.983570 4.278508 3.001580 22 C 4.499924 5.668776 6.090595 5.496079 4.297562 23 C 6.443776 7.635976 8.236311 7.802395 6.666588 24 C 6.553984 7.637303 8.006589 7.404600 6.311720 25 C 7.861113 8.855475 9.105995 8.442818 7.428715 26 C 8.979247 10.010483 10.355282 9.762051 8.738463 27 C 10.206564 11.174962 11.429557 10.791926 9.825488 28 C 10.447737 11.314661 11.399043 10.667014 9.783469 29 C 9.510879 10.313174 10.282493 9.478829 8.638427 30 C 8.184698 9.044023 9.080691 8.295738 7.386432 31 C 11.808047 12.627134 12.650795 11.898858 11.068158 32 H 5.022143 5.272514 5.522897 5.428701 5.117085 33 H 4.326486 5.477617 6.377165 6.269666 5.258941 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946943 4.857252 4.848330 3.905026 2.692914 37 H 7.302573 8.501445 9.180688 8.817279 7.695641 38 H 9.020629 10.120504 10.603116 10.099083 9.031812 39 H 11.085640 12.078515 12.393969 11.799245 10.821049 40 H 9.929224 10.633760 10.463097 9.594565 8.846510 41 H 7.523119 8.313517 8.235915 7.376966 6.508102 42 H 4.065664 5.020360 5.102617 4.185226 2.931018 43 H 4.462674 5.698482 6.162560 5.501763 4.184570 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527178 2.224205 1.406604 0.000000 25 C 4.807088 3.606967 2.556863 1.471237 0.000000 26 C 6.024020 4.730660 3.021031 2.508202 1.401752 27 C 7.223570 5.988948 4.406311 3.777449 2.421722 28 C 7.419167 6.334501 5.220162 4.265430 2.794417 29 C 6.476238 5.552761 4.974256 3.757488 2.422286 30 C 5.109646 4.168454 3.799156 2.478752 1.402557 31 C 8.799492 7.748785 6.624670 5.695299 4.224310 32 H 6.611444 7.815417 9.847633 10.014195 11.360388 33 H 4.654048 5.271183 6.595647 7.207334 8.651519 34 H 3.879031 4.603657 6.250447 6.590810 7.961104 35 H 6.020366 7.086595 9.181374 8.919291 9.958105 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241122 2.944463 38 H 6.206909 4.845779 2.715190 2.748223 2.168154 39 H 8.157892 6.876989 5.059206 4.653514 3.405155 40 H 6.958279 6.195205 5.919937 4.625466 3.406385 41 H 4.481705 3.781773 4.074660 2.669609 2.150343 42 H 2.694568 3.884272 6.082672 5.894707 7.090503 43 H 2.764278 3.470901 5.186845 5.365408 6.680066 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492316 13.744761 13.969752 12.973677 11.643772 33 H 9.496705 10.848700 11.411944 10.726924 9.359049 34 H 8.963602 10.245777 10.627414 9.804453 8.459001 35 H 11.203552 12.232500 12.149231 11.015981 9.868422 36 H 6.254936 7.328240 7.317982 6.226429 4.926342 37 H 2.887015 4.220747 5.270112 5.310318 4.321366 38 H 1.084418 2.129140 3.385679 3.877563 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291682 9.443248 9.555971 8.539649 7.252157 43 H 7.685630 8.936960 9.298541 8.492754 7.167821 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830326 4.165822 0.000000 34 H 12.014251 5.238751 3.876448 0.000000 35 H 13.357952 6.163869 7.358639 4.263466 0.000000 36 H 8.635849 6.801134 5.435130 4.512533 5.832778 37 H 6.601874 10.683931 7.201706 6.999926 10.110631 38 H 4.578028 12.488290 9.222558 8.875617 11.479516 39 H 2.673873 14.626088 11.561806 11.056290 13.198215 40 H 2.675617 13.320549 11.359740 10.323207 11.138711 41 H 4.594959 10.902151 8.938084 7.912139 9.009923 42 H 10.879799 4.589836 3.830850 4.538331 6.140699 43 H 10.673406 5.132858 2.757833 4.520976 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610175 2.214328 0.000000 39 H 8.328864 4.661465 2.450465 0.000000 40 H 6.550751 6.335736 4.962029 4.307554 0.000000 41 H 4.118713 4.806712 4.304431 4.960357 2.477848 42 H 2.674339 7.055748 8.462848 10.374503 8.879904 43 H 3.312454 6.014284 7.645672 9.756680 9.027397 41 42 43 41 H 0.000000 42 H 6.516946 0.000000 43 H 6.661050 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149173 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6052360783 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000088 -0.000049 0.000028 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2662 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2464 1693. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 6 cycles NFock= 6 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 -0.000000437 -0.000000039 -0.000000111 2 9 -0.000001381 0.000001003 0.000000614 3 9 0.000000272 -0.000000081 -0.000000022 4 8 -0.000000946 -0.000000047 -0.000000212 5 1 -0.000000995 0.000000213 -0.000000011 6 7 -0.000001703 -0.000000597 -0.000000799 7 7 -0.000000934 -0.000000598 -0.000000646 8 7 -0.000000931 -0.000000570 -0.000000628 9 7 0.000000504 0.000000003 0.000000072 10 7 0.000002658 0.000000200 0.000000642 11 6 -0.000001380 -0.000000592 -0.000000772 12 6 -0.000001477 -0.000000600 -0.000000768 13 6 -0.000000524 -0.000000527 -0.000000573 14 6 -0.000000451 -0.000000153 -0.000000147 15 6 -0.000000568 0.000000217 0.000000056 16 6 -0.000000970 0.000000467 0.000000234 17 6 -0.000000985 0.000000706 0.000000444 18 6 -0.000000575 0.000000737 0.000000522 19 6 -0.000000168 0.000000485 0.000000347 20 6 -0.000000219 0.000000117 0.000000096 21 6 -0.000000055 -0.000000114 -0.000000072 22 6 0.000000029 -0.000000022 -0.000000051 23 6 -0.000000035 -0.000000017 0.000000021 24 6 0.000000470 -0.000000000 0.000000053 25 6 0.000000948 0.000000046 0.000000233 26 6 0.000000949 0.000000032 0.000000217 27 6 0.000001392 0.000000129 0.000000328 28 6 0.000001825 0.000000130 0.000000451 29 6 0.000001824 0.000000107 0.000000447 30 6 0.000001386 0.000000105 0.000000318 31 6 0.000002325 0.000000134 0.000000464 32 1 -0.000001485 -0.000000605 -0.000000775 33 1 -0.000001563 -0.000000595 -0.000000770 34 1 -0.000001278 0.000000480 0.000000185 35 1 -0.000000598 0.000000966 0.000000723 36 1 0.000000321 -0.000000099 -0.000000037 37 1 -0.000000089 0.000000004 -0.000000005 38 1 0.000000609 0.000000017 0.000000101 39 1 0.000001394 0.000000086 0.000000305 40 1 0.000002179 0.000000148 0.000000504 41 1 0.000001386 0.000000083 0.000000306 42 1 -0.000000182 -0.000000625 -0.000000563 43 1 -0.000000541 -0.000000735 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002658 RMS 0.000000754 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 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 78 DE= 9.82D-11 DEPred=-7.25D-12 R=-1.35D+01 Trust test=-1.35D+01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00337 0.00500 0.00621 0.00996 Eigenvalues --- 0.01132 0.01482 0.01528 0.01701 0.01788 Eigenvalues --- 0.01801 0.01829 0.01882 0.02052 0.02064 Eigenvalues --- 0.02083 0.02114 0.02130 0.02133 0.02170 Eigenvalues --- 0.02174 0.02183 0.02201 0.02217 0.02233 Eigenvalues --- 0.02307 0.02404 0.02417 0.02469 0.02502 Eigenvalues --- 0.02520 0.04118 0.04702 0.04867 0.05227 Eigenvalues --- 0.05482 0.06246 0.06656 0.07138 0.07362 Eigenvalues --- 0.07484 0.08462 0.09347 0.11432 0.12698 Eigenvalues --- 0.14763 0.15645 0.15803 0.15910 0.15982 Eigenvalues --- 0.15997 0.16006 0.16011 0.16036 0.16091 Eigenvalues --- 0.16188 0.16355 0.18681 0.20825 0.22011 Eigenvalues --- 0.22503 0.22955 0.23076 0.23517 0.23783 Eigenvalues --- 0.23919 0.24198 0.24262 0.24724 0.25030 Eigenvalues --- 0.25150 0.25283 0.25492 0.25804 0.26294 Eigenvalues --- 0.27446 0.28443 0.31604 0.33396 0.34343 Eigenvalues --- 0.34376 0.34760 0.34993 0.35236 0.35324 Eigenvalues --- 0.35356 0.35396 0.35442 0.35582 0.35790 Eigenvalues --- 0.35849 0.35997 0.36305 0.36772 0.39845 Eigenvalues --- 0.39932 0.40687 0.41251 0.41760 0.42394 Eigenvalues --- 0.42964 0.43764 0.44848 0.45550 0.45758 Eigenvalues --- 0.46546 0.46581 0.46807 0.47327 0.48609 Eigenvalues --- 0.49249 0.50348 0.51446 0.51894 0.52196 Eigenvalues --- 0.53342 0.54125 0.54265 0.55699 0.57349 Eigenvalues --- 0.59754 0.66164 1.26456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.69932841D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.03604120D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 -0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 -0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 -0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04423 0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 -0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 -0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A23 1.95679 0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93388 0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A26 1.85189 -0.00000 0.00000 0.00000 0.00000 1.85190 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 -0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A37 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 A38 2.14214 -0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 -0.00000 0.00000 -0.00000 -0.00000 2.07150 A40 2.04603 -0.00000 0.00000 -0.00000 -0.00000 2.04603 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A43 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 A45 2.01183 -0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 -0.00000 0.00000 0.00000 0.00000 1.96698 A47 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12421 -0.00000 0.00000 0.00000 0.00000 2.12421 A49 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A51 2.23415 0.00000 0.00000 -0.00000 -0.00000 2.23415 A52 1.99518 0.00000 0.00000 0.00000 0.00000 1.99519 A53 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A54 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 A55 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A56 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A58 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A59 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A60 2.06866 0.00000 0.00000 0.00000 0.00000 2.06866 A61 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.09503 0.00000 0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 -0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A72 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A73 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08056 -0.00000 0.00000 -0.00000 -0.00000 3.08056 D3 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D4 3.13673 0.00000 0.00000 -0.00000 -0.00000 3.13672 D5 -2.88444 0.00000 0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78185 0.00000 0.00000 -0.00000 -0.00000 -0.78185 D7 1.29854 -0.00000 0.00000 0.00000 0.00000 1.29855 D8 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D9 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D10 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D11 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D12 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D13 -3.11438 -0.00000 0.00000 -0.00000 -0.00000 -3.11439 D14 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D15 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D17 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D18 3.11281 0.00000 0.00000 0.00000 0.00000 3.11282 D19 -0.03058 0.00000 0.00000 0.00000 0.00000 -0.03058 D20 1.78150 0.00000 0.00000 0.00000 0.00000 1.78150 D21 -0.33489 -0.00000 0.00000 0.00000 0.00000 -0.33489 D22 -2.41204 -0.00000 0.00000 0.00000 0.00000 -2.41204 D23 -1.32248 0.00000 0.00000 -0.00000 -0.00000 -1.32248 D24 2.84432 -0.00000 0.00000 -0.00000 -0.00000 2.84432 D25 0.76717 -0.00000 0.00000 -0.00000 -0.00000 0.76717 D26 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D27 -3.07963 0.00000 0.00000 0.00000 0.00000 -3.07963 D28 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00883 D29 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 1.14124 -0.00000 0.00000 -0.00000 -0.00000 1.14124 D31 -0.97579 -0.00000 0.00000 -0.00000 -0.00000 -0.97579 D32 -3.02513 -0.00000 0.00000 -0.00000 -0.00000 -3.02513 D33 -3.05035 -0.00000 0.00000 -0.00000 -0.00000 -3.05036 D34 1.11580 -0.00000 0.00000 -0.00000 -0.00000 1.11579 D35 -0.93354 0.00000 0.00000 -0.00000 -0.00000 -0.93354 D36 -0.96168 -0.00000 0.00000 -0.00000 -0.00000 -0.96168 D37 -3.07871 -0.00000 0.00000 -0.00000 -0.00000 -3.07872 D38 1.15513 0.00000 0.00000 -0.00000 -0.00000 1.15513 D39 -0.04201 0.00000 0.00000 -0.00000 -0.00000 -0.04201 D40 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D41 2.00260 -0.00000 0.00000 -0.00000 -0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 -0.00000 -0.00000 -2.18309 D44 1.01229 0.00000 0.00000 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-3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 -0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 -0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 0.00000 0.00000 -0.03856 D71 0.07740 0.00000 0.00000 -0.00000 -0.00000 0.07740 D72 -3.12300 0.00000 0.00000 -0.00000 -0.00000 -3.12300 D73 -3.06783 0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01496 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00353 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13073 -0.00000 0.00000 0.00001 0.00001 -3.13072 D78 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D79 -3.08424 0.00000 0.00000 0.00006 0.00006 -3.08418 D80 0.05766 0.00000 0.00000 0.00006 0.00006 0.05771 D81 0.06786 0.00000 0.00000 0.00006 0.00006 0.06792 D82 -3.07343 0.00000 0.00000 0.00006 0.00006 -3.07337 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13428 -0.00000 0.00000 0.00001 0.00001 -3.13427 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13599 0.00000 0.00000 -0.00000 -0.00000 3.13599 D94 -0.00408 0.00000 0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13904 0.00000 0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-3.052865D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190274 5.354457 7.722091 2 9 0 -0.344008 7.429791 1.434604 3 9 0 2.934383 10.161151 4.812045 4 8 0 2.704693 5.928748 5.037164 5 1 0 1.758404 5.737547 4.980420 6 7 0 5.193133 6.071987 1.651751 7 7 0 4.919351 8.139127 2.531009 8 7 0 4.746130 7.191223 3.480002 9 7 0 1.870566 7.727011 8.747128 10 7 0 -0.083969 9.144911 15.957699 11 6 0 5.185173 7.417336 1.457168 12 6 0 4.908816 5.969095 2.937717 13 6 0 4.398253 7.547534 4.833174 14 6 0 2.893237 7.321126 5.129240 15 6 0 2.002714 8.103249 4.109086 16 6 0 1.188289 7.402126 3.213856 17 6 0 0.434968 8.117600 2.294462 18 6 0 0.419859 9.513687 2.277646 19 6 0 1.253698 10.206750 3.140473 20 6 0 2.035007 9.495764 4.012567 21 6 0 2.540025 7.843624 6.467130 22 6 0 2.190739 7.122122 7.591760 23 6 0 1.766265 5.502504 9.344086 24 6 0 1.638429 6.849374 9.728966 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088876 6.426557 12.139420 27 6 0 0.740201 6.891740 13.397822 28 6 0 0.569742 8.267099 13.607348 29 6 0 0.752300 9.169069 12.548984 30 6 0 1.100380 8.693410 11.295568 31 6 0 0.209352 8.751035 14.903697 32 1 0 5.387089 7.879745 0.500210 33 1 0 4.812951 5.058636 3.511154 34 1 0 1.162585 6.319534 3.176736 35 1 0 -0.287898 10.011844 1.614655 36 1 0 2.549579 8.921496 6.592727 37 1 0 1.620469 4.619413 9.951616 38 1 0 1.220971 5.359270 12.000096 39 1 0 0.600874 6.196381 14.218093 40 1 0 0.620279 10.232785 12.714068 41 1 0 1.242770 9.382996 10.471280 42 1 0 4.653377 8.595537 4.974123 43 1 0 4.975033 6.932531 5.528055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089575 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801790 4.456079 4.580344 0.967078 0.000000 6 N 6.810362 5.705323 5.640095 4.204030 4.794711 7 N 6.492270 5.422934 3.637554 4.008902 4.664632 8 N 5.282180 5.490908 3.725217 2.861130 3.645674 9 N 2.604213 7.646286 4.747802 4.206347 4.261296 10 N 9.346923 14.626330 11.591755 11.720854 11.640667 11 C 7.243904 5.529241 4.883623 4.602722 5.194010 12 C 5.537010 5.655540 4.998482 3.044250 3.761827 13 C 4.246244 5.835510 2.995723 2.351643 3.204144 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543659 3.621257 2.365822 2.466284 2.532875 16 C 5.051841 2.348283 3.635281 2.791913 2.493312 17 C 6.338391 1.348791 4.094069 4.179131 3.824984 18 C 7.076407 2.374202 3.628390 5.068254 4.832797 19 C 6.738927 3.629622 2.370850 4.899400 4.859414 20 C 5.561932 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815085 2.875023 2.395552 2.693845 22 C 1.772462 6.665596 4.185155 2.866052 2.987149 23 C 1.683024 8.409970 6.603551 4.428534 4.369999 24 C 2.562588 8.547711 6.068235 4.898722 4.878446 25 C 3.992440 9.774580 7.074984 6.358556 6.314356 26 C 4.677101 10.846784 8.428732 7.300734 7.223177 27 C 6.056391 12.024291 9.445583 8.642175 8.556959 28 C 6.763569 12.235674 9.302490 9.136409 9.068376 29 C 6.318064 11.302939 8.099750 8.410646 8.370828 30 C 5.010611 10.045974 6.895934 7.027432 7.003658 31 C 8.187568 13.545049 10.547780 10.561274 10.485805 32 H 8.291698 5.824176 5.460082 5.620106 6.150500 33 H 4.969701 6.043894 5.590795 2.744185 3.456865 34 H 4.758967 2.556856 4.535584 2.447857 1.986702 35 H 8.070523 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099529 2.203553 3.376445 3.655547 37 H 2.415730 9.181334 7.671533 5.200167 5.097258 38 H 4.386446 10.879607 8.812600 7.142000 7.050375 39 H 6.740406 12.877565 10.470836 9.422693 9.321213 40 H 7.154216 11.662458 8.234207 9.044577 9.017306 41 H 4.968393 9.380532 5.957687 6.602929 6.610955 42 H 4.911496 6.233860 2.330741 3.303499 4.068048 43 H 3.880591 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007680 6.935782 6.024829 0.000000 10 N 15.554768 14.363871 13.521822 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014115 15.524618 12 C 1.321034 2.207841 1.346899 6.787525 14.301525 13 C 3.595904 2.433411 1.441892 4.662666 12.099462 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510354 3.316382 2.958694 4.655153 12.075965 16 C 4.499802 3.863972 3.574010 5.584635 12.925226 17 C 5.218979 4.490669 4.566158 6.621964 13.711627 18 C 5.917871 4.711586 5.055307 6.866656 13.694293 19 C 5.901839 4.252473 4.626637 6.161510 12.930511 20 C 5.222017 3.514957 3.597878 5.056836 12.136693 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738016 5.838735 4.841627 1.342862 8.902522 23 C 8.440364 7.956868 6.791086 2.305574 7.773697 24 C 8.858987 8.014892 6.987433 1.337213 6.858080 25 C 10.281729 9.325376 8.352169 2.437193 5.387105 26 C 11.267735 10.484607 9.431105 3.716163 4.831590 27 C 12.588518 11.709350 10.700482 4.858431 3.508419 28 C 13.005021 11.900452 11.007401 5.060195 2.592689 29 C 12.168098 10.898850 10.104900 4.217127 3.509881 30 C 10.799338 9.576495 8.753922 2.832253 4.831356 31 C 14.409353 13.252997 12.390165 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572160 13.985490 34 H 4.316501 4.223882 3.700488 5.788912 13.148752 35 H 6.750226 5.609119 6.064393 7.794331 14.370666 36 H 6.286599 4.767124 4.184225 2.555249 9.730786 37 H 9.152140 8.850786 7.633201 3.342231 7.710919 38 H 11.107398 10.538939 9.400788 4.075534 5.629970 39 H 13.379733 12.609974 11.553331 5.821203 3.491284 40 H 12.672730 11.249893 10.561331 4.855793 3.492933 41 H 10.215295 8.838120 8.121292 2.471662 5.649576 42 H 4.206875 2.499571 2.052584 4.768012 11.974272 43 H 3.976661 3.231293 2.076979 4.542174 11.801084 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550480 0.000000 15 C 4.198951 3.791061 2.563539 1.563797 0.000000 16 C 4.365921 3.996518 3.598222 2.565561 1.398677 17 C 4.874000 5.004514 4.741062 3.835808 2.398102 18 C 5.270303 5.757653 5.120948 4.365376 2.801596 19 C 5.105961 5.599885 4.452515 3.869122 2.433917 20 C 4.557793 4.674556 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432381 22 C 6.832789 5.511581 3.558636 2.568484 3.623118 23 C 8.806758 7.150867 5.608728 4.726773 5.850214 24 C 9.018016 7.588898 5.663288 4.791093 5.769571 25 C 10.383195 9.014000 6.984055 6.162054 7.047041 26 C 11.483545 9.973593 8.098752 7.293737 8.254251 27 C 12.751990 11.297894 9.336198 8.555079 9.452106 28 C 13.025022 11.745187 9.600073 8.841482 9.607145 29 C 12.072586 10.949562 8.686546 7.940473 8.598336 30 C 10.728840 9.580175 7.345171 6.566666 7.266913 31 C 14.399538 13.153282 10.973183 10.236596 10.961724 32 H 1.081832 3.133811 4.456764 5.287653 4.952569 33 H 3.149742 1.080257 2.848565 3.379699 4.186242 34 H 4.510355 3.770170 3.836838 2.794748 2.180994 35 H 6.058942 6.715664 6.196103 5.450860 3.887393 36 H 5.965134 5.257544 2.898516 2.195695 2.671528 37 H 9.627624 7.863183 6.518314 5.672258 6.813104 38 H 11.450060 9.803000 8.139311 7.338530 8.390982 39 H 13.614248 12.077123 10.213834 9.440722 10.382356 40 H 12.469274 11.495548 9.142874 8.436451 8.971720 41 H 10.032975 9.047054 6.716713 5.959257 6.533971 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550479 4.681611 4.983572 4.278510 3.001581 22 C 4.499928 5.668781 6.090600 5.496083 4.297564 23 C 6.443783 7.635986 8.236321 7.802401 6.666592 24 C 6.553992 7.637314 8.006600 7.404608 6.311724 25 C 7.861123 8.855488 9.106009 8.442829 7.428721 26 C 8.979271 10.010516 10.355315 9.762073 8.738474 27 C 10.206588 11.174994 11.429590 10.791949 9.825501 28 C 10.447749 11.314677 11.399061 10.667029 9.783478 29 C 9.510878 10.313172 10.282493 9.478832 8.638431 30 C 8.184694 9.044017 9.080687 8.295738 7.386433 31 C 11.808059 12.627152 12.650815 11.898874 11.068168 32 H 5.022143 5.272515 5.522900 5.428708 5.117092 33 H 4.326489 5.477621 6.377169 6.269670 5.258944 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946943 4.857253 4.848331 3.905027 2.692915 37 H 7.302581 8.501455 9.180697 8.817285 7.695645 38 H 9.020662 10.120550 10.603160 10.099112 9.031825 39 H 11.085671 12.078559 12.394013 11.799275 10.821064 40 H 9.929214 10.633745 10.463085 9.594561 8.846511 41 H 7.523099 8.313491 8.235891 7.376952 6.508097 42 H 4.065661 5.020357 5.102613 4.185223 2.931016 43 H 4.462675 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024017 4.730658 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220159 4.265429 2.794416 29 C 6.476242 5.552763 4.974254 3.757488 2.422286 30 C 5.109650 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748785 6.624667 5.695298 4.224309 32 H 6.611446 7.815416 9.847628 10.014192 11.360386 33 H 4.654046 5.271177 6.595635 7.207323 8.651508 34 H 3.879032 4.603661 6.250454 6.590818 7.961113 35 H 6.020368 7.086601 9.181385 8.919304 9.958122 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944460 38 H 6.206902 4.845774 2.715189 2.748221 2.168154 39 H 8.157888 6.876987 5.059204 4.653513 3.405155 40 H 6.958286 6.195208 5.919935 4.625466 3.406385 41 H 4.481713 3.781777 4.074658 2.669610 2.150343 42 H 2.694569 3.884271 6.082667 5.894703 7.090499 43 H 2.764275 3.470895 5.186835 5.365397 6.680054 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492302 13.744749 13.969751 12.973688 11.643783 33 H 9.496679 10.848675 11.411932 10.726925 9.359053 34 H 8.963626 10.245800 10.627425 9.804450 8.458995 35 H 11.203591 12.232540 12.149254 11.015981 9.868417 36 H 6.254933 7.328238 7.317985 6.226436 4.926349 37 H 2.887014 4.220744 5.270106 5.310312 4.321360 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876025 3.396044 2.145502 1.084091 42 H 8.291660 9.443229 9.555968 8.539664 7.252174 43 H 7.685595 8.936929 9.298529 8.492763 7.167834 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830314 4.165823 0.000000 34 H 12.014262 5.238749 3.876451 0.000000 35 H 13.357976 6.163871 7.358643 4.263467 0.000000 36 H 8.635853 6.801138 5.435129 4.512533 5.832780 37 H 6.601868 10.683926 7.201695 6.999934 10.110643 38 H 4.578028 12.488263 9.222518 8.875653 11.479570 39 H 2.673873 14.626069 11.561773 11.056322 13.198269 40 H 2.675617 13.320570 11.359750 10.323194 11.138696 41 H 4.594959 10.902174 8.938100 7.912118 9.009895 42 H 10.879797 4.589836 3.830850 4.538328 6.140696 43 H 10.673394 5.132858 2.757833 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610167 2.214330 0.000000 39 H 8.328860 4.661462 2.450466 0.000000 40 H 6.550762 6.335730 4.962030 4.307555 0.000000 41 H 4.118727 4.806707 4.304431 4.960357 2.477848 42 H 2.674340 7.055744 8.462809 10.374474 8.879932 43 H 3.312452 6.014275 7.645616 9.756636 9.027421 41 42 43 41 H 0.000000 42 H 6.516983 0.000000 43 H 6.661084 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149174 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050200789 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000054 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2489 1738. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000451 -0.000000051 -0.000000104 2 9 -0.000001387 0.000000989 0.000000599 3 9 0.000000211 -0.000000129 -0.000000071 4 8 -0.000000950 -0.000000100 -0.000000212 5 1 -0.000000995 0.000000219 0.000000008 6 7 -0.000001741 -0.000000625 -0.000000830 7 7 -0.000000902 -0.000000557 -0.000000657 8 7 -0.000000972 -0.000000582 -0.000000677 9 7 0.000000485 -0.000000037 0.000000060 10 7 0.000002667 0.000000199 0.000000639 11 6 -0.000001391 -0.000000583 -0.000000733 12 6 -0.000001416 -0.000000594 -0.000000743 13 6 -0.000000537 -0.000000553 -0.000000529 14 6 -0.000000552 -0.000000048 -0.000000209 15 6 -0.000000499 0.000000110 0.000000111 16 6 -0.000000944 0.000000492 0.000000227 17 6 -0.000000995 0.000000709 0.000000438 18 6 -0.000000605 0.000000692 0.000000508 19 6 -0.000000153 0.000000551 0.000000382 20 6 -0.000000125 0.000000182 0.000000127 21 6 -0.000000036 -0.000000089 -0.000000082 22 6 0.000000030 -0.000000028 -0.000000015 23 6 0.000000015 0.000000009 -0.000000056 24 6 0.000000495 0.000000018 0.000000132 25 6 0.000000933 0.000000054 0.000000184 26 6 0.000000944 0.000000042 0.000000195 27 6 0.000001376 0.000000097 0.000000322 28 6 0.000001840 0.000000124 0.000000429 29 6 0.000001847 0.000000123 0.000000441 30 6 0.000001403 0.000000077 0.000000317 31 6 0.000002294 0.000000153 0.000000517 32 1 -0.000001489 -0.000000610 -0.000000778 33 1 -0.000001562 -0.000000585 -0.000000777 34 1 -0.000001288 0.000000469 0.000000184 35 1 -0.000000611 0.000000977 0.000000717 36 1 0.000000302 -0.000000104 -0.000000023 37 1 -0.000000118 0.000000008 -0.000000027 38 1 0.000000599 0.000000021 0.000000128 39 1 0.000001387 0.000000081 0.000000311 40 1 0.000002193 0.000000150 0.000000510 41 1 0.000001397 0.000000089 0.000000319 42 1 -0.000000179 -0.000000621 -0.000000561 43 1 -0.000000519 -0.000000740 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000755 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 0.000000014 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 DE= -1.87D-10 DEPred=-3.05D-12 R= 6.12D+01 Trust test= 6.12D+01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00350 0.00499 0.00635 0.00998 Eigenvalues --- 0.01140 0.01484 0.01528 0.01701 0.01787 Eigenvalues --- 0.01814 0.01834 0.01882 0.02053 0.02065 Eigenvalues --- 0.02089 0.02112 0.02129 0.02133 0.02170 Eigenvalues --- 0.02174 0.02182 0.02201 0.02216 0.02229 Eigenvalues --- 0.02308 0.02407 0.02417 0.02471 0.02503 Eigenvalues --- 0.02520 0.04113 0.04707 0.04871 0.05243 Eigenvalues --- 0.05484 0.06273 0.06657 0.07186 0.07364 Eigenvalues --- 0.07484 0.08463 0.09357 0.11501 0.12708 Eigenvalues --- 0.14761 0.15655 0.15816 0.15912 0.15984 Eigenvalues --- 0.15997 0.16006 0.16009 0.16036 0.16092 Eigenvalues --- 0.16190 0.16371 0.18695 0.20919 0.22013 Eigenvalues --- 0.22505 0.22974 0.23082 0.23512 0.23783 Eigenvalues --- 0.23921 0.24199 0.24257 0.24726 0.25024 Eigenvalues --- 0.25152 0.25283 0.25492 0.25802 0.26281 Eigenvalues --- 0.27456 0.28445 0.31621 0.33416 0.34356 Eigenvalues --- 0.34383 0.34760 0.34994 0.35237 0.35324 Eigenvalues --- 0.35357 0.35399 0.35442 0.35583 0.35790 Eigenvalues --- 0.35848 0.36000 0.36288 0.36761 0.39847 Eigenvalues --- 0.39948 0.40606 0.41240 0.41762 0.42393 Eigenvalues --- 0.42986 0.43770 0.44854 0.45550 0.45762 Eigenvalues --- 0.46549 0.46568 0.46815 0.47320 0.48618 Eigenvalues --- 0.49262 0.50352 0.51446 0.51828 0.52188 Eigenvalues --- 0.53355 0.54128 0.54268 0.55708 0.57345 Eigenvalues --- 0.59768 0.66159 1.26452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.93686390D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37438 0.62562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 -0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 -0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 -0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 -0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 0.00000 2.52697 R15 2.19737 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R21 2.95515 -0.00000 -0.00000 0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 -0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 -0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 0.00000 2.05074 R33 2.65810 0.00000 0.00000 -0.00000 0.00000 2.65810 R34 2.04422 -0.00000 0.00000 -0.00000 0.00000 2.04423 R35 2.78023 -0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 0.00000 -0.00000 0.00000 2.64893 R37 2.65045 -0.00000 0.00000 -0.00000 0.00000 2.65045 R38 2.61953 0.00000 -0.00000 0.00000 0.00000 2.61953 R39 2.04925 -0.00000 -0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 -0.00000 -0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 -0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 0.00000 -0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 -0.00000 -0.00000 0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 -0.00000 0.00000 -0.00000 1.78766 A4 1.78568 -0.00000 -0.00000 0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 -0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 -0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 -0.00000 0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 0.00000 -0.00000 2.15142 A11 2.12130 -0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 0.00000 1.92544 A13 2.21616 0.00000 -0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 -0.00000 0.00000 1.90752 A18 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 0.00000 -0.00000 0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 -0.00000 0.00000 -0.00000 1.83577 A22 1.95590 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.12981 D41 2.00260 0.00000 0.00000 0.00000 0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 0.00000 0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 0.00000 0.00000 -2.18309 D44 1.01229 -0.00000 0.00000 0.00000 0.00000 1.01229 D45 0.11202 -0.00000 -0.00000 -0.00000 -0.00000 0.11202 D46 -3.02588 -0.00000 -0.00000 -0.00000 -0.00000 -3.02588 D47 -1.93161 -0.00000 -0.00000 -0.00000 -0.00000 -1.93161 D48 1.21367 -0.00000 -0.00000 -0.00000 -0.00000 1.21367 D49 2.25254 -0.00000 -0.00000 -0.00000 -0.00000 2.25253 D50 -0.88537 -0.00000 -0.00000 -0.00000 -0.00000 -0.88537 D51 -3.11150 -0.00000 -0.00000 0.00000 -0.00000 -3.11150 D52 -0.02702 -0.00000 -0.00000 -0.00000 -0.00000 -0.02702 D53 -0.02153 -0.00000 -0.00000 0.00000 -0.00000 -0.02153 D54 3.06296 0.00000 0.00000 0.00000 0.00000 3.06296 D55 0.05263 0.00000 0.00000 0.00000 0.00000 0.05263 D56 -3.12650 0.00000 0.00000 0.00000 0.00000 -3.12650 D57 -3.03616 -0.00000 0.00000 -0.00000 0.00000 -3.03616 D58 0.06789 0.00000 0.00000 -0.00000 0.00000 0.06789 D59 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 -0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 0.00000 -0.00000 -0.03613 D68 3.05220 0.00000 -0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 -0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12300 -0.00000 0.00000 0.00000 0.00000 -3.12300 D73 -3.06783 -0.00000 -0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01496 D75 0.00354 0.00000 -0.00000 -0.00000 -0.00000 0.00353 D76 3.13518 -0.00000 0.00000 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0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 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=-5.178185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190289 5.354456 7.722094 2 9 0 -0.344016 7.429774 1.434618 3 9 0 2.934377 10.161150 4.812043 4 8 0 2.704706 5.928746 5.037166 5 1 0 1.758418 5.737541 4.980424 6 7 0 5.193133 6.071999 1.651744 7 7 0 4.919346 8.139137 2.531005 8 7 0 4.746132 7.191231 3.479997 9 7 0 1.870571 7.727009 8.747129 10 7 0 -0.083980 9.144917 15.957693 11 6 0 5.185167 7.417348 1.457162 12 6 0 4.908821 5.969105 2.937711 13 6 0 4.398258 7.547539 4.833171 14 6 0 2.893243 7.321126 5.129241 15 6 0 2.002714 8.103244 4.109090 16 6 0 1.188288 7.402117 3.213863 17 6 0 0.434961 8.117587 2.294472 18 6 0 0.419845 9.513674 2.277656 19 6 0 1.253685 10.206741 3.140479 20 6 0 2.035001 9.495759 4.012570 21 6 0 2.540032 7.843623 6.467131 22 6 0 2.190749 7.122120 7.591762 23 6 0 1.766276 5.502502 9.344088 24 6 0 1.638434 6.849373 9.728966 25 6 0 1.271642 7.319079 11.074097 26 6 0 1.088836 6.426555 12.139411 27 6 0 0.740157 6.891739 13.397811 28 6 0 0.569736 8.267102 13.607345 29 6 0 0.752336 9.169074 12.548990 30 6 0 1.100419 8.693413 11.295575 31 6 0 0.209344 8.751039 14.903692 32 1 0 5.387078 7.879759 0.500203 33 1 0 4.812961 5.058645 3.511147 34 1 0 1.162588 6.319524 3.176744 35 1 0 -0.287917 10.011827 1.614668 36 1 0 2.549583 8.921495 6.592727 37 1 0 1.620485 4.619411 9.951619 38 1 0 1.220897 5.359264 12.000081 39 1 0 0.600797 6.196379 14.218075 40 1 0 0.620345 10.232793 12.714079 41 1 0 1.242840 9.383000 10.471294 42 1 0 4.653378 8.595544 4.974120 43 1 0 4.975042 6.932538 5.528049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089570 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801789 4.456077 4.580344 0.967078 0.000000 6 N 6.810366 5.705323 5.640091 4.204031 4.794710 7 N 6.492273 5.422936 3.637550 4.008903 4.664632 8 N 5.282184 5.490909 3.725214 2.861130 3.645674 9 N 2.604213 7.646278 4.747802 4.206347 4.261295 10 N 9.346924 14.626313 11.591753 11.720854 11.640665 11 C 7.243907 5.529243 4.883618 4.602723 5.194010 12 C 5.537015 5.655540 4.998479 3.044251 3.761827 13 C 4.246247 5.835511 2.995722 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543657 3.621257 2.365822 2.466284 2.532875 16 C 5.051837 2.348283 3.635280 2.791913 2.493311 17 C 6.338387 1.348791 4.094069 4.179131 3.824983 18 C 7.076403 2.374202 3.628390 5.068254 4.832796 19 C 6.738924 3.629622 2.370850 4.899401 4.859414 20 C 5.561931 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815083 2.875023 2.395552 2.693845 22 C 1.772462 6.665591 4.185155 2.866052 2.987149 23 C 1.683024 8.409961 6.603552 4.428534 4.369997 24 C 2.562588 8.547701 6.068235 4.898722 4.878445 25 C 3.992441 9.774568 7.074983 6.358556 6.314354 26 C 4.677102 10.846756 8.428734 7.300735 7.223169 27 C 6.056392 12.024263 9.445584 8.642175 8.556952 28 C 6.763570 12.235659 9.302488 9.136409 9.068374 29 C 6.318065 11.302939 8.099745 8.410646 8.370831 30 C 5.010611 10.045977 6.895930 7.027432 7.003662 31 C 8.187569 13.545033 10.547778 10.561274 10.485803 32 H 8.291701 5.824178 5.460077 5.620107 6.150500 33 H 4.969707 6.043893 5.590793 2.744185 3.456864 34 H 4.758963 2.556856 4.535584 2.447858 1.986701 35 H 8.070518 2.588930 4.541881 6.110715 5.812514 36 H 3.758767 6.099528 2.203554 3.376445 3.655548 37 H 2.415730 9.181324 7.671533 5.200167 5.097256 38 H 4.386447 10.879568 8.812606 7.142002 7.050363 39 H 6.740408 12.877528 10.470838 9.422693 9.321203 40 H 7.154216 11.662467 8.234200 9.044577 9.017312 41 H 4.968393 9.380551 5.957679 6.602929 6.610965 42 H 4.911498 6.233862 2.330741 3.303499 4.068048 43 H 3.880596 6.730216 3.885989 2.530413 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007682 6.935783 6.024831 0.000000 10 N 15.554772 14.363872 13.521826 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014116 15.524619 12 C 1.321034 2.207841 1.346899 6.787528 14.301531 13 C 3.595904 2.433411 1.441892 4.662668 12.099465 14 C 4.352333 3.394859 2.483964 3.781496 11.377409 15 C 4.510353 3.316381 2.958694 4.655150 12.075958 16 C 4.499802 3.863973 3.574011 5.584630 12.925216 17 C 5.218978 4.490671 4.566159 6.621957 13.711612 18 C 5.917869 4.711587 5.055307 6.866648 13.694277 19 C 5.901837 4.252472 4.626636 6.161505 12.930499 20 C 5.222014 3.514955 3.597877 5.056833 12.136685 21 C 5.776293 4.608857 3.770340 2.379110 9.932248 22 C 6.738018 5.838736 4.841629 1.342862 8.902522 23 C 8.440370 7.956871 6.791091 2.305574 7.773699 24 C 8.858991 8.014894 6.987437 1.337213 6.858080 25 C 10.281734 9.325378 8.352173 2.437192 5.387105 26 C 11.267747 10.484618 9.431119 3.716163 4.831590 27 C 12.588529 11.709360 10.700494 4.858431 3.508419 28 C 13.005025 11.900454 11.007405 5.060195 2.592689 29 C 12.168095 10.898843 10.104895 4.217125 3.509881 30 C 10.799334 9.576488 8.753916 2.832252 4.831356 31 C 14.409357 13.252998 12.390169 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445883 33 H 2.151464 3.234414 2.133861 6.572164 13.985498 34 H 4.316502 4.223885 3.700490 5.788907 13.148742 35 H 6.750224 5.609120 6.064393 7.794323 14.370647 36 H 6.286598 4.767122 4.184225 2.555249 9.730783 37 H 9.152145 8.850789 7.633205 3.342231 7.710923 38 H 11.107418 10.538958 9.400810 4.075536 5.629970 39 H 13.379750 12.609988 11.553349 5.821203 3.491284 40 H 12.672721 11.249880 10.561320 4.855791 3.492933 41 H 10.215284 8.838105 8.121277 2.471659 5.649576 42 H 4.206875 2.499571 2.052584 4.768015 11.974274 43 H 3.976662 3.231294 2.076979 4.542180 11.801093 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563796 0.000000 16 C 4.365922 3.996517 3.598223 2.565561 1.398677 17 C 4.874001 5.004514 4.741062 3.835808 2.398103 18 C 5.270302 5.757652 5.120948 4.365376 2.801596 19 C 5.105959 5.599884 4.452516 3.869122 2.433917 20 C 4.557790 4.674554 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492087 1.479092 2.432380 22 C 6.832790 5.511584 3.558638 2.568484 3.623116 23 C 8.806762 7.150873 5.608732 4.726773 5.850211 24 C 9.018019 7.588904 5.663292 4.791093 5.769567 25 C 10.383197 9.014005 6.984059 6.162054 7.047036 26 C 11.483556 9.973607 8.098767 7.293739 8.254242 27 C 12.751999 11.297907 9.336211 8.555081 9.452097 28 C 13.025023 11.745192 9.600077 8.841482 9.607139 29 C 12.072580 10.949560 8.686540 7.940470 8.598334 30 C 10.728834 9.580171 7.345164 6.566664 7.266912 31 C 14.399540 13.153288 10.973186 10.236595 10.961718 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186240 34 H 4.510357 3.770171 3.836839 2.794748 2.180994 35 H 6.058942 6.715663 6.196104 5.450860 3.887393 36 H 5.965132 5.257543 2.898516 2.195695 2.671527 37 H 9.627628 7.863189 6.518318 5.672258 6.813100 38 H 11.450079 9.803022 8.139335 7.338535 8.390972 39 H 13.614262 12.077142 10.213852 9.440724 10.382345 40 H 12.469262 11.495540 9.142861 8.436447 8.971720 41 H 10.032961 9.047043 6.716696 5.959253 6.533975 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550477 4.681610 4.983570 4.278508 3.001580 22 C 4.499925 5.668777 6.090596 5.496080 4.297562 23 C 6.443777 7.635978 8.236313 7.802396 6.666589 24 C 6.553985 7.637305 8.006591 7.404602 6.311721 25 C 7.861115 8.855477 9.105998 8.442821 7.428717 26 C 8.979254 10.010493 10.355292 9.762057 8.738466 27 C 10.206571 11.174972 11.429567 10.791933 9.825492 28 C 10.447740 11.314664 11.399047 10.667018 9.783471 29 C 9.510877 10.313171 10.282490 9.478828 8.638427 30 C 8.184695 9.044019 9.080687 8.295737 7.386431 31 C 11.808049 12.627138 12.650800 11.898862 11.068161 32 H 5.022144 5.272516 5.522900 5.428705 5.117089 33 H 4.326488 5.477619 6.377167 6.269668 5.258942 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946942 4.857252 4.848330 3.905026 2.692914 37 H 7.302575 8.501447 9.180690 8.817280 7.695642 38 H 9.020640 10.120519 10.603130 10.099092 9.031816 39 H 11.085650 12.078529 12.393983 11.799255 10.821053 40 H 9.929218 10.633752 10.463090 9.594562 8.846509 41 H 7.523109 8.313505 8.235904 7.376959 6.508099 42 H 4.065663 5.020359 5.102615 4.185225 2.931017 43 H 4.462675 5.698483 6.162560 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024019 4.730659 3.021031 2.508202 1.401752 27 C 7.223569 5.988948 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220161 4.265430 2.794416 29 C 6.476240 5.552761 4.974255 3.757488 2.422286 30 C 5.109648 4.168454 3.799155 2.478752 1.402557 31 C 8.799493 7.748785 6.624669 5.695299 4.224309 32 H 6.611445 7.815417 9.847632 10.014195 11.360388 33 H 4.654047 5.271181 6.595642 7.207330 8.651515 34 H 3.879031 4.603657 6.250448 6.590811 7.961105 35 H 6.020366 7.086596 9.181376 8.919293 9.958109 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241122 2.944462 38 H 6.206907 4.845777 2.715190 2.748222 2.168154 39 H 8.157890 6.876988 5.059205 4.653514 3.405155 40 H 6.958282 6.195206 5.919936 4.625466 3.406385 41 H 4.481708 3.781774 4.074659 2.669610 2.150343 42 H 2.694569 3.884272 6.082671 5.894707 7.090503 43 H 2.764277 3.470899 5.186843 5.365405 6.680063 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429893 2.452390 3.716967 32 H 12.492311 13.744757 13.969752 12.973682 11.643777 33 H 9.496695 10.848691 11.411940 10.726924 9.359051 34 H 8.963610 10.245784 10.627416 9.804450 8.458997 35 H 11.203564 12.232512 12.149236 11.015977 9.868417 36 H 6.254935 7.328239 7.317984 6.226432 4.926345 37 H 2.887015 4.220746 5.270110 5.310316 4.321364 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159131 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291675 9.443242 9.555971 8.539656 7.252165 43 H 7.685618 8.936950 9.298538 8.492758 7.167827 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830322 4.165823 0.000000 34 H 12.014253 5.238752 3.876451 0.000000 35 H 13.357958 6.163872 7.358642 4.263466 0.000000 36 H 8.635851 6.801135 5.435130 4.512533 5.832779 37 H 6.601872 10.683929 7.201702 6.999928 10.110633 38 H 4.578028 12.488280 9.222543 8.875629 11.479533 39 H 2.673873 14.626082 11.561794 11.056300 13.198232 40 H 2.675617 13.320558 11.359744 10.323200 11.138702 41 H 4.594959 10.902160 8.938091 7.912129 9.009910 42 H 10.879799 4.589836 3.830850 4.538330 6.140698 43 H 10.673402 5.132858 2.757833 4.520977 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610172 2.214329 0.000000 39 H 8.328863 4.661464 2.450466 0.000000 40 H 6.550756 6.335734 4.962030 4.307554 0.000000 41 H 4.118719 4.806710 4.304431 4.960357 2.477848 42 H 2.674339 7.055747 8.462834 10.374494 8.879916 43 H 3.312453 6.014282 7.645652 9.756665 9.027407 41 42 43 41 H 0.000000 42 H 6.516961 0.000000 43 H 6.661063 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149173 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6051702231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000034 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2165 1863. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2349. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2453 2027. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000440 -0.000000057 -0.000000145 2 9 -0.000001387 0.000000999 0.000000608 3 9 0.000000198 -0.000000140 -0.000000084 4 8 -0.000000937 -0.000000076 -0.000000220 5 1 -0.000001002 0.000000219 0.000000010 6 7 -0.000001727 -0.000000630 -0.000000798 7 7 -0.000000913 -0.000000557 -0.000000660 8 7 -0.000000956 -0.000000588 -0.000000658 9 7 0.000000487 -0.000000009 0.000000091 10 7 0.000002666 0.000000196 0.000000634 11 6 -0.000001389 -0.000000578 -0.000000741 12 6 -0.000001438 -0.000000603 -0.000000764 13 6 -0.000000522 -0.000000535 -0.000000541 14 6 -0.000000514 -0.000000133 -0.000000182 15 6 -0.000000544 0.000000231 0.000000056 16 6 -0.000000967 0.000000464 0.000000222 17 6 -0.000000982 0.000000713 0.000000448 18 6 -0.000000575 0.000000751 0.000000528 19 6 -0.000000146 0.000000398 0.000000382 20 6 -0.000000144 0.000000222 0.000000132 21 6 -0.000000031 -0.000000079 -0.000000086 22 6 0.000000034 -0.000000037 -0.000000038 23 6 -0.000000015 0.000000003 0.000000014 24 6 0.000000484 0.000000011 0.000000108 25 6 0.000000941 0.000000043 0.000000202 26 6 0.000000956 0.000000049 0.000000201 27 6 0.000001400 0.000000075 0.000000308 28 6 0.000001838 0.000000136 0.000000415 29 6 0.000001833 0.000000125 0.000000418 30 6 0.000001384 0.000000086 0.000000321 31 6 0.000002291 0.000000165 0.000000546 32 1 -0.000001486 -0.000000608 -0.000000779 33 1 -0.000001562 -0.000000585 -0.000000780 34 1 -0.000001281 0.000000469 0.000000181 35 1 -0.000000605 0.000000973 0.000000716 36 1 0.000000306 -0.000000094 -0.000000027 37 1 -0.000000108 -0.000000001 -0.000000015 38 1 0.000000609 0.000000020 0.000000121 39 1 0.000001394 0.000000082 0.000000320 40 1 0.000002179 0.000000151 0.000000509 41 1 0.000001386 0.000000087 0.000000312 42 1 -0.000000185 -0.000000618 -0.000000561 43 1 -0.000000528 -0.000000741 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000754 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 0.000000010 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 80 DE= -3.27D-11 DEPred=-5.18D-12 R= 6.32D+00 Trust test= 6.32D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00330 0.00501 0.00610 0.00993 Eigenvalues --- 0.01131 0.01481 0.01527 0.01700 0.01788 Eigenvalues --- 0.01798 0.01827 0.01885 0.02052 0.02064 Eigenvalues --- 0.02081 0.02116 0.02130 0.02134 0.02170 Eigenvalues --- 0.02174 0.02184 0.02201 0.02218 0.02235 Eigenvalues --- 0.02307 0.02405 0.02417 0.02469 0.02502 Eigenvalues --- 0.02520 0.04120 0.04706 0.04870 0.05238 Eigenvalues --- 0.05482 0.06224 0.06655 0.07104 0.07361 Eigenvalues --- 0.07483 0.08463 0.09344 0.11414 0.12690 Eigenvalues --- 0.14742 0.15650 0.15793 0.15909 0.15983 Eigenvalues --- 0.15997 0.16006 0.16009 0.16037 0.16093 Eigenvalues --- 0.16193 0.16350 0.18676 0.20793 0.22011 Eigenvalues --- 0.22507 0.22954 0.23075 0.23522 0.23786 Eigenvalues --- 0.23915 0.24203 0.24259 0.24723 0.25033 Eigenvalues --- 0.25153 0.25283 0.25496 0.25804 0.26298 Eigenvalues --- 0.27447 0.28443 0.31618 0.33407 0.34344 Eigenvalues --- 0.34376 0.34763 0.34993 0.35236 0.35324 Eigenvalues --- 0.35357 0.35396 0.35442 0.35583 0.35791 Eigenvalues --- 0.35849 0.35998 0.36310 0.36776 0.39849 Eigenvalues --- 0.39924 0.40671 0.41244 0.41763 0.42394 Eigenvalues --- 0.42967 0.43755 0.44838 0.45548 0.45771 Eigenvalues --- 0.46543 0.46590 0.46810 0.47320 0.48624 Eigenvalues --- 0.49262 0.50354 0.51461 0.51879 0.52196 Eigenvalues --- 0.53349 0.54141 0.54258 0.55700 0.57342 Eigenvalues --- 0.59756 0.66156 1.26464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.98468534D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55262 0.44738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 -0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 -0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 0.00000 1.82751 R6 2.66092 0.00000 -0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R12 2.72478 0.00000 -0.00000 0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 0.00000 -0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 -0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 -0.00000 0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 -0.00000 0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 -0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 0.00000 -0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 -0.00000 -0.00000 0.00000 -0.00000 2.65810 R34 2.04423 0.00000 -0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 -0.00000 -0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 -0.00000 0.00000 -0.00000 2.64893 R37 2.65045 0.00000 -0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 -0.00000 -0.00000 0.00000 0.00000 2.61953 R39 2.04925 -0.00000 0.00000 -0.00000 0.00000 2.04925 R40 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 0.00000 -0.00000 0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 -0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 -0.00000 -0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 0.00000 0.00000 -0.00000 0.00000 1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 -0.00000 0.00000 0.00000 1.91556 A6 2.11322 0.00000 0.00000 -0.00000 0.00000 2.11322 A7 2.25391 -0.00000 -0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01043 0.00000 -0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 -0.00000 0.00000 0.00000 2.12130 A12 1.92544 -0.00000 -0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 -0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 -0.00000 0.00000 1.87873 A17 1.90752 -0.00000 -0.00000 0.00000 -0.00000 1.90752 A18 1.92154 0.00000 -0.00000 0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 -0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 0.00000 -0.00000 0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.06789 D59 3.13898 -0.00000 0.00000 -0.00000 0.00000 3.13898 D60 -0.05195 0.00000 0.00000 -0.00000 0.00000 -0.05195 D61 0.05231 0.00000 0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D63 -3.10966 0.00000 -0.00000 0.00000 0.00000 -3.10966 D64 0.08273 -0.00000 -0.00000 0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 -0.00000 0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 -0.00000 0.00000 -0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 -0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 -0.00000 0.00000 -0.03856 D71 0.07740 0.00000 -0.00000 -0.00000 -0.00000 0.07740 D72 -3.12300 0.00000 -0.00000 -0.00000 -0.00000 -3.12300 D73 -3.06783 0.00000 -0.00000 -0.00000 -0.00000 -3.06783 D74 0.01496 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00353 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 -0.00000 -0.00000 -0.00000 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D95 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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 0.000010 0.000004 NO Predicted change in Energy=-1.982408D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190282 5.354457 7.722092 2 9 0 -0.344011 7.429781 1.434611 3 9 0 2.934380 10.161150 4.812043 4 8 0 2.704700 5.928747 5.037165 5 1 0 1.758411 5.737544 4.980422 6 7 0 5.193133 6.071994 1.651747 7 7 0 4.919349 8.139133 2.531007 8 7 0 4.746131 7.191228 3.479999 9 7 0 1.870568 7.727010 8.747129 10 7 0 -0.083974 9.144914 15.957696 11 6 0 5.185170 7.417344 1.457165 12 6 0 4.908819 5.969101 2.937714 13 6 0 4.398255 7.547537 4.833173 14 6 0 2.893240 7.321126 5.129241 15 6 0 2.002714 8.103246 4.109088 16 6 0 1.188289 7.402121 3.213860 17 6 0 0.434964 8.117592 2.294467 18 6 0 0.419851 9.513680 2.277651 19 6 0 1.253691 10.206745 3.140476 20 6 0 2.035004 9.495761 4.012568 21 6 0 2.540028 7.843623 6.467131 22 6 0 2.190744 7.122121 7.591761 23 6 0 1.766271 5.502503 9.344087 24 6 0 1.638432 6.849373 9.728966 25 6 0 1.271642 7.319079 11.074098 26 6 0 1.088854 6.426556 12.139415 27 6 0 0.740177 6.891740 13.397816 28 6 0 0.569739 8.267100 13.607347 29 6 0 0.752320 9.169072 12.548988 30 6 0 1.100402 8.693412 11.295572 31 6 0 0.209348 8.751037 14.903695 32 1 0 5.387083 7.879753 0.500207 33 1 0 4.812956 5.058641 3.511150 34 1 0 1.162587 6.319528 3.176740 35 1 0 -0.287908 10.011834 1.614661 36 1 0 2.549580 8.921496 6.592727 37 1 0 1.620477 4.619412 9.951617 38 1 0 1.220930 5.359267 12.000088 39 1 0 0.600832 6.196380 14.218083 40 1 0 0.620317 10.232790 12.714074 41 1 0 1.242809 9.382998 10.471288 42 1 0 4.653377 8.595541 4.974122 43 1 0 4.975038 6.932535 5.528052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089572 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801789 4.456078 4.580343 0.967078 0.000000 6 N 6.810364 5.705322 5.640092 4.204031 4.794710 7 N 6.492272 5.422935 3.637551 4.008903 4.664632 8 N 5.282182 5.490908 3.725215 2.861130 3.645674 9 N 2.604213 7.646282 4.747802 4.206347 4.261295 10 N 9.346923 14.626322 11.591754 11.720854 11.640666 11 C 7.243906 5.529241 4.883619 4.602722 5.194010 12 C 5.537012 5.655540 4.998480 3.044251 3.761827 13 C 4.246246 5.835511 2.995722 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543657 3.621257 2.365822 2.466284 2.532875 16 C 5.051839 2.348283 3.635280 2.791913 2.493311 17 C 6.338389 1.348791 4.094069 4.179131 3.824983 18 C 7.076404 2.374202 3.628390 5.068254 4.832796 19 C 6.738925 3.629622 2.370850 4.899400 4.859414 20 C 5.561931 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815084 2.875023 2.395552 2.693845 22 C 1.772462 6.665594 4.185155 2.866052 2.987149 23 C 1.683024 8.409965 6.603551 4.428534 4.369998 24 C 2.562588 8.547707 6.068235 4.898722 4.878446 25 C 3.992441 9.774574 7.074984 6.358556 6.314355 26 C 4.677102 10.846769 8.428733 7.300735 7.223173 27 C 6.056392 12.024277 9.445584 8.642175 8.556956 28 C 6.763570 12.235667 9.302489 9.136409 9.068375 29 C 6.318065 11.302940 8.099748 8.410646 8.370830 30 C 5.010611 10.045977 6.895932 7.027432 7.003660 31 C 8.187568 13.545042 10.547779 10.561274 10.485804 32 H 8.291700 5.824176 5.460079 5.620107 6.150500 33 H 4.969704 6.043893 5.590793 2.744185 3.456865 34 H 4.758965 2.556856 4.535584 2.447857 1.986701 35 H 8.070520 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099529 2.203553 3.376445 3.655548 37 H 2.415730 9.181329 7.671533 5.200167 5.097257 38 H 4.386447 10.879586 8.812603 7.142001 7.050368 39 H 6.740407 12.877546 10.470837 9.422693 9.321208 40 H 7.154216 11.662464 8.234204 9.044577 9.017310 41 H 4.968393 9.380544 5.957683 6.602929 6.610961 42 H 4.911497 6.233861 2.330741 3.303499 4.068048 43 H 3.880594 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007681 6.935782 6.024830 0.000000 10 N 15.554770 14.363871 13.521824 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014115 15.524618 12 C 1.321034 2.207841 1.346899 6.787526 14.301528 13 C 3.595904 2.433411 1.441892 4.662667 12.099463 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655152 12.075962 16 C 4.499801 3.863972 3.574010 5.584633 12.925221 17 C 5.218978 4.490670 4.566158 6.621961 13.711620 18 C 5.917869 4.711586 5.055306 6.866652 13.694286 19 C 5.901837 4.252472 4.626636 6.161508 12.930505 20 C 5.222015 3.514955 3.597877 5.056835 12.136689 21 C 5.776293 4.608857 3.770340 2.379110 9.932249 22 C 6.738017 5.838735 4.841628 1.342862 8.902522 23 C 8.440367 7.956870 6.791089 2.305574 7.773698 24 C 8.858989 8.014893 6.987435 1.337213 6.858080 25 C 10.281732 9.325377 8.352171 2.437192 5.387105 26 C 11.267742 10.484613 9.431113 3.716163 4.831590 27 C 12.588524 11.709355 10.700488 4.858431 3.508419 28 C 13.005023 11.900453 11.007403 5.060195 2.592689 29 C 12.168096 10.898845 10.104897 4.217126 3.509881 30 C 10.799335 9.576491 8.753918 2.832252 4.831356 31 C 14.409355 13.252997 12.390167 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572162 13.985494 34 H 4.316501 4.223883 3.700489 5.788910 13.148747 35 H 6.750224 5.609119 6.064393 7.794327 14.370657 36 H 6.286598 4.767123 4.184225 2.555249 9.730784 37 H 9.152142 8.850788 7.633203 3.342231 7.710921 38 H 11.107409 10.538949 9.400800 4.075535 5.629970 39 H 13.379743 12.609981 11.553341 5.821203 3.491284 40 H 12.672725 11.249885 10.561325 4.855792 3.492933 41 H 10.215288 8.838111 8.121284 2.471660 5.649576 42 H 4.206875 2.499571 2.052584 4.768013 11.974273 43 H 3.976661 3.231294 2.076979 4.542177 11.801089 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563796 0.000000 16 C 4.365921 3.996517 3.598223 2.565561 1.398677 17 C 4.874000 5.004513 4.741062 3.835808 2.398103 18 C 5.270302 5.757652 5.120948 4.365376 2.801596 19 C 5.105959 5.599884 4.452516 3.869121 2.433917 20 C 4.557790 4.674555 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492086 1.479092 2.432381 22 C 6.832790 5.511583 3.558637 2.568484 3.623117 23 C 8.806760 7.150870 5.608730 4.726773 5.850213 24 C 9.018017 7.588901 5.663290 4.791093 5.769569 25 C 10.383196 9.014003 6.984057 6.162054 7.047038 26 C 11.483551 9.973600 8.098760 7.293738 8.254247 27 C 12.751995 11.297901 9.336205 8.555080 9.452101 28 C 13.025022 11.745190 9.600075 8.841482 9.607142 29 C 12.072582 10.949561 8.686542 7.940471 8.598336 30 C 10.728837 9.580173 7.345167 6.566665 7.266913 31 C 14.399539 13.153285 10.973184 10.236595 10.961721 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510356 3.770170 3.836838 2.794748 2.180994 35 H 6.058941 6.715663 6.196104 5.450860 3.887393 36 H 5.965132 5.257544 2.898516 2.195695 2.671527 37 H 9.627626 7.863186 6.518316 5.672257 6.813102 38 H 11.450070 9.803012 8.139324 7.338533 8.390977 39 H 13.614255 12.077133 10.213843 9.440723 10.382350 40 H 12.469267 11.495543 9.142867 8.436449 8.971720 41 H 10.032967 9.047048 6.716704 5.959254 6.533974 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550478 4.681611 4.983571 4.278509 3.001581 22 C 4.499927 5.668779 6.090598 5.496082 4.297563 23 C 6.443780 7.635982 8.236316 7.802399 6.666590 24 C 6.553989 7.637309 8.006595 7.404605 6.311723 25 C 7.861119 8.855483 9.106004 8.442825 7.428719 26 C 8.979262 10.010504 10.355303 9.762065 8.738470 27 C 10.206579 11.174983 11.429578 10.791940 9.825496 28 C 10.447745 11.314671 11.399054 10.667024 9.783475 29 C 9.510878 10.313173 10.282493 9.478831 8.638429 30 C 8.184695 9.044019 9.080688 8.295738 7.386433 31 C 11.808054 12.627145 12.650807 11.898868 11.068165 32 H 5.022143 5.272515 5.522899 5.428705 5.117089 33 H 4.326488 5.477619 6.377167 6.269669 5.258943 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946943 4.857253 4.848331 3.905027 2.692915 37 H 7.302577 8.501451 9.180693 8.817283 7.695643 38 H 9.020650 10.120533 10.603144 10.099101 9.031820 39 H 11.085660 12.078543 12.393997 11.799264 10.821058 40 H 9.929217 10.633750 10.463089 9.594562 8.846511 41 H 7.523106 8.313500 8.235899 7.376957 6.508099 42 H 4.065662 5.020358 5.102615 4.185224 2.931017 43 H 4.462675 5.698482 6.162559 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024018 4.730658 3.021031 2.508202 1.401752 27 C 7.223569 5.988947 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220160 4.265430 2.794416 29 C 6.476241 5.552762 4.974255 3.757488 2.422286 30 C 5.109649 4.168455 3.799155 2.478752 1.402557 31 C 8.799493 7.748785 6.624668 5.695298 4.224309 32 H 6.611445 7.815416 9.847630 10.014193 11.360387 33 H 4.654047 5.271179 6.595639 7.207327 8.651512 34 H 3.879031 4.603659 6.250451 6.590814 7.961109 35 H 6.020367 7.086599 9.181380 8.919298 9.958116 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241121 2.944461 38 H 6.206905 4.845776 2.715190 2.748221 2.168154 39 H 8.157889 6.876988 5.059205 4.653513 3.405155 40 H 6.958283 6.195207 5.919935 4.625466 3.406385 41 H 4.481711 3.781775 4.074658 2.669610 2.150343 42 H 2.694569 3.884271 6.082669 5.894705 7.090501 43 H 2.764276 3.470897 5.186839 5.365402 6.680058 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492307 13.744753 13.969752 12.973684 11.643779 33 H 9.496688 10.848684 11.411936 10.726925 9.359052 34 H 8.963618 10.245792 10.627421 9.804450 8.458997 35 H 11.203577 12.232525 12.149245 11.015980 9.868418 36 H 6.254934 7.328239 7.317984 6.226434 4.926347 37 H 2.887014 4.220745 5.270108 5.310314 4.321362 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291668 9.443236 9.555969 8.539659 7.252169 43 H 7.685607 8.936940 9.298533 8.492760 7.167830 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830319 4.165823 0.000000 34 H 12.014257 5.238750 3.876450 0.000000 35 H 13.357967 6.163871 7.358642 4.263466 0.000000 36 H 8.635851 6.801136 5.435130 4.512533 5.832779 37 H 6.601870 10.683928 7.201698 6.999931 10.110637 38 H 4.578028 12.488273 9.222532 8.875640 11.479550 39 H 2.673873 14.626076 11.561784 11.056311 13.198250 40 H 2.675617 13.320563 11.359747 10.323198 11.138701 41 H 4.594959 10.902166 8.938095 7.912125 9.009904 42 H 10.879798 4.589836 3.830850 4.538329 6.140697 43 H 10.673398 5.132858 2.757833 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610170 2.214330 0.000000 39 H 8.328862 4.661463 2.450466 0.000000 40 H 6.550759 6.335732 4.962030 4.307555 0.000000 41 H 4.118722 4.806709 4.304431 4.960357 2.477848 42 H 2.674339 7.055746 8.462823 10.374484 8.879922 43 H 3.312452 6.014278 7.645636 9.756651 9.027413 41 42 43 41 H 0.000000 42 H 6.516971 0.000000 43 H 6.661072 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149174 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6051228244 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2673 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1735 546. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 2 cycles NFock= 2 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 -0.000000435 -0.000000047 -0.000000142 2 9 -0.000001394 0.000000997 0.000000605 3 9 0.000000164 -0.000000171 -0.000000120 4 8 -0.000000950 -0.000000075 -0.000000220 5 1 -0.000000989 0.000000225 0.000000010 6 7 -0.000001737 -0.000000634 -0.000000772 7 7 -0.000000907 -0.000000527 -0.000000697 8 7 -0.000000952 -0.000000613 -0.000000643 9 7 0.000000490 -0.000000001 0.000000080 10 7 0.000002656 0.000000209 0.000000666 11 6 -0.000001392 -0.000000573 -0.000000737 12 6 -0.000001429 -0.000000626 -0.000000793 13 6 -0.000000526 -0.000000525 -0.000000509 14 6 -0.000000515 -0.000000166 -0.000000163 15 6 -0.000000541 0.000000277 0.000000053 16 6 -0.000000974 0.000000449 0.000000223 17 6 -0.000000989 0.000000693 0.000000438 18 6 -0.000000576 0.000000764 0.000000524 19 6 -0.000000124 0.000000400 0.000000408 20 6 -0.000000114 0.000000250 0.000000161 21 6 -0.000000034 -0.000000069 -0.000000079 22 6 0.000000044 -0.000000035 -0.000000071 23 6 -0.000000011 0.000000005 0.000000018 24 6 0.000000460 0.000000000 0.000000124 25 6 0.000000952 0.000000036 0.000000196 26 6 0.000000944 0.000000051 0.000000207 27 6 0.000001378 0.000000139 0.000000320 28 6 0.000001824 0.000000171 0.000000462 29 6 0.000001832 0.000000082 0.000000482 30 6 0.000001388 0.000000101 0.000000349 31 6 0.000002336 0.000000103 0.000000391 32 1 -0.000001489 -0.000000607 -0.000000778 33 1 -0.000001561 -0.000000576 -0.000000781 34 1 -0.000001280 0.000000467 0.000000180 35 1 -0.000000614 0.000000976 0.000000714 36 1 0.000000307 -0.000000103 -0.000000031 37 1 -0.000000109 -0.000000007 -0.000000009 38 1 0.000000590 0.000000011 0.000000113 39 1 0.000001375 0.000000079 0.000000301 40 1 0.000002206 0.000000138 0.000000503 41 1 0.000001409 0.000000092 0.000000311 42 1 -0.000000184 -0.000000616 -0.000000565 43 1 -0.000000528 -0.000000740 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002656 RMS 0.000000755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000023 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 81 DE= 4.09D-12 DEPred=-1.98D-12 R=-2.06D+00 Trust test=-2.06D+00 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00030 0.00362 0.00499 0.00653 0.00999 Eigenvalues --- 0.01143 0.01484 0.01529 0.01701 0.01787 Eigenvalues --- 0.01818 0.01843 0.01885 0.02054 0.02065 Eigenvalues --- 0.02095 0.02112 0.02130 0.02133 0.02170 Eigenvalues --- 0.02174 0.02182 0.02202 0.02216 0.02228 Eigenvalues --- 0.02310 0.02410 0.02417 0.02472 0.02505 Eigenvalues --- 0.02519 0.04113 0.04713 0.04875 0.05261 Eigenvalues --- 0.05486 0.06290 0.06659 0.07236 0.07369 Eigenvalues --- 0.07483 0.08462 0.09364 0.11492 0.12716 Eigenvalues --- 0.14798 0.15664 0.15830 0.15912 0.15984 Eigenvalues --- 0.15997 0.16006 0.16008 0.16038 0.16094 Eigenvalues --- 0.16189 0.16385 0.18730 0.20966 0.22015 Eigenvalues --- 0.22508 0.22987 0.23094 0.23505 0.23785 Eigenvalues --- 0.23923 0.24204 0.24256 0.24730 0.25023 Eigenvalues --- 0.25155 0.25285 0.25497 0.25802 0.26273 Eigenvalues --- 0.27465 0.28447 0.31631 0.33442 0.34361 Eigenvalues --- 0.34385 0.34763 0.34994 0.35237 0.35324 Eigenvalues --- 0.35359 0.35403 0.35442 0.35584 0.35791 Eigenvalues --- 0.35852 0.36004 0.36281 0.36746 0.39854 Eigenvalues --- 0.39966 0.40600 0.41238 0.41761 0.42393 Eigenvalues --- 0.42975 0.43771 0.44864 0.45550 0.45778 Eigenvalues --- 0.46549 0.46556 0.46823 0.47313 0.48621 Eigenvalues --- 0.49271 0.50379 0.51484 0.51813 0.52192 Eigenvalues --- 0.53383 0.54124 0.54262 0.55701 0.57339 Eigenvalues --- 0.59796 0.66185 1.26450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-9.72435735D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31108 0.68892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 -0.00000 0.00000 -0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18046 R3 2.54885 0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 -0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 -0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 0.00000 -0.00000 0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 -0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 0.00000 -0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 -0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 -0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 0.00000 2.05074 R33 2.65810 -0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 0.00000 0.00000 0.00000 2.04423 R35 2.78023 -0.00000 0.00000 -0.00000 0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 -0.00000 -0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 -0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 -0.00000 -0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 -0.00000 0.00000 0.00000 2.04909 R42 2.65034 -0.00000 -0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 -0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 A1 1.55400 0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 0.00000 -0.00000 0.00000 0.00000 1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 -0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 -0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 -0.00000 0.00000 -0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 0.00000 2.15142 A11 2.12130 -0.00000 -0.00000 0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 -0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 -0.00000 0.00000 1.92154 A19 1.88471 0.00000 -0.00000 0.00000 -0.00000 1.88471 A20 1.91355 0.00000 -0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 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0.00000 -0.00000 -0.00000 0.06789 D59 3.13898 0.00000 -0.00000 0.00000 -0.00000 3.13898 D60 -0.05195 0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 0.00000 0.00000 0.00000 0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 0.00000 -0.00000 -3.13863 D63 -3.10966 -0.00000 -0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 -0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 -0.00000 0.00000 0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 0.00000 0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12300 0.00000 0.00000 0.00000 0.00000 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D77 -3.13072 -0.00000 -0.00000 -0.00000 -0.00000 -3.13073 D78 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D79 -3.08420 -0.00000 -0.00001 -0.00000 -0.00001 -3.08421 D80 0.05769 -0.00000 -0.00001 0.00000 -0.00001 0.05768 D81 0.06790 -0.00000 -0.00001 0.00000 -0.00001 0.06789 D82 -3.07339 -0.00000 -0.00001 0.00000 -0.00001 -3.07340 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00762 -0.00000 -0.00000 -0.00000 -0.00000 0.00762 D85 0.00241 0.00000 -0.00000 -0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 -0.00000 -0.00000 -0.00000 -3.13427 D87 3.13911 0.00000 -0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 -0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D93 3.13599 0.00000 0.00000 0.00000 0.00000 3.13599 D94 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.340968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190287 5.354457 7.722093 2 9 0 -0.344015 7.429777 1.434616 3 9 0 2.934379 10.161150 4.812042 4 8 0 2.704704 5.928746 5.037166 5 1 0 1.758416 5.737542 4.980423 6 7 0 5.193133 6.071997 1.651745 7 7 0 4.919347 8.139136 2.531005 8 7 0 4.746132 7.191230 3.479997 9 7 0 1.870570 7.727010 8.747129 10 7 0 -0.083979 9.144916 15.957693 11 6 0 5.185168 7.417347 1.457162 12 6 0 4.908820 5.969103 2.937711 13 6 0 4.398257 7.547539 4.833171 14 6 0 2.893243 7.321126 5.129241 15 6 0 2.002714 8.103245 4.109089 16 6 0 1.188288 7.402119 3.213863 17 6 0 0.434961 8.117588 2.294470 18 6 0 0.419847 9.513676 2.277654 19 6 0 1.253687 10.206742 3.140478 20 6 0 2.035002 9.495760 4.012569 21 6 0 2.540031 7.843623 6.467131 22 6 0 2.190747 7.122121 7.591762 23 6 0 1.766275 5.502502 9.344088 24 6 0 1.638434 6.849373 9.728966 25 6 0 1.271642 7.319079 11.074098 26 6 0 1.088841 6.426555 12.139412 27 6 0 0.740163 6.891739 13.397812 28 6 0 0.569737 8.267101 13.607345 29 6 0 0.752331 9.169073 12.548989 30 6 0 1.100413 8.693413 11.295574 31 6 0 0.209345 8.751039 14.903693 32 1 0 5.387079 7.879756 0.500204 33 1 0 4.812960 5.058643 3.511148 34 1 0 1.162587 6.319526 3.176743 35 1 0 -0.287914 10.011829 1.614666 36 1 0 2.549582 8.921495 6.592727 37 1 0 1.620483 4.619411 9.951618 38 1 0 1.220908 5.359265 12.000083 39 1 0 0.600808 6.196379 14.218078 40 1 0 0.620336 10.232792 12.714077 41 1 0 1.242830 9.383000 10.471292 42 1 0 4.653378 8.595543 4.974120 43 1 0 4.975041 6.932538 5.528050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089570 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801789 4.456077 4.580344 0.967078 0.000000 6 N 6.810366 5.705324 5.640091 4.204031 4.794710 7 N 6.492272 5.422936 3.637550 4.008903 4.664632 8 N 5.282183 5.490909 3.725214 2.861130 3.645674 9 N 2.604213 7.646279 4.747803 4.206347 4.261294 10 N 9.346923 14.626315 11.591754 11.720854 11.640664 11 C 7.243907 5.529243 4.883618 4.602722 5.194010 12 C 5.537014 5.655541 4.998479 3.044251 3.761827 13 C 4.246247 5.835511 2.995722 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543657 3.621257 2.365822 2.466284 2.532875 16 C 5.051838 2.348283 3.635280 2.791913 2.493311 17 C 6.338387 1.348791 4.094069 4.179131 3.824983 18 C 7.076403 2.374202 3.628390 5.068254 4.832796 19 C 6.738924 3.629622 2.370850 4.899400 4.859414 20 C 5.561931 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815083 2.875023 2.395552 2.693845 22 C 1.772462 6.665592 4.185155 2.866052 2.987148 23 C 1.683024 8.409962 6.603552 4.428534 4.369997 24 C 2.562588 8.547702 6.068235 4.898722 4.878445 25 C 3.992441 9.774569 7.074984 6.358556 6.314354 26 C 4.677102 10.846759 8.428734 7.300735 7.223170 27 C 6.056392 12.024267 9.445585 8.642175 8.556953 28 C 6.763570 12.235661 9.302489 9.136409 9.068374 29 C 6.318065 11.302938 8.099747 8.410646 8.370830 30 C 5.010611 10.045976 6.895931 7.027432 7.003661 31 C 8.187569 13.545035 10.547779 10.561274 10.485803 32 H 8.291701 5.824178 5.460077 5.620107 6.150500 33 H 4.969706 6.043893 5.590793 2.744185 3.456864 34 H 4.758963 2.556856 4.535584 2.447858 1.986701 35 H 8.070518 2.588931 4.541881 6.110715 5.812514 36 H 3.758767 6.099528 2.203554 3.376445 3.655548 37 H 2.415730 9.181325 7.671534 5.200167 5.097256 38 H 4.386447 10.879573 8.812605 7.142001 7.050364 39 H 6.740407 12.877533 10.470838 9.422693 9.321204 40 H 7.154216 11.662466 8.234202 9.044577 9.017311 41 H 4.968393 9.380548 5.957681 6.602929 6.610963 42 H 4.911498 6.233862 2.330741 3.303499 4.068048 43 H 3.880595 6.730216 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007682 6.935783 6.024831 0.000000 10 N 15.554771 14.363872 13.521825 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014116 15.524619 12 C 1.321034 2.207841 1.346899 6.787527 14.301530 13 C 3.595904 2.433411 1.441892 4.662668 12.099465 14 C 4.352333 3.394859 2.483964 3.781496 11.377409 15 C 4.510353 3.316381 2.958694 4.655150 12.075959 16 C 4.499802 3.863973 3.574011 5.584631 12.925217 17 C 5.218979 4.490671 4.566159 6.621958 13.711614 18 C 5.917869 4.711587 5.055307 6.866649 13.694280 19 C 5.901837 4.252472 4.626636 6.161506 12.930500 20 C 5.222015 3.514955 3.597877 5.056834 12.136687 21 C 5.776293 4.608857 3.770340 2.379110 9.932249 22 C 6.738018 5.838736 4.841629 1.342862 8.902522 23 C 8.440369 7.956871 6.791090 2.305574 7.773699 24 C 8.858990 8.014894 6.987436 1.337213 6.858080 25 C 10.281733 9.325378 8.352172 2.437192 5.387105 26 C 11.267746 10.484617 9.431117 3.716163 4.831590 27 C 12.588527 11.709358 10.700492 4.858431 3.508419 28 C 13.005025 11.900454 11.007405 5.060195 2.592689 29 C 12.168095 10.898844 10.104896 4.217126 3.509881 30 C 10.799334 9.576489 8.753917 2.832252 4.831356 31 C 14.409356 13.252998 12.390168 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445883 33 H 2.151464 3.234414 2.133861 6.572163 13.985497 34 H 4.316502 4.223885 3.700490 5.788907 13.148743 35 H 6.750225 5.609120 6.064393 7.794324 14.370649 36 H 6.286598 4.767123 4.184225 2.555249 9.730784 37 H 9.152144 8.850789 7.633205 3.342231 7.710922 38 H 11.107415 10.538955 9.400807 4.075536 5.629970 39 H 13.379748 12.609986 11.553346 5.821203 3.491284 40 H 12.672722 11.249882 10.561322 4.855791 3.492933 41 H 10.215285 8.838107 8.121280 2.471659 5.649576 42 H 4.206875 2.499571 2.052584 4.768014 11.974274 43 H 3.976661 3.231294 2.076979 4.542179 11.801092 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563796 0.000000 16 C 4.365922 3.996518 3.598223 2.565561 1.398677 17 C 4.874001 5.004514 4.741062 3.835808 2.398103 18 C 5.270302 5.757652 5.120948 4.365376 2.801596 19 C 5.105959 5.599884 4.452516 3.869121 2.433917 20 C 4.557790 4.674554 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492087 1.479092 2.432380 22 C 6.832790 5.511583 3.558638 2.568484 3.623116 23 C 8.806762 7.150872 5.608732 4.726773 5.850211 24 C 9.018018 7.588903 5.663292 4.791093 5.769568 25 C 10.383197 9.014005 6.984059 6.162054 7.047037 26 C 11.483554 9.973605 8.098765 7.293739 8.254244 27 C 12.751998 11.297906 9.336209 8.555080 9.452098 28 C 13.025023 11.745192 9.600077 8.841482 9.607140 29 C 12.072581 10.949560 8.686541 7.940471 8.598335 30 C 10.728835 9.580172 7.345165 6.566664 7.266912 31 C 14.399539 13.153287 10.973186 10.236595 10.961719 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510357 3.770172 3.836839 2.794748 2.180994 35 H 6.058942 6.715663 6.196104 5.450860 3.887393 36 H 5.965132 5.257544 2.898516 2.195695 2.671527 37 H 9.627627 7.863188 6.518317 5.672258 6.813101 38 H 11.450076 9.803019 8.139332 7.338534 8.390973 39 H 13.614260 12.077139 10.213850 9.440724 10.382347 40 H 12.469264 11.495541 9.142863 8.436447 8.971720 41 H 10.032963 9.047044 6.716699 5.959253 6.533975 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550478 4.681610 4.983570 4.278508 3.001580 22 C 4.499925 5.668777 6.090596 5.496080 4.297562 23 C 6.443778 7.635979 8.236314 7.802397 6.666589 24 C 6.553986 7.637306 8.006592 7.404603 6.311722 25 C 7.861116 8.855479 9.106000 8.442822 7.428718 26 C 8.979257 10.010496 10.355295 9.762060 8.738468 27 C 10.206573 11.174974 11.429570 10.791935 9.825493 28 C 10.447741 11.314666 11.399049 10.667020 9.783473 29 C 9.510877 10.313171 10.282491 9.478829 8.638428 30 C 8.184694 9.044018 9.080687 8.295737 7.386432 31 C 11.808050 12.627140 12.650802 11.898864 11.068162 32 H 5.022144 5.272516 5.522900 5.428705 5.117089 33 H 4.326488 5.477620 6.377167 6.269668 5.258942 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946942 4.857252 4.848330 3.905026 2.692914 37 H 7.302575 8.501448 9.180691 8.817281 7.695642 38 H 9.020642 10.120523 10.603134 10.099095 9.031817 39 H 11.085652 12.078533 12.393987 11.799258 10.821055 40 H 9.929217 10.633751 10.463090 9.594562 8.846510 41 H 7.523108 8.313503 8.235902 7.376958 6.508099 42 H 4.065663 5.020358 5.102615 4.185224 2.931017 43 H 4.462675 5.698483 6.162560 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024019 4.730659 3.021031 2.508202 1.401752 27 C 7.223569 5.988948 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220160 4.265430 2.794416 29 C 6.476240 5.552761 4.974255 3.757488 2.422286 30 C 5.109648 4.168455 3.799155 2.478752 1.402557 31 C 8.799493 7.748785 6.624668 5.695299 4.224309 32 H 6.611445 7.815417 9.847631 10.014194 11.360388 33 H 4.654047 5.271180 6.595641 7.207329 8.651514 34 H 3.879031 4.603657 6.250449 6.590812 7.961106 35 H 6.020366 7.086597 9.181377 8.919295 9.958111 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241122 2.944462 38 H 6.206906 4.845776 2.715190 2.748222 2.168154 39 H 8.157890 6.876988 5.059205 4.653514 3.405155 40 H 6.958282 6.195206 5.919936 4.625466 3.406385 41 H 4.481709 3.781774 4.074659 2.669610 2.150343 42 H 2.694569 3.884272 6.082671 5.894706 7.090502 43 H 2.764277 3.470899 5.186842 5.365404 6.680062 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429893 2.452390 3.716967 32 H 12.492310 13.744756 13.969752 12.973683 11.643778 33 H 9.496693 10.848688 11.411938 10.726924 9.359051 34 H 8.963611 10.245786 10.627417 9.804449 8.458997 35 H 11.203568 12.232516 12.149239 11.015978 9.868417 36 H 6.254935 7.328239 7.317984 6.226433 4.926346 37 H 2.887014 4.220745 5.270109 5.310315 4.321363 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159131 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291673 9.443240 9.555971 8.539657 7.252166 43 H 7.685615 8.936947 9.298537 8.492759 7.167828 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830321 4.165823 0.000000 34 H 12.014253 5.238751 3.876451 0.000000 35 H 13.357960 6.163871 7.358642 4.263466 0.000000 36 H 8.635851 6.801136 5.435129 4.512533 5.832779 37 H 6.601871 10.683929 7.201700 6.999928 10.110634 38 H 4.578028 12.488278 9.222539 8.875632 11.479538 39 H 2.673873 14.626080 11.561791 11.056303 13.198237 40 H 2.675617 13.320560 11.359745 10.323199 11.138701 41 H 4.594959 10.902162 8.938092 7.912128 9.009908 42 H 10.879799 4.589836 3.830850 4.538330 6.140697 43 H 10.673401 5.132858 2.757833 4.520977 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610171 2.214329 0.000000 39 H 8.328862 4.661463 2.450466 0.000000 40 H 6.550757 6.335733 4.962030 4.307554 0.000000 41 H 4.118720 4.806710 4.304431 4.960357 2.477848 42 H 2.674339 7.055747 8.462831 10.374491 8.879918 43 H 3.312452 6.014281 7.645647 9.756661 9.027409 41 42 43 41 H 0.000000 42 H 6.516964 0.000000 43 H 6.661067 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149173 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6051578615 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000010 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3406 2702. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1951. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3406 2702. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000465 -0.000000047 -0.000000038 2 9 -0.000001392 0.000000986 0.000000595 3 9 0.000000248 -0.000000086 -0.000000032 4 8 -0.000000952 -0.000000056 -0.000000212 5 1 -0.000000997 0.000000207 0.000000000 6 7 -0.000001723 -0.000000611 -0.000000832 7 7 -0.000000914 -0.000000595 -0.000000641 8 7 -0.000000962 -0.000000569 -0.000000644 9 7 0.000000495 -0.000000101 0.000000084 10 7 0.000002671 0.000000187 0.000000610 11 6 -0.000001384 -0.000000598 -0.000000752 12 6 -0.000001441 -0.000000569 -0.000000752 13 6 -0.000000513 -0.000000533 -0.000000548 14 6 -0.000000546 -0.000000093 -0.000000148 15 6 -0.000000505 0.000000076 0.000000102 16 6 -0.000000941 0.000000487 0.000000237 17 6 -0.000000997 0.000000683 0.000000451 18 6 -0.000000675 0.000000543 0.000000436 19 6 -0.000000171 0.000000912 0.000000338 20 6 -0.000000102 -0.000000021 0.000000191 21 6 -0.000000060 -0.000000122 -0.000000012 22 6 0.000000041 0.000000018 -0.000000042 23 6 0.000000011 -0.000000002 -0.000000078 24 6 0.000000492 0.000000081 0.000000021 25 6 0.000000945 0.000000040 0.000000199 26 6 0.000000953 0.000000052 0.000000181 27 6 0.000001397 0.000000040 0.000000307 28 6 0.000001846 0.000000105 0.000000399 29 6 0.000001845 0.000000152 0.000000382 30 6 0.000001399 0.000000068 0.000000299 31 6 0.000002269 0.000000198 0.000000632 32 1 -0.000001486 -0.000000610 -0.000000775 33 1 -0.000001563 -0.000000597 -0.000000775 34 1 -0.000001282 0.000000485 0.000000182 35 1 -0.000000599 0.000000992 0.000000712 36 1 0.000000309 -0.000000129 -0.000000037 37 1 -0.000000103 0.000000032 -0.000000036 38 1 0.000000612 0.000000029 0.000000129 39 1 0.000001398 0.000000087 0.000000323 40 1 0.000002173 0.000000163 0.000000516 41 1 0.000001379 0.000000082 0.000000323 42 1 -0.000000182 -0.000000631 -0.000000563 43 1 -0.000000529 -0.000000737 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002671 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000035 Search for a local minimum. Step number 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 82 DE= 3.18D-12 DEPred=-3.34D-12 R=-9.53D-01 Trust test=-9.53D-01 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00042 0.00332 0.00503 0.00583 0.00990 Eigenvalues --- 0.01125 0.01478 0.01526 0.01700 0.01782 Eigenvalues --- 0.01788 0.01826 0.01889 0.02051 0.02064 Eigenvalues --- 0.02080 0.02119 0.02130 0.02135 0.02170 Eigenvalues --- 0.02174 0.02185 0.02201 0.02219 0.02239 Eigenvalues --- 0.02308 0.02405 0.02418 0.02467 0.02502 Eigenvalues --- 0.02521 0.04123 0.04709 0.04872 0.05251 Eigenvalues --- 0.05480 0.06184 0.06653 0.07106 0.07359 Eigenvalues --- 0.07485 0.08463 0.09342 0.11526 0.12689 Eigenvalues --- 0.14707 0.15643 0.15781 0.15907 0.15982 Eigenvalues --- 0.15996 0.16006 0.16009 0.16038 0.16094 Eigenvalues --- 0.16198 0.16340 0.18664 0.20683 0.22010 Eigenvalues --- 0.22512 0.22965 0.23076 0.23529 0.23787 Eigenvalues --- 0.23910 0.24209 0.24252 0.24718 0.25041 Eigenvalues --- 0.25154 0.25285 0.25500 0.25802 0.26295 Eigenvalues --- 0.27441 0.28443 0.31635 0.33397 0.34354 Eigenvalues --- 0.34376 0.34769 0.34994 0.35236 0.35324 Eigenvalues --- 0.35356 0.35393 0.35442 0.35585 0.35795 Eigenvalues --- 0.35854 0.35996 0.36330 0.36788 0.39854 Eigenvalues --- 0.39907 0.40690 0.41227 0.41776 0.42394 Eigenvalues --- 0.42973 0.43699 0.44825 0.45556 0.45789 Eigenvalues --- 0.46537 0.46623 0.46810 0.47318 0.48628 Eigenvalues --- 0.49281 0.50330 0.51440 0.51920 0.52210 Eigenvalues --- 0.53375 0.54148 0.54276 0.55726 0.57328 Eigenvalues --- 0.59763 0.66154 1.26463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.03686614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66552 0.33448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18046 -0.00000 -0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 -0.00000 0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 -0.00000 0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 -0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 -0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 -0.00000 -0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 0.00000 -0.00000 0.00000 2.62167 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 -0.00000 0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 -0.00000 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1.78568 0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 0.00000 -0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 -0.00000 -0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 -0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 -0.00000 -0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 0.00000 -0.00000 0.00000 -0.00000 1.92154 A19 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 -0.00000 0.00000 -0.00000 1.83577 A22 1.95590 0.00000 -0.00000 0.00000 0.00000 1.95590 A23 1.95679 0.00000 -0.00000 -0.00000 -0.00000 1.95679 A24 1.93388 -0.00000 -0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 0.00000 -0.00000 -0.00000 -0.00000 1.93151 A26 1.85189 0.00000 0.00000 0.00000 0.00000 1.85190 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 0.00000 -0.00000 -0.00000 -0.00000 2.05914 A30 2.07354 0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 -0.00000 -0.00000 0.00000 0.00000 2.13718 A32 2.07109 -0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 A34 2.08972 -0.00000 -0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A37 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 A38 2.14214 -0.00000 -0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 -0.00000 -0.00000 -0.00000 -0.00000 2.07150 A40 2.04603 -0.00000 -0.00000 -0.00000 -0.00000 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0.06789 -0.00000 0.00000 -0.00000 -0.00000 0.06789 D59 3.13898 -0.00000 0.00000 0.00000 0.00000 3.13898 D60 -0.05195 0.00000 0.00000 0.00000 0.00000 -0.05195 D61 0.05231 -0.00000 -0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 -0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 -0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 -0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 0.00000 -0.00000 0.00000 0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 0.00000 0.00000 -0.03856 D71 0.07740 0.00000 -0.00000 -0.00000 -0.00000 0.07740 D72 -3.12300 -0.00000 -0.00000 -0.00000 -0.00000 -3.12300 D73 -3.06783 0.00000 -0.00000 -0.00000 -0.00000 -3.06783 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 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-0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 -0.00000 0.00000 3.14098 D97 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.076958D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190285 5.354457 7.722093 2 9 0 -0.344012 7.429778 1.434612 3 9 0 2.934377 10.161150 4.812043 4 8 0 2.704702 5.928747 5.037166 5 1 0 1.758414 5.737543 4.980422 6 7 0 5.193134 6.071995 1.651747 7 7 0 4.919347 8.139135 2.531006 8 7 0 4.746132 7.191229 3.479999 9 7 0 1.870569 7.727010 8.747129 10 7 0 -0.083976 9.144914 15.957695 11 6 0 5.185169 7.417345 1.457164 12 6 0 4.908820 5.969102 2.937713 13 6 0 4.398256 7.547538 4.833172 14 6 0 2.893241 7.321126 5.129241 15 6 0 2.002714 8.103245 4.109088 16 6 0 1.188289 7.402119 3.213861 17 6 0 0.434963 8.117589 2.294468 18 6 0 0.419849 9.513677 2.277652 19 6 0 1.253688 10.206744 3.140476 20 6 0 2.035002 9.495761 4.012569 21 6 0 2.540029 7.843624 6.467131 22 6 0 2.190745 7.122121 7.591761 23 6 0 1.766273 5.502503 9.344087 24 6 0 1.638433 6.849373 9.728966 25 6 0 1.271642 7.319079 11.074098 26 6 0 1.088846 6.426555 12.139413 27 6 0 0.740168 6.891739 13.397814 28 6 0 0.569738 8.267101 13.607346 29 6 0 0.752328 9.169072 12.548989 30 6 0 1.100409 8.693413 11.295574 31 6 0 0.209347 8.751038 14.903694 32 1 0 5.387081 7.879755 0.500206 33 1 0 4.812959 5.058643 3.511150 34 1 0 1.162588 6.319526 3.176741 35 1 0 -0.287911 10.011831 1.614662 36 1 0 2.549580 8.921496 6.592727 37 1 0 1.620481 4.619412 9.951618 38 1 0 1.220916 5.359265 12.000085 39 1 0 0.600817 6.196379 14.218080 40 1 0 0.620330 10.232791 12.714077 41 1 0 1.242823 9.383000 10.471291 42 1 0 4.653377 8.595543 4.974121 43 1 0 4.975039 6.932537 5.528052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089572 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801789 4.456077 4.580343 0.967078 0.000000 6 N 6.810364 5.705322 5.640092 4.204031 4.794710 7 N 6.492272 5.422935 3.637552 4.008903 4.664631 8 N 5.282182 5.490908 3.725215 2.861130 3.645673 9 N 2.604213 7.646281 4.747802 4.206347 4.261295 10 N 9.346923 14.626320 11.591753 11.720854 11.640666 11 C 7.243906 5.529241 4.883620 4.602722 5.194010 12 C 5.537012 5.655540 4.998480 3.044251 3.761826 13 C 4.246246 5.835511 2.995722 2.351643 3.204143 14 C 3.329387 4.913440 2.857978 1.408100 1.953898 15 C 4.543657 3.621257 2.365822 2.466284 2.532874 16 C 5.051839 2.348283 3.635280 2.791913 2.493311 17 C 6.338388 1.348791 4.094069 4.179131 3.824983 18 C 7.076404 2.374202 3.628390 5.068254 4.832796 19 C 6.738925 3.629622 2.370850 4.899401 4.859414 20 C 5.561931 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815084 2.875023 2.395552 2.693845 22 C 1.772462 6.665593 4.185154 2.866052 2.987149 23 C 1.683024 8.409964 6.603551 4.428533 4.369998 24 C 2.562588 8.547705 6.068234 4.898722 4.878446 25 C 3.992440 9.774573 7.074983 6.358556 6.314355 26 C 4.677102 10.846764 8.428733 7.300734 7.223172 27 C 6.056392 12.024272 9.445584 8.642174 8.556955 28 C 6.763570 12.235665 9.302489 9.136409 9.068375 29 C 6.318065 11.302941 8.099746 8.410646 8.370831 30 C 5.010611 10.045979 6.895931 7.027432 7.003662 31 C 8.187568 13.545040 10.547778 10.561274 10.485804 32 H 8.291700 5.824176 5.460079 5.620106 6.150499 33 H 4.969704 6.043893 5.590793 2.744185 3.456864 34 H 4.758964 2.556856 4.535584 2.447858 1.986701 35 H 8.070520 2.588930 4.541881 6.110715 5.812514 36 H 3.758767 6.099528 2.203553 3.376445 3.655548 37 H 2.415730 9.181328 7.671533 5.200167 5.097257 38 H 4.386447 10.879579 8.812604 7.142000 7.050366 39 H 6.740407 12.877539 10.470837 9.422693 9.321206 40 H 7.154216 11.662468 8.234202 9.044577 9.017312 41 H 4.968393 9.380549 5.957681 6.602929 6.610963 42 H 4.911497 6.233861 2.330741 3.303499 4.068048 43 H 3.880594 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007681 6.935782 6.024830 0.000000 10 N 15.554770 14.363872 13.521824 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014116 15.524618 12 C 1.321034 2.207841 1.346899 6.787526 14.301528 13 C 3.595904 2.433411 1.441892 4.662667 12.099463 14 C 4.352333 3.394859 2.483964 3.781496 11.377409 15 C 4.510353 3.316381 2.958694 4.655151 12.075961 16 C 4.499801 3.863972 3.574010 5.584632 12.925220 17 C 5.218978 4.490670 4.566158 6.621960 13.711618 18 C 5.917869 4.711586 5.055306 6.866651 13.694284 19 C 5.901838 4.252472 4.626636 6.161507 12.930504 20 C 5.222015 3.514955 3.597877 5.056835 12.136689 21 C 5.776293 4.608857 3.770340 2.379110 9.932249 22 C 6.738017 5.838735 4.841628 1.342862 8.902522 23 C 8.440367 7.956870 6.791089 2.305574 7.773698 24 C 8.858989 8.014893 6.987435 1.337213 6.858080 25 C 10.281732 9.325377 8.352171 2.437192 5.387105 26 C 11.267743 10.484615 9.431114 3.716163 4.831590 27 C 12.588525 11.709357 10.700490 4.858431 3.508419 28 C 13.005023 11.900453 11.007403 5.060195 2.592689 29 C 12.168095 10.898844 10.104896 4.217126 3.509881 30 C 10.799334 9.576490 8.753917 2.832252 4.831356 31 C 14.409355 13.252997 12.390167 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572162 13.985494 34 H 4.316501 4.223883 3.700489 5.788909 13.148746 35 H 6.750224 5.609119 6.064392 7.794326 14.370655 36 H 6.286598 4.767123 4.184225 2.555249 9.730784 37 H 9.152142 8.850788 7.633203 3.342231 7.710922 38 H 11.107412 10.538952 9.400803 4.075535 5.629970 39 H 13.379745 12.609984 11.553343 5.821203 3.491284 40 H 12.672723 11.249883 10.561322 4.855792 3.492933 41 H 10.215286 8.838108 8.121281 2.471660 5.649576 42 H 4.206875 2.499571 2.052584 4.768014 11.974273 43 H 3.976661 3.231294 2.076979 4.542178 11.801089 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563796 0.000000 16 C 4.365921 3.996517 3.598223 2.565561 1.398677 17 C 4.874000 5.004513 4.741062 3.835808 2.398102 18 C 5.270302 5.757652 5.120948 4.365376 2.801596 19 C 5.105960 5.599884 4.452516 3.869122 2.433918 20 C 4.557791 4.674555 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432381 22 C 6.832790 5.511583 3.558637 2.568484 3.623116 23 C 8.806760 7.150870 5.608730 4.726773 5.850212 24 C 9.018017 7.588901 5.663290 4.791093 5.769569 25 C 10.383196 9.014003 6.984057 6.162054 7.047038 26 C 11.483552 9.973602 8.098762 7.293738 8.254245 27 C 12.751996 11.297903 9.336207 8.555080 9.452099 28 C 13.025022 11.745190 9.600075 8.841482 9.607142 29 C 12.072581 10.949560 8.686541 7.940471 8.598336 30 C 10.728836 9.580172 7.345165 6.566664 7.266913 31 C 14.399539 13.153285 10.973185 10.236595 10.961721 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510356 3.770171 3.836838 2.794748 2.180994 35 H 6.058941 6.715663 6.196104 5.450860 3.887393 36 H 5.965132 5.257544 2.898516 2.195695 2.671527 37 H 9.627626 7.863186 6.518316 5.672257 6.813101 38 H 11.450073 9.803015 8.139328 7.338533 8.390975 39 H 13.614257 12.077136 10.213846 9.440723 10.382348 40 H 12.469265 11.495541 9.142864 8.436448 8.971721 41 H 10.032965 9.047045 6.716700 5.959254 6.533975 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550478 4.681610 4.983571 4.278509 3.001581 22 C 4.499926 5.668778 6.090597 5.496081 4.297562 23 C 6.443779 7.635981 8.236315 7.802398 6.666590 24 C 6.553988 7.637308 8.006594 7.404604 6.311722 25 C 7.861118 8.855482 9.106002 8.442824 7.428718 26 C 8.979259 10.010500 10.355299 9.762062 8.738469 27 C 10.206576 11.174979 11.429574 10.791938 9.825495 28 C 10.447743 11.314669 11.399053 10.667023 9.783474 29 C 9.510879 10.313173 10.282493 9.478831 8.638429 30 C 8.184696 9.044020 9.080689 8.295739 7.386433 31 C 11.808053 12.627144 12.650806 11.898867 11.068164 32 H 5.022143 5.272515 5.522899 5.428706 5.117089 33 H 4.326488 5.477620 6.377167 6.269669 5.258943 34 H 1.083534 2.130933 3.400386 3.888454 3.398261 35 H 3.398116 2.138418 1.090246 2.177758 3.378196 36 H 3.946943 4.857253 4.848331 3.905027 2.692915 37 H 7.302577 8.501450 9.180692 8.817282 7.695643 38 H 9.020646 10.120527 10.603139 10.099098 9.031818 39 H 11.085656 12.078538 12.393992 11.799261 10.821056 40 H 9.929219 10.633753 10.463092 9.594564 8.846511 41 H 7.523109 8.313504 8.235903 7.376959 6.508100 42 H 4.065662 5.020358 5.102614 4.185224 2.931017 43 H 4.462675 5.698482 6.162559 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024019 4.730659 3.021031 2.508202 1.401752 27 C 7.223569 5.988947 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220160 4.265430 2.794416 29 C 6.476240 5.552762 4.974255 3.757488 2.422286 30 C 5.109648 4.168455 3.799155 2.478752 1.402557 31 C 8.799493 7.748785 6.624668 5.695298 4.224309 32 H 6.611445 7.815416 9.847630 10.014193 11.360387 33 H 4.654047 5.271179 6.595639 7.207327 8.651512 34 H 3.879031 4.603659 6.250450 6.590814 7.961108 35 H 6.020367 7.086598 9.181379 8.919297 9.958114 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835572 3.486786 1.081757 2.241121 2.944461 38 H 6.206905 4.845776 2.715189 2.748222 2.168154 39 H 8.157890 6.876988 5.059205 4.653514 3.405155 40 H 6.958283 6.195207 5.919936 4.625466 3.406385 41 H 4.481710 3.781775 4.074659 2.669610 2.150343 42 H 2.694569 3.884272 6.082669 5.894705 7.090501 43 H 2.764276 3.470898 5.186840 5.365402 6.680059 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429893 2.452390 3.716967 32 H 12.492308 13.744754 13.969752 12.973683 11.643778 33 H 9.496690 10.848685 11.411936 10.726923 9.359050 34 H 8.963615 10.245789 10.627420 9.804451 8.458998 35 H 11.203573 12.232521 12.149244 11.015981 9.868420 36 H 6.254934 7.328239 7.317984 6.226433 4.926346 37 H 2.887014 4.220745 5.270109 5.310315 4.321363 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291670 9.443238 9.555970 8.539657 7.252167 43 H 7.685611 8.936943 9.298534 8.492758 7.167827 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830319 4.165822 0.000000 34 H 12.014256 5.238750 3.876450 0.000000 35 H 13.357966 6.163870 7.358642 4.263466 0.000000 36 H 8.635851 6.801136 5.435129 4.512533 5.832779 37 H 6.601871 10.683927 7.201698 6.999930 10.110637 38 H 4.578028 12.488275 9.222535 8.875635 11.479544 39 H 2.673873 14.626078 11.561787 11.056307 13.198244 40 H 2.675617 13.320561 11.359745 10.323200 11.138704 41 H 4.594959 10.902164 8.938092 7.912128 9.009909 42 H 10.879798 4.589836 3.830850 4.538329 6.140697 43 H 10.673399 5.132858 2.757833 4.520977 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536542 0.000000 38 H 6.610170 2.214329 0.000000 39 H 8.328862 4.661463 2.450466 0.000000 40 H 6.550758 6.335733 4.962030 4.307555 0.000000 41 H 4.118721 4.806709 4.304431 4.960357 2.477848 42 H 2.674339 7.055746 8.462827 10.374488 8.879919 43 H 3.312452 6.014279 7.645642 9.756656 9.027410 41 42 43 41 H 0.000000 42 H 6.516966 0.000000 43 H 6.661068 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149174 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6051649990 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2322 1647. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1956 1840. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000434 -0.000000072 -0.000000161 2 9 -0.000001371 0.000001018 0.000000630 3 9 0.000000224 -0.000000120 -0.000000069 4 8 -0.000000911 -0.000000067 -0.000000215 5 1 -0.000001032 0.000000210 0.000000011 6 7 -0.000001726 -0.000000602 -0.000000828 7 7 -0.000000915 -0.000000595 -0.000000641 8 7 -0.000000961 -0.000000559 -0.000000639 9 7 0.000000490 0.000000048 0.000000058 10 7 0.000002670 0.000000190 0.000000615 11 6 -0.000001387 -0.000000595 -0.000000753 12 6 -0.000001438 -0.000000581 -0.000000754 13 6 -0.000000526 -0.000000553 -0.000000579 14 6 -0.000000474 -0.000000100 -0.000000231 15 6 -0.000000574 0.000000204 0.000000036 16 6 -0.000000971 0.000000469 0.000000231 17 6 -0.000000968 0.000000773 0.000000445 18 6 -0.000000524 0.000000829 0.000000585 19 6 -0.000000214 0.000000186 0.000000314 20 6 -0.000000185 0.000000287 0.000000101 21 6 -0.000000018 -0.000000078 -0.000000145 22 6 0.000000013 -0.000000061 0.000000028 23 6 -0.000000013 -0.000000016 0.000000033 24 6 0.000000475 -0.000000038 0.000000125 25 6 0.000000941 0.000000060 0.000000210 26 6 0.000000941 0.000000045 0.000000224 27 6 0.000001390 0.000000077 0.000000311 28 6 0.000001839 0.000000116 0.000000422 29 6 0.000001841 0.000000127 0.000000418 30 6 0.000001395 0.000000094 0.000000311 31 6 0.000002286 0.000000175 0.000000569 32 1 -0.000001488 -0.000000609 -0.000000775 33 1 -0.000001563 -0.000000603 -0.000000771 34 1 -0.000001279 0.000000473 0.000000182 35 1 -0.000000588 0.000000957 0.000000741 36 1 0.000000305 -0.000000063 -0.000000021 37 1 -0.000000114 -0.000000011 -0.000000005 38 1 0.000000606 0.000000009 0.000000117 39 1 0.000001390 0.000000086 0.000000313 40 1 0.000002184 0.000000160 0.000000513 41 1 0.000001391 0.000000089 0.000000313 42 1 -0.000000186 -0.000000615 -0.000000554 43 1 -0.000000524 -0.000000746 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002670 RMS 0.000000755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000022 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 83 DE= 7.91D-11 DEPred=-1.08D-12 R=-7.35D+01 Trust test=-7.35D+01 RLast= 8.16D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00039 0.00332 0.00499 0.00651 0.00992 Eigenvalues --- 0.01146 0.01484 0.01528 0.01701 0.01788 Eigenvalues --- 0.01815 0.01837 0.01885 0.02052 0.02065 Eigenvalues --- 0.02086 0.02116 0.02130 0.02134 0.02170 Eigenvalues --- 0.02174 0.02183 0.02202 0.02218 0.02231 Eigenvalues --- 0.02308 0.02409 0.02415 0.02474 0.02504 Eigenvalues --- 0.02519 0.04114 0.04712 0.04873 0.05257 Eigenvalues --- 0.05485 0.06281 0.06659 0.07131 0.07362 Eigenvalues --- 0.07481 0.08462 0.09353 0.11463 0.12694 Eigenvalues --- 0.14707 0.15655 0.15818 0.15912 0.15987 Eigenvalues --- 0.15997 0.16005 0.16008 0.16038 0.16097 Eigenvalues --- 0.16188 0.16381 0.18691 0.20943 0.22012 Eigenvalues --- 0.22512 0.22975 0.23079 0.23493 0.23784 Eigenvalues --- 0.23915 0.24208 0.24251 0.24725 0.25019 Eigenvalues --- 0.25157 0.25280 0.25496 0.25800 0.26257 Eigenvalues --- 0.27455 0.28453 0.31622 0.33477 0.34360 Eigenvalues --- 0.34398 0.34768 0.34996 0.35237 0.35325 Eigenvalues --- 0.35357 0.35399 0.35442 0.35585 0.35791 Eigenvalues --- 0.35848 0.36014 0.36244 0.36736 0.39858 Eigenvalues --- 0.39971 0.40389 0.41249 0.41773 0.42393 Eigenvalues --- 0.42992 0.43751 0.44835 0.45552 0.45779 Eigenvalues --- 0.46528 0.46544 0.46830 0.47300 0.48624 Eigenvalues --- 0.49309 0.50401 0.51400 0.51757 0.52187 Eigenvalues --- 0.53367 0.54130 0.54261 0.55714 0.57342 Eigenvalues --- 0.59778 0.66200 1.26433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.37008038D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.85009630D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18046 R3 2.54885 -0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 -0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 0.00000 0.00000 0.00000 2.04423 R35 2.78023 0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 -0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 -0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 -0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 -0.00000 0.00000 0.00000 0.00000 1.95679 A24 1.93388 0.00000 0.00000 0.00000 0.00000 1.93388 A25 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A26 1.85190 -0.00000 0.00000 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2.09503 A64 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A65 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A66 2.09358 -0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A68 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A69 2.10037 0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A72 2.09744 0.00000 0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08056 0.00000 0.00000 0.00000 0.00000 3.08056 D3 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D4 3.13673 -0.00000 0.00000 0.00000 0.00000 3.13673 D5 -2.88444 -0.00000 0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78185 0.00000 0.00000 -0.00000 -0.00000 -0.78185 D7 1.29855 -0.00000 0.00000 -0.00000 -0.00000 1.29855 D8 0.00209 -0.00000 0.00000 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0.01008 D27 -3.07963 -0.00000 0.00000 -0.00000 -0.00000 -3.07963 D28 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D29 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D30 1.14124 0.00000 0.00000 0.00000 0.00000 1.14124 D31 -0.97579 0.00000 0.00000 0.00000 0.00000 -0.97579 D32 -3.02513 0.00000 0.00000 0.00000 0.00000 -3.02513 D33 -3.05036 0.00000 0.00000 0.00000 0.00000 -3.05035 D34 1.11580 0.00000 0.00000 0.00000 0.00000 1.11580 D35 -0.93354 0.00000 0.00000 0.00000 0.00000 -0.93354 D36 -0.96168 0.00000 0.00000 0.00000 0.00000 -0.96168 D37 -3.07872 -0.00000 0.00000 0.00000 0.00000 -3.07872 D38 1.15513 -0.00000 0.00000 0.00000 0.00000 1.15513 D39 -0.04201 -0.00000 0.00000 0.00000 0.00000 -0.04201 D40 -3.12981 -0.00000 0.00000 0.00000 0.00000 -3.12981 D41 2.00260 0.00000 0.00000 0.00000 0.00000 2.00260 D42 -1.08520 0.00000 0.00000 0.00000 0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 0.00000 0.00000 -2.18309 D44 1.01229 0.00000 0.00000 0.00000 0.00000 1.01229 D45 0.11202 -0.00000 0.00000 -0.00000 -0.00000 0.11202 D46 -3.02588 0.00000 0.00000 -0.00000 -0.00000 -3.02588 D47 -1.93161 -0.00000 0.00000 -0.00000 -0.00000 -1.93162 D48 1.21367 0.00000 0.00000 -0.00000 -0.00000 1.21367 D49 2.25253 -0.00000 0.00000 -0.00000 -0.00000 2.25253 D50 -0.88537 -0.00000 0.00000 -0.00000 -0.00000 -0.88537 D51 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D52 -0.02702 -0.00000 0.00000 -0.00000 -0.00000 -0.02702 D53 -0.02153 -0.00000 0.00000 0.00000 0.00000 -0.02153 D54 3.06296 -0.00000 0.00000 -0.00000 -0.00000 3.06296 D55 0.05263 0.00000 0.00000 0.00000 0.00000 0.05263 D56 -3.12650 0.00000 0.00000 0.00000 0.00000 -3.12650 D57 -3.03616 0.00000 0.00000 0.00000 0.00000 -3.03616 D58 0.06789 0.00000 0.00000 0.00000 0.00000 0.06789 D59 3.13898 0.00000 0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 0.00000 0.00000 0.00000 0.00000 0.05231 D62 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 -0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 -0.00000 0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 0.00000 0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12300 0.00000 0.00000 0.00000 0.00000 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 0.00000 0.00000 0.00000 0.00000 0.01496 D75 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00353 D76 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13073 0.00000 0.00000 -0.00000 -0.00000 -3.13073 D78 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D79 -3.08421 -0.00000 0.00000 -0.00002 -0.00002 -3.08422 D80 0.05769 -0.00000 0.00000 -0.00002 -0.00002 0.05767 D81 0.06789 -0.00000 0.00000 -0.00002 -0.00002 0.06787 D82 -3.07340 -0.00000 0.00000 -0.00002 -0.00002 -3.07342 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00241 0.00000 0.00000 -0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 0.00000 -0.00000 -0.00000 -3.13427 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13599 0.00000 0.00000 0.00000 0.00000 3.13599 D94 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00213 -0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.921418D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190293 5.354456 7.722095 2 9 0 -0.344019 7.429771 1.434622 3 9 0 2.934378 10.161149 4.812042 4 8 0 2.704710 5.928745 5.037167 5 1 0 1.758421 5.737540 4.980425 6 7 0 5.193133 6.072002 1.651741 7 7 0 4.919345 8.139139 2.531003 8 7 0 4.746133 7.191233 3.479995 9 7 0 1.870573 7.727009 8.747129 10 7 0 -0.083985 9.144918 15.957691 11 6 0 5.185165 7.417351 1.457160 12 6 0 4.908822 5.969107 2.937708 13 6 0 4.398260 7.547541 4.833170 14 6 0 2.893246 7.321125 5.129241 15 6 0 2.002715 8.103243 4.109091 16 6 0 1.188288 7.402115 3.213866 17 6 0 0.434958 8.117584 2.294475 18 6 0 0.419842 9.513672 2.277659 19 6 0 1.253683 10.206739 3.140481 20 6 0 2.035001 9.495758 4.012570 21 6 0 2.540034 7.843622 6.467132 22 6 0 2.190752 7.122120 7.591762 23 6 0 1.766279 5.502502 9.344089 24 6 0 1.638436 6.849372 9.728967 25 6 0 1.271643 7.319078 11.074097 26 6 0 1.088826 6.426554 12.139409 27 6 0 0.740147 6.891740 13.397808 28 6 0 0.569734 8.267103 13.607344 29 6 0 0.752344 9.169075 12.548991 30 6 0 1.100427 8.693414 11.295576 31 6 0 0.209340 8.751041 14.903691 32 1 0 5.387075 7.879762 0.500201 33 1 0 4.812964 5.058646 3.511145 34 1 0 1.162588 6.319522 3.176747 35 1 0 -0.287922 10.011824 1.614672 36 1 0 2.549585 8.921495 6.592728 37 1 0 1.620489 4.619410 9.951619 38 1 0 1.220881 5.359263 12.000078 39 1 0 0.600779 6.196379 14.218071 40 1 0 0.620360 10.232795 12.714080 41 1 0 1.242856 9.383001 10.471297 42 1 0 4.653379 8.595545 4.974118 43 1 0 4.975045 6.932540 5.528047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089568 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793434 4.952388 4.244605 0.000000 5 H 2.801788 4.456077 4.580344 0.967078 0.000000 6 N 6.810368 5.705324 5.640089 4.204031 4.794710 7 N 6.492274 5.422938 3.637548 4.008904 4.664632 8 N 5.282185 5.490910 3.725212 2.861130 3.645674 9 N 2.604213 7.646275 4.747803 4.206347 4.261294 10 N 9.346924 14.626307 11.591752 11.720854 11.640663 11 C 7.243908 5.529244 4.883616 4.602723 5.194010 12 C 5.537016 5.655541 4.998477 3.044251 3.761827 13 C 4.246248 5.835512 2.995722 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543656 3.621257 2.365822 2.466284 2.532875 16 C 5.051836 2.348283 3.635280 2.791913 2.493310 17 C 6.338385 1.348791 4.094069 4.179132 3.824983 18 C 7.076401 2.374202 3.628390 5.068254 4.832796 19 C 6.738923 3.629622 2.370850 4.899401 4.859414 20 C 5.561930 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815083 2.875024 2.395552 2.693845 22 C 1.772462 6.665589 4.185156 2.866052 2.987148 23 C 1.683024 8.409957 6.603552 4.428534 4.369996 24 C 2.562588 8.547698 6.068236 4.898722 4.878444 25 C 3.992441 9.774563 7.074984 6.358556 6.314353 26 C 4.677103 10.846748 8.428735 7.300735 7.223167 27 C 6.056393 12.024255 9.445585 8.642175 8.556950 28 C 6.763570 12.235653 9.302488 9.136409 9.068373 29 C 6.318065 11.302936 8.099745 8.410646 8.370831 30 C 5.010611 10.045976 6.895929 7.027432 7.003662 31 C 8.187569 13.545027 10.547778 10.561275 10.485802 32 H 8.291703 5.824180 5.460075 5.620107 6.150500 33 H 4.969709 6.043893 5.590792 2.744185 3.456864 34 H 4.758962 2.556856 4.535584 2.447858 1.986700 35 H 8.070516 2.588930 4.541881 6.110715 5.812514 36 H 3.758767 6.099527 2.203554 3.376445 3.655548 37 H 2.415730 9.181321 7.671534 5.200167 5.097255 38 H 4.386448 10.879557 8.812607 7.142002 7.050359 39 H 6.740408 12.877517 10.470839 9.422694 9.321200 40 H 7.154216 11.662467 8.234199 9.044577 9.017313 41 H 4.968393 9.380553 5.957678 6.602929 6.610966 42 H 4.911499 6.233863 2.330740 3.303499 4.068048 43 H 3.880598 6.730216 3.885989 2.530413 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007683 6.935783 6.024832 0.000000 10 N 15.554773 14.363873 13.521827 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014117 15.524620 12 C 1.321034 2.207841 1.346899 6.787529 14.301533 13 C 3.595904 2.433411 1.441892 4.662669 12.099467 14 C 4.352332 3.394859 2.483964 3.781496 11.377409 15 C 4.510352 3.316381 2.958694 4.655149 12.075956 16 C 4.499802 3.863974 3.574012 5.584628 12.925212 17 C 5.218979 4.490672 4.566159 6.621954 13.711607 18 C 5.917869 4.711587 5.055307 6.866646 13.694272 19 C 5.901836 4.252471 4.626636 6.161503 12.930494 20 C 5.222013 3.514954 3.597876 5.056832 12.136683 21 C 5.776293 4.608857 3.770341 2.379110 9.932248 22 C 6.738019 5.838736 4.841630 1.342862 8.902522 23 C 8.440371 7.956873 6.791093 2.305574 7.773699 24 C 8.858993 8.014895 6.987438 1.337213 6.858080 25 C 10.281735 9.325379 8.352174 2.437192 5.387105 26 C 11.267751 10.484621 9.431122 3.716164 4.831590 27 C 12.588533 11.709362 10.700497 4.858431 3.508419 28 C 13.005027 11.900454 11.007406 5.060195 2.592689 29 C 12.168094 10.898841 10.104895 4.217125 3.509881 30 C 10.799333 9.576487 8.753915 2.832251 4.831356 31 C 14.409358 13.252999 12.390170 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445884 33 H 2.151464 3.234414 2.133861 6.572165 13.985501 34 H 4.316503 4.223886 3.700491 5.788905 13.148739 35 H 6.750225 5.609121 6.064394 7.794320 14.370640 36 H 6.286597 4.767122 4.184224 2.555249 9.730783 37 H 9.152147 8.850791 7.633207 3.342231 7.710924 38 H 11.107424 10.538963 9.400816 4.075537 5.629969 39 H 13.379755 12.609992 11.553353 5.821204 3.491284 40 H 12.672719 11.249877 10.561318 4.855790 3.492933 41 H 10.215281 8.838101 8.121274 2.471658 5.649576 42 H 4.206875 2.499571 2.052584 4.768016 11.974276 43 H 3.976662 3.231294 2.076979 4.542182 11.801096 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563797 0.000000 16 C 4.365923 3.996518 3.598224 2.565561 1.398677 17 C 4.874001 5.004514 4.741063 3.835808 2.398103 18 C 5.270302 5.757651 5.120949 4.365376 2.801596 19 C 5.105958 5.599883 4.452516 3.869122 2.433917 20 C 4.557789 4.674553 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492087 1.479092 2.432380 22 C 6.832791 5.511585 3.558639 2.568484 3.623115 23 C 8.806764 7.150875 5.608734 4.726773 5.850210 24 C 9.018020 7.588905 5.663294 4.791093 5.769566 25 C 10.383198 9.014007 6.984061 6.162054 7.047034 26 C 11.483559 9.973611 8.098771 7.293739 8.254240 27 C 12.752002 11.297911 9.336214 8.555081 9.452094 28 C 13.025024 11.745194 9.600079 8.841482 9.607138 29 C 12.072579 10.949560 8.686540 7.940470 8.598333 30 C 10.728833 9.580171 7.345163 6.566663 7.266911 31 C 14.399540 13.153290 10.973188 10.236595 10.961716 32 H 1.081832 3.133811 4.456764 5.287653 4.952567 33 H 3.149742 1.080257 2.848565 3.379699 4.186240 34 H 4.510359 3.770172 3.836839 2.794749 2.180994 35 H 6.058942 6.715663 6.196105 5.450860 3.887393 36 H 5.965131 5.257543 2.898516 2.195695 2.671527 37 H 9.627629 7.863191 6.518319 5.672258 6.813099 38 H 11.450083 9.803029 8.139341 7.338536 8.390969 39 H 13.614266 12.077147 10.213857 9.440725 10.382342 40 H 12.469260 11.495538 9.142859 8.436446 8.971719 41 H 10.032958 9.047041 6.716693 5.959251 6.533975 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550477 4.681609 4.983569 4.278508 3.001580 22 C 4.499923 5.668775 6.090594 5.496079 4.297561 23 C 6.443775 7.635976 8.236310 7.802394 6.666588 24 C 6.553983 7.637302 8.006588 7.404600 6.311720 25 C 7.861112 8.855474 9.105994 8.442818 7.428715 26 C 8.979250 10.010486 10.355286 9.762053 8.738464 27 C 10.206566 11.174965 11.429560 10.791928 9.825490 28 C 10.447736 11.314659 11.399042 10.667015 9.783469 29 C 9.510875 10.313169 10.282488 9.478826 8.638426 30 C 8.184694 9.044017 9.080686 8.295735 7.386431 31 C 11.808046 12.627133 12.650794 11.898858 11.068159 32 H 5.022145 5.272517 5.522900 5.428704 5.117087 33 H 4.326488 5.477619 6.377167 6.269668 5.258942 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946942 4.857252 4.848329 3.905026 2.692914 37 H 7.302573 8.501444 9.180687 8.817279 7.695641 38 H 9.020634 10.120511 10.603122 10.099087 9.031814 39 H 11.085644 12.078521 12.393975 11.799249 10.821051 40 H 9.929218 10.633751 10.463089 9.594561 8.846508 41 H 7.523111 8.313507 8.235905 7.376959 6.508099 42 H 4.065664 5.020359 5.102616 4.185225 2.931017 43 H 4.462675 5.698483 6.162560 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024020 4.730659 3.021031 2.508202 1.401752 27 C 7.223569 5.988948 4.406310 3.777449 2.421722 28 C 7.419168 6.334501 5.220161 4.265430 2.794416 29 C 6.476239 5.552761 4.974256 3.757488 2.422286 30 C 5.109647 4.168454 3.799156 2.478752 1.402557 31 C 8.799493 7.748785 6.624669 5.695299 4.224309 32 H 6.611445 7.815417 9.847633 10.014195 11.360389 33 H 4.654047 5.271182 6.595645 7.207332 8.651518 34 H 3.879030 4.603656 6.250446 6.590809 7.961103 35 H 6.020365 7.086594 9.181373 8.919290 9.958104 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241122 2.944462 38 H 6.206908 4.845777 2.715190 2.748222 2.168154 39 H 8.157891 6.876989 5.059205 4.653514 3.405155 40 H 6.958280 6.195206 5.919937 4.625466 3.406385 41 H 4.481707 3.781773 4.074659 2.669609 2.150343 42 H 2.694569 3.884273 6.082672 5.894708 7.090504 43 H 2.764277 3.470901 5.186845 5.365408 6.680066 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492314 13.744759 13.969753 12.973681 11.643775 33 H 9.496700 10.848695 11.411942 10.726925 9.359051 34 H 8.963605 10.245779 10.627413 9.804448 8.458996 35 H 11.203556 12.232503 12.149230 11.015974 9.868415 36 H 6.254935 7.328240 7.317983 6.226431 4.926344 37 H 2.887015 4.220746 5.270111 5.310317 4.321364 38 H 1.084418 2.129140 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291679 9.443246 9.555972 8.539655 7.252163 43 H 7.685624 8.936955 9.298541 8.492759 7.167826 31 32 33 34 35 31 C 0.000000 32 H 15.330642 0.000000 33 H 12.830325 4.165823 0.000000 34 H 12.014249 5.238753 3.876451 0.000000 35 H 13.357951 6.163872 7.358642 4.263466 0.000000 36 H 8.635850 6.801135 5.435130 4.512532 5.832778 37 H 6.601873 10.683931 7.201704 6.999925 10.110630 38 H 4.578028 12.488285 9.222550 8.875622 11.479523 39 H 2.673873 14.626085 11.561800 11.056294 13.198222 40 H 2.675617 13.320555 11.359743 10.323200 11.138701 41 H 4.594959 10.902157 8.938089 7.912131 9.009911 42 H 10.879801 4.589836 3.830850 4.538331 6.140698 43 H 10.673405 5.132858 2.757833 4.520977 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610173 2.214329 0.000000 39 H 8.328863 4.661464 2.450466 0.000000 40 H 6.550754 6.335735 4.962030 4.307555 0.000000 41 H 4.118717 4.806711 4.304431 4.960357 2.477848 42 H 2.674339 7.055749 8.462841 10.374499 8.879912 43 H 3.312453 6.014284 7.645661 9.756672 9.027405 41 42 43 41 H 0.000000 42 H 6.516957 0.000000 43 H 6.661060 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149172 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6052004952 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2843 2598. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000442 -0.000000041 -0.000000119 2 9 -0.000001402 0.000000982 0.000000590 3 9 0.000000242 -0.000000106 -0.000000043 4 8 -0.000000961 -0.000000055 -0.000000215 5 1 -0.000000982 0.000000215 0.000000001 6 7 -0.000001723 -0.000000606 -0.000000798 7 7 -0.000000919 -0.000000552 -0.000000662 8 7 -0.000000945 -0.000000580 -0.000000656 9 7 0.000000495 -0.000000043 0.000000095 10 7 0.000002669 0.000000190 0.000000619 11 6 -0.000001383 -0.000000608 -0.000000744 12 6 -0.000001446 -0.000000615 -0.000000772 13 6 -0.000000525 -0.000000528 -0.000000531 14 6 -0.000000536 -0.000000132 -0.000000181 15 6 -0.000000549 0.000000197 0.000000053 16 6 -0.000000935 0.000000478 0.000000252 17 6 -0.000000973 0.000000697 0.000000464 18 6 -0.000000598 0.000000708 0.000000498 19 6 -0.000000139 0.000000551 0.000000380 20 6 -0.000000178 0.000000100 0.000000129 21 6 -0.000000042 -0.000000097 -0.000000046 22 6 0.000000041 -0.000000014 -0.000000068 23 6 -0.000000012 -0.000000005 -0.000000003 24 6 0.000000476 0.000000054 0.000000075 25 6 0.000000939 0.000000044 0.000000222 26 6 0.000000962 0.000000057 0.000000163 27 6 0.000001404 0.000000022 0.000000305 28 6 0.000001848 0.000000114 0.000000381 29 6 0.000001842 0.000000166 0.000000369 30 6 0.000001395 0.000000055 0.000000301 31 6 0.000002266 0.000000203 0.000000643 32 1 -0.000001487 -0.000000606 -0.000000772 33 1 -0.000001561 -0.000000584 -0.000000778 34 1 -0.000001282 0.000000481 0.000000183 35 1 -0.000000609 0.000000977 0.000000708 36 1 0.000000310 -0.000000114 -0.000000029 37 1 -0.000000103 0.000000006 -0.000000017 38 1 0.000000611 0.000000026 0.000000124 39 1 0.000001394 0.000000085 0.000000331 40 1 0.000002173 0.000000159 0.000000519 41 1 0.000001380 0.000000084 0.000000322 42 1 -0.000000182 -0.000000625 -0.000000566 43 1 -0.000000531 -0.000000738 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000754 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 0.000000017 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 84 Trust test= 0.00D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00044 0.00324 0.00501 0.00617 0.00989 Eigenvalues --- 0.01130 0.01482 0.01526 0.01701 0.01788 Eigenvalues --- 0.01796 0.01828 0.01883 0.02051 0.02065 Eigenvalues --- 0.02081 0.02118 0.02130 0.02134 0.02170 Eigenvalues --- 0.02174 0.02184 0.02201 0.02218 0.02234 Eigenvalues --- 0.02307 0.02407 0.02418 0.02469 0.02503 Eigenvalues --- 0.02519 0.04122 0.04712 0.04874 0.05260 Eigenvalues --- 0.05481 0.06245 0.06656 0.07105 0.07357 Eigenvalues --- 0.07487 0.08462 0.09347 0.11436 0.12685 Eigenvalues --- 0.14740 0.15656 0.15803 0.15906 0.15984 Eigenvalues --- 0.15997 0.16006 0.16010 0.16038 0.16094 Eigenvalues --- 0.16194 0.16339 0.18670 0.20823 0.22010 Eigenvalues --- 0.22514 0.22953 0.23073 0.23513 0.23786 Eigenvalues --- 0.23919 0.24212 0.24269 0.24726 0.25028 Eigenvalues --- 0.25156 0.25287 0.25499 0.25804 0.26296 Eigenvalues --- 0.27448 0.28448 0.31632 0.33418 0.34352 Eigenvalues --- 0.34374 0.34764 0.34996 0.35235 0.35324 Eigenvalues --- 0.35357 0.35395 0.35442 0.35586 0.35793 Eigenvalues --- 0.35852 0.36002 0.36312 0.36755 0.39870 Eigenvalues --- 0.39956 0.40671 0.41251 0.41791 0.42394 Eigenvalues --- 0.42942 0.43776 0.44851 0.45555 0.45782 Eigenvalues --- 0.46540 0.46567 0.46825 0.47293 0.48643 Eigenvalues --- 0.49285 0.50374 0.51462 0.51925 0.52203 Eigenvalues --- 0.53358 0.54131 0.54253 0.55710 0.57329 Eigenvalues --- 0.59768 0.66203 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.42363709D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.36633393D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18046 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 -0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 -0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04423 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 -0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 -0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 -0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93388 -0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A26 1.85189 0.00000 0.00000 0.00000 0.00000 1.85190 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 -0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 -0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 -0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 -0.00000 0.00000 -0.00000 -0.00000 2.07150 A40 2.04603 -0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A43 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 A45 2.01183 0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 0.00000 0.00000 0.00000 0.00000 1.96698 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A49 1.95070 0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A51 2.23415 0.00000 0.00000 -0.00000 -0.00000 2.23415 A52 1.99518 0.00000 0.00000 0.00000 0.00000 1.99519 A53 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A54 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 A55 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A56 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A58 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A59 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A60 2.06866 -0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.09503 -0.00000 0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A65 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A69 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 -0.00000 0.00000 0.00000 0.00000 2.09744 A73 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08056 -0.00000 0.00000 -0.00000 -0.00000 3.08055 D3 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D4 3.13673 0.00000 0.00000 -0.00001 -0.00001 3.13672 D5 -2.88444 0.00000 0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78185 -0.00000 0.00000 -0.00001 -0.00001 -0.78186 D7 1.29855 0.00000 0.00000 -0.00000 -0.00000 1.29855 D8 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0.00000 0.00000 0.01008 D27 -3.07963 0.00000 0.00000 0.00001 0.00001 -3.07963 D28 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00883 D29 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 1.14124 -0.00000 0.00000 -0.00000 -0.00000 1.14124 D31 -0.97579 -0.00000 0.00000 -0.00000 -0.00000 -0.97580 D32 -3.02513 -0.00000 0.00000 -0.00001 -0.00001 -3.02514 D33 -3.05035 -0.00000 0.00000 -0.00000 -0.00000 -3.05036 D34 1.11580 -0.00000 0.00000 -0.00000 -0.00000 1.11579 D35 -0.93354 -0.00000 0.00000 -0.00001 -0.00001 -0.93355 D36 -0.96168 0.00000 0.00000 -0.00000 -0.00000 -0.96169 D37 -3.07872 -0.00000 0.00000 -0.00000 -0.00000 -3.07872 D38 1.15513 -0.00000 0.00000 -0.00001 -0.00001 1.15513 D39 -0.04201 0.00000 0.00000 -0.00000 -0.00000 -0.04201 D40 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D41 2.00260 -0.00000 0.00000 -0.00001 -0.00001 2.00260 D42 -1.08520 0.00000 0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 -0.00000 0.00000 -0.00001 -0.00001 -2.18309 D44 1.01229 -0.00000 0.00000 -0.00000 -0.00000 1.01229 D45 0.11202 0.00000 0.00000 0.00001 0.00001 0.11203 D46 -3.02588 0.00000 0.00000 0.00000 0.00000 -3.02588 D47 -1.93162 0.00000 0.00000 0.00001 0.00001 -1.93160 D48 1.21367 0.00000 0.00000 0.00001 0.00001 1.21368 D49 2.25253 0.00000 0.00000 0.00001 0.00001 2.25254 D50 -0.88537 0.00000 0.00000 0.00001 0.00001 -0.88536 D51 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D52 -0.02702 0.00000 0.00000 0.00000 0.00000 -0.02701 D53 -0.02153 0.00000 0.00000 -0.00000 -0.00000 -0.02153 D54 3.06296 0.00000 0.00000 -0.00000 -0.00000 3.06296 D55 0.05263 -0.00000 0.00000 -0.00000 -0.00000 0.05263 D56 -3.12650 -0.00000 0.00000 -0.00000 -0.00000 -3.12650 D57 -3.03616 -0.00000 0.00000 -0.00000 -0.00000 -3.03616 D58 0.06789 -0.00000 0.00000 -0.00000 -0.00000 0.06789 D59 3.13898 -0.00000 0.00000 0.00000 0.00000 3.13898 D60 -0.05195 0.00000 0.00000 0.00000 0.00000 -0.05195 D61 0.05231 0.00000 0.00000 0.00000 0.00000 0.05231 D62 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 -0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 0.00000 0.00000 -0.03856 D71 0.07740 0.00000 0.00000 -0.00001 -0.00001 0.07740 D72 -3.12300 -0.00000 0.00000 -0.00001 -0.00001 -3.12301 D73 -3.06783 0.00000 0.00000 -0.00000 -0.00000 -3.06783 D74 0.01496 0.00000 0.00000 -0.00001 -0.00001 0.01495 D75 0.00353 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13073 -0.00000 0.00000 0.00001 0.00001 -3.13072 D78 0.00092 0.00000 0.00000 0.00001 0.00001 0.00092 D79 -3.08422 0.00000 0.00000 0.00009 0.00009 -3.08413 D80 0.05767 0.00000 0.00000 0.00009 0.00009 0.05776 D81 0.06787 0.00000 0.00000 0.00010 0.00010 0.06797 D82 -3.07342 0.00000 0.00000 0.00009 0.00009 -3.07332 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 0.00000 0.00000 0.00001 0.00001 0.00763 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 0.00001 0.00001 -3.13426 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13599 -0.00000 0.00000 -0.00001 -0.00001 3.13598 D94 -0.00409 -0.00000 0.00000 -0.00001 -0.00001 -0.00409 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-8.462399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190251 5.354460 7.722086 2 9 0 -0.343990 7.429813 1.434577 3 9 0 2.934385 10.161153 4.812048 4 8 0 2.704671 5.928751 5.037161 5 1 0 1.758381 5.737556 4.980414 6 7 0 5.193135 6.071970 1.651766 7 7 0 4.919358 8.139113 2.531019 8 7 0 4.746126 7.191211 3.480012 9 7 0 1.870555 7.727014 8.747128 10 7 0 -0.083947 9.144901 15.957711 11 6 0 5.185183 7.417319 1.457180 12 6 0 4.908809 5.969082 2.937730 13 6 0 4.398243 7.547526 4.833182 14 6 0 2.893223 7.321129 5.129239 15 6 0 2.002712 8.103257 4.109079 16 6 0 1.188291 7.402139 3.213841 17 6 0 0.434982 8.117617 2.294441 18 6 0 0.419881 9.513705 2.277626 19 6 0 1.253716 10.206762 3.140461 20 6 0 2.035013 9.495772 4.012562 21 6 0 2.540009 7.843627 6.467128 22 6 0 2.190723 7.122125 7.591758 23 6 0 1.766249 5.502506 9.344083 24 6 0 1.638420 6.849376 9.728965 25 6 0 1.271640 7.319079 11.074100 26 6 0 1.088934 6.426559 12.139434 27 6 0 0.740265 6.891740 13.397838 28 6 0 0.569752 8.267094 13.607355 29 6 0 0.752252 9.169062 12.548979 30 6 0 1.100327 8.693406 11.295560 31 6 0 0.209369 8.751027 14.903707 32 1 0 5.387108 7.879725 0.500223 33 1 0 4.812935 5.058624 3.511168 34 1 0 1.162582 6.319546 3.176720 35 1 0 -0.287866 10.011865 1.614628 36 1 0 2.549566 8.921499 6.592725 37 1 0 1.620448 4.619416 9.951613 38 1 0 1.221075 5.359277 12.000118 39 1 0 0.600984 6.196383 14.218119 40 1 0 0.620191 10.232774 12.714055 41 1 0 1.242672 9.382989 10.471263 42 1 0 4.653371 8.595529 4.974130 43 1 0 4.975015 6.932521 5.528067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089587 0.000000 3 F 5.668011 5.441992 0.000000 4 O 2.793431 4.952387 4.244605 0.000000 5 H 2.801792 4.456082 4.580343 0.967079 0.000000 6 N 6.810353 5.705319 5.640102 4.204029 4.794711 7 N 6.492264 5.422926 3.637562 4.008901 4.664632 8 N 5.282172 5.490903 3.725222 2.861129 3.645674 9 N 2.604214 7.646303 4.747801 4.206347 4.261298 10 N 9.346921 14.626366 11.591760 11.720854 11.640671 11 C 7.243897 5.529234 4.883631 4.602720 5.194011 12 C 5.537000 5.655537 4.998487 3.044250 3.761828 13 C 4.246237 5.835507 2.995725 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543663 3.621257 2.365822 2.466284 2.532876 16 C 5.051849 2.348284 3.635280 2.791913 2.493315 17 C 6.338401 1.348792 4.094069 4.179131 3.824987 18 C 7.076416 2.374202 3.628390 5.068254 4.832799 19 C 6.738933 3.629622 2.370850 4.899400 4.859416 20 C 5.561936 4.071100 1.375056 3.771191 3.890688 21 C 2.809484 5.815090 2.875022 2.395552 2.693844 22 C 1.772463 6.665607 4.185154 2.866051 2.987151 23 C 1.683024 8.409989 6.603550 4.428532 4.370002 24 C 2.562588 8.547733 6.068233 4.898721 4.878450 25 C 3.992440 9.774606 7.074984 6.358555 6.314360 26 C 4.677100 10.846832 8.428728 7.300733 7.223189 27 C 6.056390 12.024340 9.445582 8.642174 8.556970 28 C 6.763568 12.235706 9.302493 9.136408 9.068380 29 C 6.318063 11.302950 8.099756 8.410646 8.370825 30 C 5.010610 10.045980 6.895940 7.027432 7.003653 31 C 8.187567 13.545084 10.547784 10.561274 10.485809 32 H 8.291692 5.824167 5.460091 5.620104 6.150500 33 H 4.969689 6.043893 5.590799 2.744184 3.456867 34 H 4.758975 2.556857 4.535584 2.447856 1.986706 35 H 8.070534 2.588931 4.541881 6.110715 5.812518 36 H 3.758767 6.099532 2.203551 3.376445 3.655546 37 H 2.415731 9.181354 7.671532 5.200167 5.097262 38 H 4.386443 10.879670 8.812593 7.141997 7.050393 39 H 6.740405 12.877627 10.470832 9.422692 9.321228 40 H 7.154215 11.662456 8.234218 9.044577 9.017299 41 H 4.968393 9.380517 5.957697 6.602929 6.610943 42 H 4.911491 6.233856 2.330743 3.303499 4.068048 43 H 3.880580 6.730213 3.885989 2.530415 3.474852 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007675 6.935779 6.024824 0.000000 10 N 15.554759 14.363869 13.521815 7.604143 0.000000 11 C 1.359372 1.320901 2.082244 8.014113 15.524614 12 C 1.321034 2.207841 1.346899 6.787519 14.301515 13 C 3.595904 2.433411 1.441892 4.662659 12.099453 14 C 4.352334 3.394859 2.483964 3.781496 11.377411 15 C 4.510356 3.316381 2.958694 4.655161 12.075978 16 C 4.499800 3.863967 3.574007 5.584647 12.925247 17 C 5.218977 4.490664 4.566155 6.621979 13.711657 18 C 5.917871 4.711583 5.055305 6.866671 13.694326 19 C 5.901842 4.252473 4.626637 6.161522 12.930536 20 C 5.222021 3.514959 3.597880 5.056843 12.136708 21 C 5.776292 4.608858 3.770340 2.379110 9.932251 22 C 6.738012 5.838732 4.841623 1.342862 8.902523 23 C 8.440354 7.956861 6.791077 2.305574 7.773695 24 C 8.858978 8.014886 6.987424 1.337213 6.858080 25 C 10.281720 9.325371 8.352160 2.437193 5.387104 26 C 11.267714 10.484590 9.431084 3.716161 4.831591 27 C 12.588498 11.709335 10.700462 4.858430 3.508419 28 C 13.005012 11.900449 11.007393 5.060196 2.592690 29 C 12.168100 10.898857 10.104904 4.217129 3.509881 30 C 10.799341 9.576504 8.753927 2.832256 4.831356 31 C 14.409344 13.252994 12.390157 6.458453 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572151 13.985475 34 H 4.316495 4.223875 3.700483 5.788924 13.148771 35 H 6.750224 5.609114 6.064390 7.794349 14.370707 36 H 6.286601 4.767127 4.184227 2.555250 9.730789 37 H 9.152128 8.850779 7.633192 3.342231 7.710914 38 H 11.107366 10.538910 9.400754 4.075530 5.629971 39 H 13.379707 12.609951 11.553304 5.821202 3.491284 40 H 12.672740 11.249910 10.561345 4.855796 3.492933 41 H 10.215309 8.838141 8.121310 2.471666 5.649576 42 H 4.206875 2.499572 2.052584 4.768007 11.974265 43 H 3.976661 3.231293 2.076978 4.542163 11.801067 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198952 3.791063 2.563538 1.563796 0.000000 16 C 4.365917 3.996516 3.598220 2.565561 1.398677 17 C 4.873996 5.004513 4.741059 3.835807 2.398102 18 C 5.270301 5.757653 5.120946 4.365376 2.801596 19 C 5.105963 5.599887 4.452515 3.869121 2.433917 20 C 4.557796 4.674559 3.170793 2.590862 1.396230 21 C 5.681396 4.645619 2.492085 1.479092 2.432384 22 C 6.832786 5.511576 3.558631 2.568484 3.623123 23 C 8.806750 7.150855 5.608719 4.726772 5.850221 24 C 9.018010 7.588888 5.663279 4.791092 5.769579 25 C 10.383189 9.013989 6.984046 6.162054 7.047050 26 C 11.483527 9.973569 8.098729 7.293733 8.254266 27 C 12.751974 11.297872 9.336177 8.555077 9.452121 28 C 13.025017 11.745176 9.600064 8.841483 9.607157 29 C 12.072592 10.949563 8.686550 7.940476 8.598343 30 C 10.728847 9.580177 7.345177 6.566669 7.266918 31 C 14.399534 13.153271 10.973174 10.236597 10.961737 32 H 1.081832 3.133811 4.456764 5.287653 4.952569 33 H 3.149742 1.080257 2.848565 3.379700 4.186243 34 H 4.510348 3.770166 3.836834 2.794747 2.180994 35 H 6.058938 6.715663 6.196101 5.450860 3.887393 36 H 5.965136 5.257545 2.898517 2.195695 2.671529 37 H 9.627615 7.863171 6.518306 5.672257 6.813111 38 H 11.450031 9.802964 8.139275 7.338523 8.391000 39 H 13.614225 12.077094 10.213805 9.440718 10.382375 40 H 12.469289 11.495557 9.142888 8.436456 8.971724 41 H 10.032993 9.047068 6.716734 5.959263 6.533970 42 H 3.746991 3.333226 1.087780 2.178595 2.831367 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550483 4.681616 4.983576 4.278513 3.001583 22 C 4.499937 5.668791 6.090610 5.496090 4.297568 23 C 6.443796 7.636002 8.236336 7.802412 6.666598 24 C 6.554006 7.637332 8.006618 7.404621 6.311732 25 C 7.861139 8.855510 9.106032 8.442846 7.428731 26 C 8.979300 10.010555 10.355354 9.762100 8.738488 27 C 10.206617 11.175034 11.429631 10.791978 9.825516 28 C 10.447768 11.314704 11.399090 10.667051 9.783491 29 C 9.510886 10.313183 10.282507 9.478845 8.638439 30 C 8.184699 9.044023 9.080696 8.295747 7.386440 31 C 11.808080 12.627181 12.650846 11.898898 11.068182 32 H 5.022138 5.272510 5.522898 5.428710 5.117096 33 H 4.326489 5.477621 6.377170 6.269672 5.258947 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946946 4.857256 4.848335 3.905030 2.692916 37 H 7.302594 8.501471 9.180713 8.817297 7.695651 38 H 9.020699 10.120600 10.603208 10.099143 9.031840 39 H 11.085707 12.078609 12.394063 11.799309 10.821081 40 H 9.929214 10.633745 10.463089 9.594568 8.846518 41 H 7.523091 8.313480 8.235883 7.376949 6.508099 42 H 4.065658 5.020353 5.102610 4.185221 2.931015 43 H 4.462673 5.698481 6.162558 5.501761 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556860 1.471237 0.000000 26 C 6.024015 4.730656 3.021029 2.508201 1.401752 27 C 7.223566 5.988946 4.406307 3.777447 2.421722 28 C 7.419170 6.334502 5.220157 4.265429 2.794416 29 C 6.476246 5.552764 4.974252 3.757488 2.422286 30 C 5.109654 4.168458 3.799152 2.478752 1.402557 31 C 8.799495 7.748786 6.624665 5.695298 4.224309 32 H 6.611447 7.815414 9.847621 10.014187 11.360382 33 H 4.654044 5.271171 6.595621 7.207311 8.651495 34 H 3.879035 4.603669 6.250467 6.590831 7.961129 35 H 6.020373 7.086613 9.181404 8.919326 9.958150 36 H 1.085207 2.089158 4.457922 3.867800 4.927836 37 H 4.835573 3.486787 1.081757 2.241120 2.944457 38 H 6.206896 4.845770 2.715189 2.748219 2.168154 39 H 8.157885 6.876986 5.059203 4.653513 3.405155 40 H 6.958292 6.195211 5.919932 4.625466 3.406385 41 H 4.481720 3.781780 4.074656 2.669610 2.150343 42 H 2.694568 3.884267 6.082660 5.894695 7.090491 43 H 2.764272 3.470886 5.186820 5.365382 6.680037 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492286 13.744735 13.969749 12.973696 11.643791 33 H 9.496652 10.848649 11.411917 10.726922 9.359052 34 H 8.963655 10.245829 10.627443 9.804456 8.458999 35 H 11.203639 12.232591 12.149290 11.015997 9.868428 36 H 6.254930 7.328237 7.317987 6.226442 4.926356 37 H 2.887012 4.220741 5.270102 5.310307 4.321356 38 H 1.084418 2.129142 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412584 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291635 9.443206 9.555960 8.539672 7.252185 43 H 7.685558 8.936894 9.298512 8.492764 7.167838 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830300 4.165822 0.000000 34 H 12.014281 5.238741 3.876449 0.000000 35 H 13.358015 6.163867 7.358644 4.263467 0.000000 36 H 8.635855 6.801141 5.435129 4.512535 5.832785 37 H 6.601863 10.683918 7.201680 6.999947 10.110662 38 H 4.578029 12.488237 9.222479 8.875691 11.479629 39 H 2.673873 14.626049 11.561739 11.056359 13.198331 40 H 2.675617 13.320587 11.359756 10.323193 11.138700 41 H 4.594959 10.902192 8.938111 7.912109 9.009885 42 H 10.879790 4.589836 3.830850 4.538324 6.140692 43 H 10.673377 5.132858 2.757832 4.520974 7.245362 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610160 2.214332 0.000000 39 H 8.328857 4.661460 2.450467 0.000000 40 H 6.550772 6.335724 4.962030 4.307555 0.000000 41 H 4.118738 4.806702 4.304431 4.960358 2.477848 42 H 2.674341 7.055737 8.462770 10.374443 8.879952 43 H 3.312451 6.014261 7.645561 9.756590 9.027435 41 42 43 41 H 0.000000 42 H 6.517011 0.000000 43 H 6.661109 1.782104 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149179 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6047936843 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000089 0.000050 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1791 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2136 1816. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 6 cycles NFock= 6 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 -0.000000454 -0.000000066 -0.000000102 2 9 -0.000001374 0.000000998 0.000000604 3 9 0.000000204 -0.000000141 -0.000000073 4 8 -0.000000949 -0.000000113 -0.000000203 5 1 -0.000000998 0.000000223 0.000000011 6 7 -0.000001757 -0.000000626 -0.000000850 7 7 -0.000000874 -0.000000571 -0.000000678 8 7 -0.000001003 -0.000000601 -0.000000674 9 7 0.000000494 -0.000000002 -0.000000000 10 7 0.000002668 0.000000202 0.000000653 11 6 -0.000001396 -0.000000550 -0.000000739 12 6 -0.000001384 -0.000000582 -0.000000730 13 6 -0.000000580 -0.000000585 -0.000000510 14 6 -0.000000499 -0.000000010 -0.000000258 15 6 -0.000000494 0.000000085 0.000000151 16 6 -0.000000959 0.000000504 0.000000211 17 6 -0.000001001 0.000000740 0.000000419 18 6 -0.000000551 0.000000773 0.000000568 19 6 -0.000000169 0.000000360 0.000000381 20 6 -0.000000153 0.000000304 0.000000061 21 6 -0.000000031 -0.000000084 -0.000000144 22 6 0.000000006 -0.000000033 0.000000063 23 6 0.000000038 0.000000026 -0.000000073 24 6 0.000000466 -0.000000048 0.000000200 25 6 0.000000942 0.000000068 0.000000174 26 6 0.000000944 0.000000049 0.000000193 27 6 0.000001367 0.000000149 0.000000353 28 6 0.000001842 0.000000119 0.000000443 29 6 0.000001832 0.000000106 0.000000488 30 6 0.000001404 0.000000065 0.000000322 31 6 0.000002310 0.000000122 0.000000435 32 1 -0.000001490 -0.000000613 -0.000000783 33 1 -0.000001567 -0.000000584 -0.000000768 34 1 -0.000001296 0.000000465 0.000000192 35 1 -0.000000616 0.000000960 0.000000728 36 1 0.000000301 -0.000000078 -0.000000020 37 1 -0.000000133 -0.000000006 -0.000000026 38 1 0.000000602 0.000000010 0.000000134 39 1 0.000001390 0.000000086 0.000000299 40 1 0.000002199 0.000000140 0.000000507 41 1 0.000001398 0.000000096 0.000000315 42 1 -0.000000171 -0.000000617 -0.000000559 43 1 -0.000000508 -0.000000740 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000756 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 0.000000020 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 85 DE= 8.00D-11 DEPred=-8.46D-12 R=-9.46D+00 Trust test=-9.46D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00333 0.00501 0.00644 0.00992 Eigenvalues --- 0.01139 0.01484 0.01527 0.01701 0.01787 Eigenvalues --- 0.01814 0.01833 0.01882 0.02053 0.02065 Eigenvalues --- 0.02086 0.02115 0.02130 0.02133 0.02170 Eigenvalues --- 0.02174 0.02183 0.02202 0.02217 0.02231 Eigenvalues --- 0.02308 0.02409 0.02417 0.02471 0.02504 Eigenvalues --- 0.02519 0.04115 0.04716 0.04878 0.05284 Eigenvalues --- 0.05486 0.06287 0.06658 0.07146 0.07362 Eigenvalues --- 0.07483 0.08462 0.09358 0.11440 0.12695 Eigenvalues --- 0.14755 0.15658 0.15823 0.15910 0.15986 Eigenvalues --- 0.15997 0.16006 0.16010 0.16038 0.16096 Eigenvalues --- 0.16191 0.16368 0.18681 0.20956 0.22011 Eigenvalues --- 0.22513 0.22967 0.23073 0.23510 0.23785 Eigenvalues --- 0.23923 0.24213 0.24264 0.24732 0.25021 Eigenvalues --- 0.25160 0.25289 0.25500 0.25803 0.26283 Eigenvalues --- 0.27460 0.28452 0.31624 0.33415 0.34360 Eigenvalues --- 0.34378 0.34761 0.34996 0.35236 0.35325 Eigenvalues --- 0.35357 0.35398 0.35442 0.35586 0.35793 Eigenvalues --- 0.35852 0.36006 0.36287 0.36741 0.39870 Eigenvalues --- 0.39993 0.40580 0.41253 0.41777 0.42393 Eigenvalues --- 0.42964 0.43796 0.44862 0.45556 0.45773 Eigenvalues --- 0.46539 0.46552 0.46833 0.47289 0.48645 Eigenvalues --- 0.49295 0.50409 0.51454 0.51823 0.52189 Eigenvalues --- 0.53350 0.54120 0.54259 0.55716 0.57323 Eigenvalues --- 0.59772 0.66129 1.26452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.75907596D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53241 0.46759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 -0.00000 0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 0.00000 -0.00000 0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 -0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 -0.00000 0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 -0.00000 0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 0.00000 -0.00000 2.61855 R29 2.06027 0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R35 2.78023 0.00000 0.00000 -0.00000 0.00000 2.78023 R36 2.64893 0.00000 0.00000 -0.00000 0.00000 2.64893 R37 2.65045 -0.00000 0.00000 -0.00000 0.00000 2.65045 R38 2.61953 0.00000 -0.00000 0.00000 0.00000 2.61953 R39 2.04925 0.00000 -0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 -0.00000 -0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 -0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 -0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 -0.00000 0.00000 -0.00000 2.70211 R44 2.61743 0.00000 -0.00000 0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 0.00000 -0.00000 0.00000 1.55400 A2 1.90748 -0.00000 -0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 0.00000 -0.00000 0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 -0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 -0.00000 -0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 -0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 -0.00000 0.00000 -0.00000 -0.00000 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0.06789 D59 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 -0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 -0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 -0.00000 0.00000 0.07740 D72 -3.12301 -0.00000 0.00001 -0.00000 0.00001 -3.12300 D73 -3.06783 -0.00000 0.00000 -0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 -0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 0.00000 -0.00000 0.00354 D76 3.13518 -0.00000 0.00000 0.00000 0.00000 3.13518 D77 -3.13072 0.00000 -0.00000 0.00000 -0.00000 -3.13072 D78 0.00092 0.00000 -0.00000 0.00000 -0.00000 0.00092 D79 -3.08413 -0.00000 -0.00004 0.00000 -0.00004 -3.08417 D80 0.05776 -0.00000 -0.00004 -0.00000 -0.00004 0.05772 D81 0.06797 -0.00000 -0.00004 0.00000 -0.00004 0.06792 D82 -3.07332 -0.00000 -0.00004 0.00000 -0.00004 -3.07337 D83 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13888 D84 0.00763 -0.00000 -0.00000 0.00000 -0.00000 0.00762 D85 0.00241 0.00000 -0.00000 0.00000 -0.00000 0.00241 D86 -3.13426 0.00000 -0.00000 0.00000 -0.00000 -3.13427 D87 3.13911 0.00000 -0.00000 0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 -0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D93 3.13598 -0.00000 0.00000 -0.00000 0.00000 3.13598 D94 -0.00409 0.00000 0.00000 -0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.584035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190270 5.354458 7.722090 2 9 0 -0.344004 7.429793 1.434599 3 9 0 2.934382 10.161151 4.812045 4 8 0 2.704690 5.928748 5.037164 5 1 0 1.758401 5.737548 4.980419 6 7 0 5.193133 6.071986 1.651753 7 7 0 4.919352 8.139126 2.531012 8 7 0 4.746130 7.191222 3.480004 9 7 0 1.870564 7.727012 8.747128 10 7 0 -0.083964 9.144909 15.957701 11 6 0 5.185174 7.417335 1.457170 12 6 0 4.908815 5.969094 2.937719 13 6 0 4.398251 7.547533 4.833176 14 6 0 2.893234 7.321127 5.129240 15 6 0 2.002714 8.103250 4.109085 16 6 0 1.188290 7.402127 3.213853 17 6 0 0.434971 8.117601 2.294458 18 6 0 0.419862 9.513689 2.277642 19 6 0 1.253700 10.206751 3.140471 20 6 0 2.035008 9.495765 4.012566 21 6 0 2.540022 7.843625 6.467130 22 6 0 2.190736 7.122122 7.591760 23 6 0 1.766262 5.502504 9.344085 24 6 0 1.638427 6.849374 9.728966 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088883 6.426557 12.139422 27 6 0 0.740209 6.891740 13.397824 28 6 0 0.569744 8.267098 13.607350 29 6 0 0.752295 9.169068 12.548984 30 6 0 1.100374 8.693410 11.295568 31 6 0 0.209356 8.751034 14.903699 32 1 0 5.387092 7.879744 0.500213 33 1 0 4.812949 5.058635 3.511156 34 1 0 1.162585 6.319535 3.176733 35 1 0 -0.287893 10.011845 1.614650 36 1 0 2.549576 8.921497 6.592727 37 1 0 1.620465 4.619413 9.951615 38 1 0 1.220983 5.359270 12.000099 39 1 0 0.600887 6.196381 14.218096 40 1 0 0.620271 10.232784 12.714067 41 1 0 1.242759 9.382995 10.471279 42 1 0 4.653376 8.595536 4.974125 43 1 0 4.975030 6.932529 5.528057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089577 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801790 4.456079 4.580343 0.967078 0.000000 6 N 6.810361 5.705321 5.640095 4.204030 4.794711 7 N 6.492269 5.422932 3.637554 4.008903 4.664632 8 N 5.282179 5.490907 3.725217 2.861130 3.645674 9 N 2.604213 7.646289 4.747802 4.206347 4.261296 10 N 9.346923 14.626337 11.591756 11.720854 11.640668 11 C 7.243903 5.529238 4.883623 4.602722 5.194010 12 C 5.537009 5.655539 4.998482 3.044251 3.761827 13 C 4.246243 5.835510 2.995723 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543659 3.621257 2.365822 2.466284 2.532875 16 C 5.051842 2.348283 3.635280 2.791913 2.493312 17 C 6.338392 1.348791 4.094069 4.179131 3.824984 18 C 7.076408 2.374202 3.628390 5.068254 4.832797 19 C 6.738927 3.629622 2.370850 4.899400 4.859414 20 C 5.561933 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815086 2.875022 2.395552 2.693845 22 C 1.772462 6.665598 4.185155 2.866052 2.987150 23 C 1.683024 8.409973 6.603551 4.428533 4.369999 24 C 2.562588 8.547715 6.068235 4.898722 4.878447 25 C 3.992440 9.774585 7.074984 6.358556 6.314357 26 C 4.677101 10.846791 8.428731 7.300734 7.223179 27 C 6.056391 12.024299 9.445583 8.642174 8.556961 28 C 6.763569 12.235681 9.302491 9.136409 9.068377 29 C 6.318064 11.302943 8.099751 8.410646 8.370828 30 C 5.010610 10.045977 6.895935 7.027432 7.003658 31 C 8.187568 13.545056 10.547781 10.561274 10.485806 32 H 8.291697 5.824173 5.460082 5.620106 6.150500 33 H 4.969700 6.043893 5.590795 2.744185 3.456866 34 H 4.758968 2.556856 4.535584 2.447857 1.986703 35 H 8.070524 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099530 2.203553 3.376445 3.655547 37 H 2.415730 9.181337 7.671533 5.200167 5.097259 38 H 4.386446 10.879616 8.812600 7.142000 7.050377 39 H 6.740406 12.877575 10.470836 9.422693 9.321215 40 H 7.154216 11.662461 8.234209 9.044577 9.017306 41 H 4.968393 9.380533 5.957688 6.602929 6.610954 42 H 4.911495 6.233860 2.330742 3.303499 4.068048 43 H 3.880589 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007679 6.935781 6.024828 0.000000 10 N 15.554766 14.363870 13.521821 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014114 15.524617 12 C 1.321034 2.207841 1.346899 6.787524 14.301524 13 C 3.595904 2.433411 1.441892 4.662664 12.099460 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655155 12.075967 16 C 4.499801 3.863970 3.574009 5.584638 12.925230 17 C 5.218977 4.490668 4.566157 6.621967 13.711633 18 C 5.917869 4.711585 5.055306 6.866658 13.694300 19 C 5.901839 4.252472 4.626636 6.161512 12.930516 20 C 5.222017 3.514956 3.597878 5.056838 12.136696 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738015 5.838734 4.841627 1.342862 8.902522 23 C 8.440363 7.956867 6.791085 2.305574 7.773697 24 C 8.858985 8.014891 6.987431 1.337213 6.858080 25 C 10.281728 9.325375 8.352167 2.437193 5.387105 26 C 11.267732 10.484605 9.431102 3.716162 4.831590 27 C 12.588515 11.709348 10.700479 4.858431 3.508419 28 C 13.005019 11.900451 11.007400 5.060195 2.592690 29 C 12.168098 10.898850 10.104900 4.217127 3.509881 30 C 10.799338 9.576496 8.753922 2.832254 4.831356 31 C 14.409351 13.252996 12.390164 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445882 33 H 2.151464 3.234414 2.133861 6.572159 13.985488 34 H 4.316499 4.223881 3.700487 5.788915 13.148756 35 H 6.750224 5.609118 6.064392 7.794334 14.370674 36 H 6.286599 4.767124 4.184226 2.555249 9.730786 37 H 9.152138 8.850785 7.633199 3.342231 7.710919 38 H 11.107394 10.538935 9.400784 4.075533 5.629970 39 H 13.379730 12.609970 11.553328 5.821203 3.491284 40 H 12.672730 11.249894 10.561332 4.855793 3.492933 41 H 10.215296 8.838122 8.121294 2.471663 5.649576 42 H 4.206875 2.499572 2.052584 4.768011 11.974270 43 H 3.976661 3.231294 2.076979 4.542172 11.801081 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270065 1.550480 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365919 3.996516 3.598222 2.565561 1.398677 17 C 4.873998 5.004513 4.741061 3.835808 2.398103 18 C 5.270301 5.757652 5.120947 4.365376 2.801596 19 C 5.105960 5.599885 4.452515 3.869121 2.433917 20 C 4.557792 4.674556 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832789 5.511581 3.558635 2.568484 3.623119 23 C 8.806757 7.150865 5.608726 4.726772 5.850215 24 C 9.018015 7.588897 5.663286 4.791092 5.769573 25 C 10.383193 9.013998 6.984053 6.162054 7.047042 26 C 11.483542 9.973590 8.098749 7.293736 8.254253 27 C 12.751987 11.297891 9.336195 8.555079 9.452108 28 C 13.025020 11.745185 9.600071 8.841483 9.607148 29 C 12.072586 10.949562 8.686545 7.940473 8.598338 30 C 10.728841 9.580175 7.345171 6.566666 7.266914 31 C 14.399537 13.153281 10.973181 10.236596 10.961727 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186241 34 H 4.510353 3.770169 3.836837 2.794748 2.180994 35 H 6.058940 6.715663 6.196103 5.450860 3.887393 36 H 5.965133 5.257544 2.898516 2.195695 2.671528 37 H 9.627622 7.863181 6.518313 5.672257 6.813105 38 H 11.450056 9.802995 8.139306 7.338529 8.390985 39 H 13.614244 12.077119 10.213830 9.440721 10.382359 40 H 12.469275 11.495549 9.142874 8.436451 8.971721 41 H 10.032976 9.047056 6.716715 5.959258 6.533972 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550480 4.681612 4.983573 4.278510 3.001581 22 C 4.499930 5.668783 6.090602 5.496084 4.297564 23 C 6.443785 7.635988 8.236323 7.802403 6.666593 24 C 6.553995 7.637317 8.006603 7.404610 6.311726 25 C 7.861126 8.855492 9.106013 8.442832 7.428723 26 C 8.979276 10.010522 10.355321 9.762077 8.738477 27 C 10.206592 11.175001 11.429596 10.791953 9.825503 28 C 10.447753 11.314682 11.399067 10.667033 9.783481 29 C 9.510880 10.313176 10.282497 9.478835 8.638433 30 C 8.184696 9.044020 9.080690 8.295741 7.386435 31 C 11.808063 12.627158 12.650821 11.898878 11.068171 32 H 5.022141 5.272513 5.522898 5.428706 5.117091 33 H 4.326488 5.477620 6.377168 6.269670 5.258944 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848332 3.905028 2.692915 37 H 7.302583 8.501457 9.180699 8.817287 7.695646 38 H 9.020668 10.120557 10.603167 10.099116 9.031827 39 H 11.085677 12.078567 12.394020 11.799280 10.821067 40 H 9.929216 10.633748 10.463088 9.594563 8.846513 41 H 7.523100 8.313492 8.235892 7.376953 6.508099 42 H 4.065661 5.020357 5.102613 4.185224 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024017 4.730658 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220159 4.265429 2.794416 29 C 6.476243 5.552763 4.974254 3.757488 2.422286 30 C 5.109651 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748786 6.624667 5.695298 4.224309 32 H 6.611446 7.815416 9.847627 10.014191 11.360385 33 H 4.654046 5.271177 6.595633 7.207322 8.651507 34 H 3.879033 4.603662 6.250456 6.590820 7.961116 35 H 6.020369 7.086603 9.181388 8.919307 9.958127 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486786 1.081757 2.241121 2.944460 38 H 6.206902 4.845774 2.715189 2.748221 2.168154 39 H 8.157888 6.876987 5.059204 4.653513 3.405155 40 H 6.958286 6.195208 5.919934 4.625466 3.406385 41 H 4.481714 3.781777 4.074657 2.669610 2.150343 42 H 2.694568 3.884270 6.082666 5.894701 7.090497 43 H 2.764275 3.470894 5.186833 5.365395 6.680051 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492299 13.744746 13.969750 12.973689 11.643783 33 H 9.496676 10.848672 11.411930 10.726924 9.359052 34 H 8.963631 10.245805 10.627428 9.804452 8.458997 35 H 11.203599 12.232548 12.149260 11.015985 9.868420 36 H 6.254932 7.328238 7.317985 6.226437 4.926350 37 H 2.887014 4.220743 5.270106 5.310311 4.321360 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876025 3.396044 2.145502 1.084091 42 H 8.291656 9.443225 9.555966 8.539664 7.252174 43 H 7.685590 8.936923 9.298526 8.492762 7.167833 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830312 4.165822 0.000000 34 H 12.014266 5.238747 3.876449 0.000000 35 H 13.357984 6.163869 7.358642 4.263467 0.000000 36 H 8.635853 6.801137 5.435130 4.512534 5.832781 37 H 6.601868 10.683925 7.201693 6.999936 10.110645 38 H 4.578028 12.488260 9.222513 8.875658 11.479578 39 H 2.673873 14.626066 11.561769 11.056328 13.198278 40 H 2.675617 13.320571 11.359751 10.323196 11.138699 41 H 4.594959 10.902175 8.938101 7.912119 9.009896 42 H 10.879795 4.589836 3.830850 4.538328 6.140696 43 H 10.673391 5.132858 2.757832 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610166 2.214331 0.000000 39 H 8.328860 4.661462 2.450467 0.000000 40 H 6.550763 6.335729 4.962030 4.307555 0.000000 41 H 4.118728 4.806706 4.304431 4.960357 2.477848 42 H 2.674340 7.055743 8.462803 10.374469 8.879933 43 H 3.312452 6.014273 7.645609 9.756630 9.027422 41 42 43 41 H 0.000000 42 H 6.516985 0.000000 43 H 6.661086 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149176 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050242340 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2908 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-15 for 1713 222. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 3 cycles NFock= 3 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 -0.000000438 -0.000000063 -0.000000152 2 9 -0.000001358 0.000001022 0.000000647 3 9 0.000000226 -0.000000132 -0.000000063 4 8 -0.000000899 -0.000000062 -0.000000220 5 1 -0.000001041 0.000000221 0.000000010 6 7 -0.000001719 -0.000000631 -0.000000832 7 7 -0.000000921 -0.000000588 -0.000000621 8 7 -0.000000956 -0.000000569 -0.000000669 9 7 0.000000485 0.000000057 0.000000102 10 7 0.000002683 0.000000174 0.000000583 11 6 -0.000001386 -0.000000579 -0.000000756 12 6 -0.000001451 -0.000000568 -0.000000732 13 6 -0.000000506 -0.000000554 -0.000000589 14 6 -0.000000463 -0.000000184 -0.000000235 15 6 -0.000000523 0.000000241 0.000000084 16 6 -0.000001040 0.000000406 0.000000148 17 6 -0.000000981 0.000000845 0.000000428 18 6 -0.000000488 0.000000868 0.000000623 19 6 -0.000000225 0.000000014 0.000000310 20 6 -0.000000217 0.000000446 0.000000063 21 6 -0.000000024 -0.000000064 -0.000000101 22 6 0.000000019 -0.000000095 0.000000016 23 6 -0.000000016 0.000000002 0.000000045 24 6 0.000000471 -0.000000056 0.000000103 25 6 0.000000950 0.000000037 0.000000206 26 6 0.000000958 0.000000052 0.000000200 27 6 0.000001420 -0.000000025 0.000000285 28 6 0.000001864 0.000000084 0.000000335 29 6 0.000001839 0.000000192 0.000000343 30 6 0.000001388 0.000000081 0.000000296 31 6 0.000002228 0.000000254 0.000000774 32 1 -0.000001485 -0.000000606 -0.000000783 33 1 -0.000001564 -0.000000599 -0.000000776 34 1 -0.000001275 0.000000459 0.000000190 35 1 -0.000000580 0.000000945 0.000000742 36 1 0.000000301 -0.000000040 -0.000000029 37 1 -0.000000112 -0.000000001 -0.000000014 38 1 0.000000616 0.000000022 0.000000124 39 1 0.000001398 0.000000087 0.000000336 40 1 0.000002169 0.000000167 0.000000524 41 1 0.000001378 0.000000089 0.000000314 42 1 -0.000000192 -0.000000602 -0.000000551 43 1 -0.000000535 -0.000000745 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002683 RMS 0.000000757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000040 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 86 DE= -1.05D-11 DEPred=-5.58D-12 R= 1.87D+00 Trust test= 1.87D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00301 0.00503 0.00618 0.00987 Eigenvalues --- 0.01130 0.01482 0.01527 0.01700 0.01788 Eigenvalues --- 0.01794 0.01827 0.01887 0.02051 0.02064 Eigenvalues --- 0.02077 0.02121 0.02131 0.02136 0.02170 Eigenvalues --- 0.02174 0.02185 0.02201 0.02221 0.02238 Eigenvalues --- 0.02307 0.02406 0.02419 0.02469 0.02502 Eigenvalues --- 0.02520 0.04124 0.04712 0.04874 0.05282 Eigenvalues --- 0.05483 0.06240 0.06655 0.07042 0.07361 Eigenvalues --- 0.07487 0.08462 0.09340 0.11290 0.12680 Eigenvalues --- 0.14743 0.15658 0.15803 0.15906 0.15985 Eigenvalues --- 0.15997 0.16006 0.16012 0.16038 0.16095 Eigenvalues --- 0.16193 0.16345 0.18666 0.20830 0.22008 Eigenvalues --- 0.22515 0.22931 0.23065 0.23521 0.23787 Eigenvalues --- 0.23922 0.24217 0.24268 0.24732 0.25030 Eigenvalues --- 0.25160 0.25291 0.25504 0.25805 0.26308 Eigenvalues --- 0.27449 0.28449 0.31601 0.33404 0.34349 Eigenvalues --- 0.34371 0.34760 0.34997 0.35235 0.35325 Eigenvalues --- 0.35356 0.35396 0.35442 0.35586 0.35794 Eigenvalues --- 0.35854 0.36006 0.36316 0.36763 0.39868 Eigenvalues --- 0.39975 0.40679 0.41264 0.41798 0.42395 Eigenvalues --- 0.42929 0.43770 0.44871 0.45559 0.45764 Eigenvalues --- 0.46543 0.46572 0.46829 0.47284 0.48648 Eigenvalues --- 0.49282 0.50434 0.51460 0.51907 0.52199 Eigenvalues --- 0.53318 0.54130 0.54244 0.55704 0.57314 Eigenvalues --- 0.59758 0.66130 1.26459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.64303561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35674 0.64326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 -0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 -0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 -0.00000 0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 -0.00000 0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 0.00000 2.54527 R12 2.72478 -0.00000 -0.00000 0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 -0.00000 0.00000 2.53764 R14 2.52697 0.00000 -0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 -0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 0.00000 -0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 -0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 -0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 -0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 1.78568 A5 1.91556 0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 -0.00000 0.00000 2.11322 A7 2.25391 -0.00000 -0.00000 0.00000 -0.00000 2.25391 A8 1.95787 -0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 -0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 -0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 -0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 -0.00000 0.00000 0.00000 2.21616 A14 2.14159 0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 -0.00000 0.00000 1.87873 A17 1.90752 0.00000 -0.00000 0.00000 -0.00000 1.90752 A18 1.92154 -0.00000 -0.00000 0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 -0.00000 0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 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0.00000 -0.00000 -3.12981 D41 2.00260 -0.00000 -0.00000 0.00000 -0.00000 2.00260 D42 -1.08520 0.00000 -0.00000 0.00000 -0.00000 -1.08520 D43 -2.18309 -0.00000 -0.00000 0.00000 -0.00000 -2.18309 D44 1.01229 0.00000 -0.00000 0.00000 -0.00000 1.01229 D45 0.11203 0.00000 0.00000 -0.00000 0.00000 0.11203 D46 -3.02588 0.00000 0.00000 -0.00000 0.00000 -3.02588 D47 -1.93161 0.00000 0.00000 -0.00000 0.00000 -1.93161 D48 1.21367 0.00000 0.00000 -0.00000 0.00000 1.21367 D49 2.25254 0.00000 0.00000 -0.00000 0.00000 2.25254 D50 -0.88537 0.00000 0.00000 -0.00000 0.00000 -0.88536 D51 -3.11150 0.00000 0.00000 -0.00000 0.00000 -3.11150 D52 -0.02702 0.00000 0.00000 -0.00000 0.00000 -0.02701 D53 -0.02153 0.00000 0.00000 -0.00000 -0.00000 -0.02153 D54 3.06296 -0.00000 -0.00000 -0.00000 -0.00000 3.06296 D55 0.05263 -0.00000 -0.00000 0.00000 -0.00000 0.05263 D56 -3.12650 -0.00000 -0.00000 0.00000 -0.00000 -3.12650 D57 -3.03616 0.00000 -0.00000 0.00000 0.00000 -3.03616 D58 0.06789 -0.00000 -0.00000 0.00000 0.00000 0.06789 D59 3.13898 0.00000 0.00000 -0.00000 0.00000 3.13898 D60 -0.05195 -0.00000 0.00000 -0.00000 0.00000 -0.05195 D61 0.05231 0.00000 0.00000 -0.00000 0.00000 0.05231 D62 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D63 -3.10966 -0.00000 -0.00000 0.00000 0.00000 -3.10966 D64 0.08273 -0.00000 -0.00000 0.00000 -0.00000 0.08273 D65 0.08200 0.00000 -0.00000 0.00000 -0.00000 0.08200 D66 -3.00880 0.00000 -0.00000 0.00000 -0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 0.00000 -0.00000 0.00000 3.05220 D69 3.06469 -0.00000 0.00000 -0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 -0.00000 0.00000 -0.03856 D71 0.07740 0.00000 -0.00000 0.00000 -0.00000 0.07740 D72 -3.12300 0.00000 -0.00000 0.00000 -0.00000 -3.12301 D73 -3.06783 0.00000 -0.00000 -0.00000 -0.00000 -3.06783 D74 0.01495 0.00000 -0.00000 0.00000 -0.00000 0.01495 D75 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.642259D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190258 5.354459 7.722087 2 9 0 -0.343997 7.429806 1.434588 3 9 0 2.934387 10.161151 4.812046 4 8 0 2.704680 5.928749 5.037162 5 1 0 1.758390 5.737552 4.980416 6 7 0 5.193133 6.071978 1.651758 7 7 0 4.919356 8.139119 2.531016 8 7 0 4.746128 7.191215 3.480007 9 7 0 1.870560 7.727013 8.747128 10 7 0 -0.083956 9.144906 15.957706 11 6 0 5.185179 7.417327 1.457175 12 6 0 4.908811 5.969087 2.937723 13 6 0 4.398248 7.547528 4.833179 14 6 0 2.893229 7.321127 5.129239 15 6 0 2.002714 8.103253 4.109082 16 6 0 1.188291 7.402134 3.213848 17 6 0 0.434977 8.117611 2.294450 18 6 0 0.419872 9.513699 2.277636 19 6 0 1.253710 10.206757 3.140467 20 6 0 2.035013 9.495769 4.012564 21 6 0 2.540016 7.843625 6.467129 22 6 0 2.190729 7.122123 7.591759 23 6 0 1.766253 5.502505 9.344084 24 6 0 1.638423 6.849375 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088915 6.426559 12.139429 27 6 0 0.740243 6.891741 13.397833 28 6 0 0.569748 8.267096 13.607352 29 6 0 0.752267 9.169064 12.548980 30 6 0 1.100344 8.693407 11.295562 31 6 0 0.209363 8.751031 14.903703 32 1 0 5.387100 7.879735 0.500218 33 1 0 4.812940 5.058628 3.511160 34 1 0 1.162583 6.319542 3.176726 35 1 0 -0.287879 10.011858 1.614641 36 1 0 2.549573 8.921497 6.592726 37 1 0 1.620452 4.619414 9.951613 38 1 0 1.221041 5.359275 12.000111 39 1 0 0.600947 6.196384 14.218111 40 1 0 0.620219 10.232778 12.714058 41 1 0 1.242704 9.382991 10.471268 42 1 0 4.653376 8.595530 4.974129 43 1 0 4.975022 6.932522 5.528061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089581 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801790 4.456080 4.580343 0.967079 0.000000 6 N 6.810358 5.705319 5.640097 4.204030 4.794712 7 N 6.492267 5.422930 3.637556 4.008902 4.664632 8 N 5.282176 5.490905 3.725218 2.861130 3.645674 9 N 2.604214 7.646295 4.747802 4.206347 4.261297 10 N 9.346922 14.626351 11.591759 11.720854 11.640669 11 C 7.243901 5.529236 4.883625 4.602722 5.194011 12 C 5.537006 5.655538 4.998484 3.044251 3.761828 13 C 4.246241 5.835509 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543660 3.621257 2.365822 2.466284 2.532876 16 C 5.051845 2.348283 3.635280 2.791913 2.493313 17 C 6.338396 1.348791 4.094069 4.179131 3.824986 18 C 7.076411 2.374202 3.628390 5.068254 4.832798 19 C 6.738929 3.629621 2.370850 4.899400 4.859414 20 C 5.561934 4.071100 1.375056 3.771192 3.890688 21 C 2.809484 5.815088 2.875022 2.395552 2.693844 22 C 1.772463 6.665602 4.185155 2.866052 2.987150 23 C 1.683024 8.409980 6.603551 4.428533 4.370000 24 C 2.562588 8.547723 6.068235 4.898721 4.878448 25 C 3.992440 9.774595 7.074985 6.358556 6.314359 26 C 4.677101 10.846813 8.428730 7.300734 7.223185 27 C 6.056391 12.024321 9.445583 8.642174 8.556966 28 C 6.763568 12.235692 9.302493 9.136409 9.068379 29 C 6.318064 11.302943 8.099755 8.410646 8.370825 30 C 5.010610 10.045975 6.895939 7.027432 7.003654 31 C 8.187567 13.545069 10.547784 10.561274 10.485808 32 H 8.291695 5.824170 5.460085 5.620106 6.150501 33 H 4.969696 6.043892 5.590796 2.744185 3.456867 34 H 4.758971 2.556857 4.535584 2.447857 1.986704 35 H 8.070528 2.588931 4.541881 6.110715 5.812516 36 H 3.758767 6.099531 2.203553 3.376445 3.655547 37 H 2.415731 9.181344 7.671533 5.200167 5.097260 38 H 4.386445 10.879647 8.812596 7.141999 7.050387 39 H 6.740406 12.877604 10.470834 9.422693 9.321223 40 H 7.154215 11.662453 8.234215 9.044577 9.017300 41 H 4.968393 9.380519 5.957694 6.602929 6.610946 42 H 4.911493 6.233859 2.330743 3.303499 4.068048 43 H 3.880586 6.730214 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007678 6.935780 6.024826 0.000000 10 N 15.554764 14.363869 13.521818 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014114 15.524616 12 C 1.321034 2.207841 1.346899 6.787522 14.301520 13 C 3.595904 2.433411 1.441892 4.662662 12.099457 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510354 3.316381 2.958694 4.655158 12.075973 16 C 4.499800 3.863969 3.574008 5.584642 12.925238 17 C 5.218977 4.490666 4.566156 6.621972 13.711644 18 C 5.917870 4.711584 5.055306 6.866664 13.694312 19 C 5.901839 4.252472 4.626636 6.161516 12.930525 20 C 5.222018 3.514957 3.597878 5.056841 12.136702 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738014 5.838733 4.841625 1.342862 8.902523 23 C 8.440360 7.956864 6.791082 2.305574 7.773696 24 C 8.858983 8.014888 6.987428 1.337213 6.858080 25 C 10.281725 9.325373 8.352164 2.437193 5.387105 26 C 11.267723 10.484596 9.431092 3.716162 4.831591 27 C 12.588506 11.709340 10.700470 4.858431 3.508419 28 C 13.005017 11.900450 11.007397 5.060196 2.592690 29 C 12.168101 10.898855 10.104904 4.217128 3.509881 30 C 10.799341 9.576501 8.753926 2.832255 4.831356 31 C 14.409349 13.252995 12.390161 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572156 13.985483 34 H 4.316497 4.223878 3.700485 5.788919 13.148763 35 H 6.750224 5.609117 6.064391 7.794340 14.370688 36 H 6.286600 4.767125 4.184226 2.555250 9.730788 37 H 9.152135 8.850783 7.633197 3.342231 7.710916 38 H 11.107379 10.538921 9.400767 4.075532 5.629971 39 H 13.379718 12.609959 11.553315 5.821202 3.491284 40 H 12.672737 11.249904 10.561341 4.855795 3.492933 41 H 10.215305 8.838133 8.121305 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768009 11.974268 43 H 3.976661 3.231294 2.076979 4.542168 11.801075 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365918 3.996516 3.598221 2.565561 1.398677 17 C 4.873997 5.004513 4.741061 3.835808 2.398103 18 C 5.270301 5.757652 5.120947 4.365376 2.801596 19 C 5.105961 5.599885 4.452515 3.869121 2.433917 20 C 4.557793 4.674557 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432383 22 C 6.832788 5.511579 3.558633 2.568484 3.623121 23 C 8.806754 7.150862 5.608723 4.726772 5.850218 24 C 9.018013 7.588894 5.663283 4.791092 5.769576 25 C 10.383191 9.013995 6.984050 6.162054 7.047046 26 C 11.483534 9.973579 8.098738 7.293735 8.254260 27 C 12.751980 11.297882 9.336185 8.555078 9.452115 28 C 13.025019 11.745182 9.600068 8.841483 9.607152 29 C 12.072590 10.949565 8.686549 7.940475 8.598340 30 C 10.728845 9.580178 7.345176 6.566668 7.266915 31 C 14.399536 13.153277 10.973178 10.236596 10.961732 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510351 3.770168 3.836836 2.794748 2.180994 35 H 6.058939 6.715663 6.196103 5.450860 3.887393 36 H 5.965134 5.257545 2.898516 2.195695 2.671529 37 H 9.627620 7.863178 6.518310 5.672257 6.813107 38 H 11.450043 9.802979 8.139288 7.338526 8.390994 39 H 13.614234 12.077106 10.213815 9.440720 10.382368 40 H 12.469283 11.495556 9.142884 8.436454 8.971721 41 H 10.032986 9.047065 6.716728 5.959261 6.533969 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806345 2.398041 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681614 4.983574 4.278511 3.001582 22 C 4.499933 5.668786 6.090605 5.496087 4.297566 23 C 6.443790 7.635994 8.236328 7.802407 6.666595 24 C 6.554000 7.637324 8.006609 7.404615 6.311729 25 C 7.861132 8.855501 9.106022 8.442838 7.428727 26 C 8.979289 10.010540 10.355338 9.762089 8.738483 27 C 10.206606 11.175019 11.429614 10.791966 9.825510 28 C 10.447760 11.314692 11.399077 10.667041 9.783486 29 C 9.510881 10.313177 10.282498 9.478838 8.638435 30 C 8.184695 9.044019 9.080689 8.295741 7.386437 31 C 11.808071 12.627168 12.650832 11.898887 11.068177 32 H 5.022140 5.272512 5.522898 5.428707 5.117092 33 H 4.326488 5.477620 6.377169 6.269670 5.258945 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857255 4.848333 3.905028 2.692916 37 H 7.302587 8.501463 9.180705 8.817290 7.695648 38 H 9.020686 10.120582 10.603190 10.099131 9.031835 39 H 11.085694 12.078590 12.394043 11.799296 10.821075 40 H 9.929212 10.633742 10.463084 9.594562 8.846514 41 H 7.523092 8.313481 8.235882 7.376947 6.508097 42 H 4.065660 5.020356 5.102613 4.185223 2.931017 43 H 4.462674 5.698481 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807089 3.606967 2.556861 1.471237 0.000000 26 C 6.024016 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815415 9.847625 10.014190 11.360383 33 H 4.654046 5.271175 6.595629 7.207318 8.651502 34 H 3.879034 4.603665 6.250461 6.590825 7.961122 35 H 6.020370 7.086607 9.181394 8.919315 9.958137 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944458 38 H 6.206898 4.845772 2.715190 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481718 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884268 6.082663 5.894698 7.090494 43 H 2.764274 3.470891 5.186827 5.365389 6.680045 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492292 13.744740 13.969750 12.973693 11.643788 33 H 9.496664 10.848661 11.411925 10.726926 9.359055 34 H 8.963645 10.245818 10.627435 9.804452 8.458996 35 H 11.203620 12.232570 12.149273 11.015987 9.868419 36 H 6.254931 7.328237 7.317987 6.226440 4.926353 37 H 2.887013 4.220742 5.270103 5.310309 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291643 9.443214 9.555963 8.539670 7.252182 43 H 7.685572 8.936908 9.298520 8.492766 7.167839 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830308 4.165823 0.000000 34 H 12.014273 5.238744 3.876449 0.000000 35 H 13.357997 6.163868 7.358643 4.263467 0.000000 36 H 8.635854 6.801139 5.435130 4.512535 5.832782 37 H 6.601865 10.683922 7.201689 6.999941 10.110651 38 H 4.578029 12.488247 9.222495 8.875678 11.479606 39 H 2.673873 14.626056 11.561754 11.056345 13.198306 40 H 2.675617 13.320580 11.359756 10.323191 11.138694 41 H 4.594959 10.902185 8.938110 7.912110 9.009883 42 H 10.879792 4.589836 3.830850 4.538327 6.140695 43 H 10.673385 5.132858 2.757832 4.520975 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610162 2.214332 0.000000 39 H 8.328858 4.661462 2.450467 0.000000 40 H 6.550768 6.335726 4.962030 4.307555 0.000000 41 H 4.118734 4.806704 4.304431 4.960358 2.477848 42 H 2.674341 7.055740 8.462783 10.374453 8.879946 43 H 3.312452 6.014268 7.645581 9.756607 9.027433 41 42 43 41 H 0.000000 42 H 6.517002 0.000000 43 H 6.661103 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049079630 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 1659. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2908 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2514 1728. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000449 -0.000000036 -0.000000084 2 9 -0.000001408 0.000000983 0.000000587 3 9 0.000000270 -0.000000084 -0.000000024 4 8 -0.000000945 -0.000000025 -0.000000208 5 1 -0.000001010 0.000000198 0.000000002 6 7 -0.000001723 -0.000000578 -0.000000852 7 7 -0.000000920 -0.000000601 -0.000000629 8 7 -0.000000952 -0.000000546 -0.000000650 9 7 0.000000493 -0.000000008 0.000000088 10 7 0.000002664 0.000000196 0.000000638 11 6 -0.000001383 -0.000000629 -0.000000757 12 6 -0.000001446 -0.000000574 -0.000000739 13 6 -0.000000524 -0.000000542 -0.000000554 14 6 -0.000000520 -0.000000098 -0.000000225 15 6 -0.000000556 0.000000147 0.000000051 16 6 -0.000000912 0.000000491 0.000000280 17 6 -0.000000962 0.000000713 0.000000475 18 6 -0.000000600 0.000000724 0.000000502 19 6 -0.000000167 0.000000556 0.000000349 20 6 -0.000000203 0.000000066 0.000000114 21 6 -0.000000036 -0.000000090 -0.000000072 22 6 0.000000033 -0.000000060 -0.000000036 23 6 0.000000008 -0.000000022 -0.000000036 24 6 0.000000469 0.000000028 0.000000065 25 6 0.000000947 0.000000062 0.000000210 26 6 0.000000943 0.000000047 0.000000202 27 6 0.000001375 0.000000119 0.000000331 28 6 0.000001831 0.000000118 0.000000462 29 6 0.000001842 0.000000107 0.000000445 30 6 0.000001404 0.000000080 0.000000308 31 6 0.000002315 0.000000139 0.000000474 32 1 -0.000001491 -0.000000608 -0.000000769 33 1 -0.000001562 -0.000000603 -0.000000773 34 1 -0.000001284 0.000000493 0.000000181 35 1 -0.000000605 0.000000975 0.000000720 36 1 0.000000307 -0.000000106 -0.000000026 37 1 -0.000000110 0.000000008 -0.000000015 38 1 0.000000601 0.000000007 0.000000115 39 1 0.000001387 0.000000083 0.000000302 40 1 0.000002194 0.000000155 0.000000510 41 1 0.000001397 0.000000083 0.000000323 42 1 -0.000000184 -0.000000632 -0.000000561 43 1 -0.000000526 -0.000000740 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002664 RMS 0.000000755 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 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 87 DE= 4.05D-11 DEPred=-7.64D-12 R=-5.30D+00 Trust test=-5.30D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00328 0.00500 0.00666 0.00990 Eigenvalues --- 0.01145 0.01484 0.01528 0.01702 0.01787 Eigenvalues --- 0.01815 0.01838 0.01878 0.02054 0.02065 Eigenvalues --- 0.02089 0.02115 0.02130 0.02133 0.02171 Eigenvalues --- 0.02174 0.02182 0.02202 0.02216 0.02230 Eigenvalues --- 0.02308 0.02411 0.02417 0.02473 0.02504 Eigenvalues --- 0.02519 0.04113 0.04718 0.04881 0.05305 Eigenvalues --- 0.05487 0.06325 0.06661 0.07171 0.07365 Eigenvalues --- 0.07486 0.08462 0.09357 0.11470 0.12700 Eigenvalues --- 0.14758 0.15643 0.15837 0.15912 0.15987 Eigenvalues --- 0.15997 0.16006 0.16011 0.16040 0.16096 Eigenvalues --- 0.16183 0.16378 0.18688 0.21019 0.22012 Eigenvalues --- 0.22517 0.22964 0.23069 0.23508 0.23785 Eigenvalues --- 0.23938 0.24216 0.24270 0.24734 0.25011 Eigenvalues --- 0.25161 0.25295 0.25501 0.25803 0.26278 Eigenvalues --- 0.27463 0.28455 0.31594 0.33438 0.34355 Eigenvalues --- 0.34398 0.34754 0.34998 0.35235 0.35325 Eigenvalues --- 0.35357 0.35399 0.35442 0.35588 0.35792 Eigenvalues --- 0.35850 0.36010 0.36268 0.36730 0.39874 Eigenvalues --- 0.40017 0.40578 0.41282 0.41785 0.42394 Eigenvalues --- 0.42971 0.43846 0.44901 0.45563 0.45757 Eigenvalues --- 0.46535 0.46546 0.46847 0.47273 0.48635 Eigenvalues --- 0.49287 0.50468 0.51445 0.51790 0.52187 Eigenvalues --- 0.53313 0.54116 0.54268 0.55711 0.57306 Eigenvalues --- 0.59778 0.66149 1.26446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.78357717D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62998 0.37002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 -0.00000 0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 -0.00000 0.00000 -0.00000 3.18045 R3 2.54885 0.00000 0.00000 -0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 0.00000 -0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 -0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 -0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 -0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92998 0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 -0.00000 0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 -0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 -0.00000 0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 -0.00000 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A4 1.78568 0.00000 -0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 -0.00000 0.00000 -0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 -0.00000 0.00000 2.01043 A10 2.15142 0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 -0.00000 0.00000 -0.00000 2.12130 A12 1.92544 0.00000 -0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 -0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 -0.00000 0.00000 0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 0.00000 -0.00000 1.87873 A17 1.90752 -0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 -0.00000 0.00000 1.92154 A19 1.88471 0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 0.00000 -0.00000 0.00000 1.95590 A23 1.95679 0.00000 0.00000 -0.00000 0.00000 1.95679 A24 1.93388 0.00000 0.00000 0.00000 0.00000 1.93388 A25 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A26 1.85190 0.00000 -0.00000 -0.00000 -0.00000 1.85190 A27 2.09257 -0.00000 0.00000 -0.00000 0.00000 2.09257 A28 2.13027 0.00000 -0.00000 0.00000 -0.00000 2.13027 A29 2.05914 0.00000 -0.00000 0.00000 -0.00000 2.05914 A30 2.07354 0.00000 -0.00000 0.00000 -0.00000 2.07354 A31 2.13718 -0.00000 0.00000 -0.00000 0.00000 2.13718 A32 2.07109 -0.00000 -0.00000 0.00000 -0.00000 2.07109 A33 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08972 -0.00000 -0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 A38 2.14214 0.00000 -0.00000 0.00000 0.00000 2.14214 A39 2.07150 -0.00000 -0.00000 0.00000 -0.00000 2.07150 A40 2.04603 -0.00000 -0.00000 0.00000 -0.00000 2.04603 A41 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0.00000 0.00000 -2.41204 D23 -1.32248 -0.00000 0.00000 0.00000 0.00000 -1.32248 D24 2.84432 -0.00000 0.00000 -0.00000 0.00000 2.84432 D25 0.76717 0.00000 0.00000 -0.00000 0.00000 0.76717 D26 0.01008 -0.00000 -0.00000 -0.00000 -0.00000 0.01008 D27 -3.07963 -0.00000 -0.00000 -0.00000 -0.00000 -3.07963 D28 -0.00883 0.00000 0.00000 0.00000 0.00000 -0.00883 D29 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 1.14124 0.00000 0.00000 0.00000 0.00000 1.14124 D31 -0.97579 0.00000 0.00000 0.00000 0.00000 -0.97579 D32 -3.02513 0.00000 0.00000 0.00000 0.00000 -3.02513 D33 -3.05036 -0.00000 0.00000 0.00000 0.00000 -3.05036 D34 1.11580 0.00000 0.00000 0.00000 0.00000 1.11580 D35 -0.93355 -0.00000 0.00000 0.00000 0.00000 -0.93354 D36 -0.96168 -0.00000 0.00000 0.00000 0.00000 -0.96168 D37 -3.07872 0.00000 0.00000 0.00000 0.00000 -3.07872 D38 1.15513 -0.00000 0.00000 0.00000 0.00000 1.15513 D39 -0.04201 -0.00000 0.00000 -0.00000 0.00000 -0.04201 D40 -3.12981 -0.00000 0.00000 -0.00000 0.00000 -3.12981 D41 2.00260 0.00000 0.00000 -0.00000 0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 -0.00000 0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 0.00000 0.00000 -2.18309 D44 1.01229 -0.00000 0.00000 0.00000 0.00000 1.01229 D45 0.11203 -0.00000 -0.00000 0.00000 -0.00000 0.11203 D46 -3.02588 -0.00000 -0.00000 0.00000 -0.00000 -3.02588 D47 -1.93161 -0.00000 -0.00000 0.00000 -0.00000 -1.93161 D48 1.21367 -0.00000 -0.00000 0.00000 -0.00000 1.21367 D49 2.25254 -0.00000 -0.00000 -0.00000 -0.00000 2.25254 D50 -0.88536 -0.00000 -0.00000 0.00000 -0.00000 -0.88537 D51 -3.11150 -0.00000 -0.00000 0.00000 -0.00000 -3.11150 D52 -0.02701 -0.00000 -0.00000 0.00000 -0.00000 -0.02701 D53 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D54 3.06296 0.00000 0.00000 0.00000 0.00000 3.06296 D55 0.05263 0.00000 0.00000 0.00000 0.00000 0.05263 D56 -3.12650 0.00000 0.00000 -0.00000 0.00000 -3.12650 D57 -3.03616 0.00000 -0.00000 0.00000 0.00000 -3.03616 D58 0.06789 -0.00000 -0.00000 -0.00000 -0.00000 0.06789 D59 3.13898 0.00000 -0.00000 0.00000 0.00000 3.13898 D60 -0.05195 0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 -0.00000 0.00000 0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 -0.00000 -0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 -0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 -0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 0.00000 -0.00000 0.00000 0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12301 0.00000 0.00000 0.00000 0.00000 -3.12301 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D77 -3.13072 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0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.694143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190263 5.354458 7.722088 2 9 0 -0.344000 7.429801 1.434592 3 9 0 2.934385 10.161151 4.812046 4 8 0 2.704684 5.928749 5.037163 5 1 0 1.758394 5.737551 4.980417 6 7 0 5.193133 6.071981 1.651756 7 7 0 4.919355 8.139122 2.531014 8 7 0 4.746129 7.191218 3.480006 9 7 0 1.870561 7.727012 8.747128 10 7 0 -0.083959 9.144907 15.957704 11 6 0 5.185177 7.417330 1.457173 12 6 0 4.908812 5.969090 2.937722 13 6 0 4.398249 7.547529 4.833178 14 6 0 2.893231 7.321127 5.129239 15 6 0 2.002714 8.103252 4.109083 16 6 0 1.188290 7.402132 3.213850 17 6 0 0.434974 8.117607 2.294453 18 6 0 0.419868 9.513695 2.277638 19 6 0 1.253706 10.206755 3.140469 20 6 0 2.035011 9.495767 4.012565 21 6 0 2.540018 7.843625 6.467129 22 6 0 2.190732 7.122123 7.591759 23 6 0 1.766257 5.502504 9.344084 24 6 0 1.638425 6.849375 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088903 6.426558 12.139427 27 6 0 0.740230 6.891740 13.397829 28 6 0 0.569746 8.267097 13.607351 29 6 0 0.752277 9.169066 12.548982 30 6 0 1.100355 8.693408 11.295564 31 6 0 0.209360 8.751032 14.903702 32 1 0 5.387097 7.879739 0.500216 33 1 0 4.812943 5.058631 3.511158 34 1 0 1.162584 6.319539 3.176729 35 1 0 -0.287884 10.011853 1.614645 36 1 0 2.549574 8.921497 6.592726 37 1 0 1.620457 4.619414 9.951614 38 1 0 1.221019 5.359273 12.000107 39 1 0 0.600925 6.196383 14.218106 40 1 0 0.620238 10.232780 12.714061 41 1 0 1.242724 9.382992 10.471272 42 1 0 4.653376 8.595532 4.974128 43 1 0 4.975025 6.932524 5.528060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089579 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801790 4.456080 4.580343 0.967079 0.000000 6 N 6.810360 5.705320 5.640096 4.204030 4.794712 7 N 6.492268 5.422931 3.637556 4.008902 4.664632 8 N 5.282177 5.490906 3.725218 2.861130 3.645674 9 N 2.604214 7.646293 4.747802 4.206347 4.261297 10 N 9.346922 14.626345 11.591758 11.720854 11.640669 11 C 7.243902 5.529237 4.883624 4.602722 5.194011 12 C 5.537007 5.655538 4.998483 3.044251 3.761828 13 C 4.246242 5.835509 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543660 3.621257 2.365822 2.466284 2.532876 16 C 5.051844 2.348283 3.635280 2.791913 2.493313 17 C 6.338395 1.348791 4.094069 4.179131 3.824985 18 C 7.076410 2.374202 3.628390 5.068254 4.832798 19 C 6.738928 3.629621 2.370850 4.899400 4.859414 20 C 5.561934 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815087 2.875023 2.395552 2.693844 22 C 1.772463 6.665601 4.185155 2.866052 2.987150 23 C 1.683024 8.409977 6.603551 4.428533 4.370000 24 C 2.562588 8.547720 6.068235 4.898722 4.878448 25 C 3.992440 9.774591 7.074984 6.358556 6.314358 26 C 4.677101 10.846805 8.428731 7.300734 7.223182 27 C 6.056391 12.024313 9.445583 8.642174 8.556964 28 C 6.763568 12.235688 9.302492 9.136409 9.068378 29 C 6.318064 11.302943 8.099753 8.410646 8.370826 30 C 5.010610 10.045976 6.895937 7.027432 7.003655 31 C 8.187568 13.545064 10.547783 10.561274 10.485807 32 H 8.291696 5.824171 5.460084 5.620106 6.150501 33 H 4.969698 6.043893 5.590796 2.744185 3.456866 34 H 4.758970 2.556856 4.535584 2.447857 1.986704 35 H 8.070527 2.588931 4.541881 6.110715 5.812516 36 H 3.758767 6.099530 2.203553 3.376445 3.655547 37 H 2.415731 9.181341 7.671533 5.200167 5.097259 38 H 4.386445 10.879635 8.812598 7.141999 7.050383 39 H 6.740406 12.877593 10.470835 9.422693 9.321220 40 H 7.154215 11.662455 8.234213 9.044577 9.017302 41 H 4.968393 9.380524 5.957692 6.602929 6.610949 42 H 4.911494 6.233859 2.330743 3.303499 4.068048 43 H 3.880587 6.730214 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007678 6.935780 6.024827 0.000000 10 N 15.554765 14.363870 13.521819 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014114 15.524616 12 C 1.321034 2.207841 1.346899 6.787523 14.301522 13 C 3.595904 2.433411 1.441892 4.662663 12.099458 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510354 3.316381 2.958694 4.655156 12.075971 16 C 4.499800 3.863970 3.574009 5.584641 12.925235 17 C 5.218977 4.490667 4.566156 6.621970 13.711640 18 C 5.917870 4.711585 5.055306 6.866662 13.694307 19 C 5.901839 4.252472 4.626636 6.161515 12.930522 20 C 5.222018 3.514957 3.597878 5.056839 12.136700 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738015 5.838734 4.841626 1.342862 8.902522 23 C 8.440361 7.956865 6.791083 2.305574 7.773697 24 C 8.858984 8.014889 6.987430 1.337213 6.858080 25 C 10.281726 9.325373 8.352165 2.437193 5.387105 26 C 11.267726 10.484600 9.431096 3.716162 4.831591 27 C 12.588510 11.709343 10.700473 4.858431 3.508419 28 C 13.005018 11.900450 11.007398 5.060196 2.592690 29 C 12.168100 10.898853 10.104902 4.217128 3.509881 30 C 10.799340 9.576499 8.753924 2.832254 4.831356 31 C 14.409350 13.252995 12.390162 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445882 33 H 2.151464 3.234414 2.133861 6.572157 13.985485 34 H 4.316498 4.223879 3.700486 5.788917 13.148760 35 H 6.750224 5.609117 6.064392 7.794338 14.370683 36 H 6.286599 4.767125 4.184226 2.555250 9.730787 37 H 9.152137 8.850784 7.633198 3.342231 7.710917 38 H 11.107385 10.538926 9.400773 4.075532 5.629971 39 H 13.379723 12.609963 11.553320 5.821202 3.491284 40 H 12.672735 11.249900 10.561338 4.855794 3.492933 41 H 10.215302 8.838129 8.121301 2.471664 5.649576 42 H 4.206875 2.499572 2.052584 4.768010 11.974268 43 H 3.976661 3.231294 2.076979 4.542170 11.801078 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198951 3.791061 2.563538 1.563796 0.000000 16 C 4.365919 3.996516 3.598222 2.565561 1.398677 17 C 4.873997 5.004513 4.741061 3.835808 2.398103 18 C 5.270301 5.757652 5.120947 4.365376 2.801596 19 C 5.105961 5.599885 4.452515 3.869121 2.433917 20 C 4.557793 4.674557 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832788 5.511580 3.558634 2.568484 3.623120 23 C 8.806756 7.150863 5.608724 4.726772 5.850217 24 C 9.018014 7.588895 5.663284 4.791092 5.769574 25 C 10.383192 9.013996 6.984051 6.162054 7.047045 26 C 11.483537 9.973583 8.098742 7.293736 8.254258 27 C 12.751983 11.297885 9.336189 8.555078 9.452113 28 C 13.025019 11.745183 9.600069 8.841483 9.607150 29 C 12.072588 10.949564 8.686548 7.940474 8.598339 30 C 10.728843 9.580177 7.345174 6.566667 7.266914 31 C 14.399536 13.153279 10.973179 10.236596 10.961730 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510352 3.770168 3.836836 2.794748 2.180994 35 H 6.058940 6.715663 6.196103 5.450860 3.887393 36 H 5.965134 5.257545 2.898516 2.195695 2.671528 37 H 9.627621 7.863180 6.518311 5.672257 6.813106 38 H 11.450048 9.802985 8.139295 7.338527 8.390991 39 H 13.614238 12.077111 10.213821 9.440720 10.382365 40 H 12.469280 11.495553 9.142880 8.436453 8.971721 41 H 10.032983 9.047061 6.716723 5.959260 6.533970 42 H 3.746991 3.333226 1.087780 2.178595 2.831369 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806345 2.398041 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550480 4.681613 4.983573 4.278510 3.001582 22 C 4.499932 5.668785 6.090604 5.496086 4.297565 23 C 6.443788 7.635992 8.236326 7.802405 6.666594 24 C 6.553998 7.637321 8.006607 7.404613 6.311728 25 C 7.861130 8.855497 9.106018 8.442836 7.428726 26 C 8.979284 10.010533 10.355331 9.762084 8.738481 27 C 10.206601 11.175012 11.429607 10.791961 9.825508 28 C 10.447757 11.314688 11.399073 10.667038 9.783484 29 C 9.510880 10.313176 10.282498 9.478837 8.638434 30 C 8.184695 9.044019 9.080689 8.295741 7.386436 31 C 11.808068 12.627164 12.650828 11.898884 11.068175 32 H 5.022140 5.272512 5.522898 5.428707 5.117092 33 H 4.326488 5.477620 6.377168 6.269670 5.258945 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857255 4.848333 3.905028 2.692915 37 H 7.302586 8.501461 9.180703 8.817289 7.695647 38 H 9.020679 10.120572 10.603181 10.099125 9.031832 39 H 11.085688 12.078581 12.394035 11.799290 10.821072 40 H 9.929213 10.633744 10.463085 9.594563 8.846514 41 H 7.523094 8.313485 8.235885 7.376949 6.508097 42 H 4.065661 5.020356 5.102613 4.185223 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024016 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476244 5.552763 4.974253 3.757488 2.422286 30 C 5.109652 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815415 9.847626 10.014190 11.360384 33 H 4.654046 5.271176 6.595631 7.207320 8.651504 34 H 3.879033 4.603664 6.250459 6.590823 7.961120 35 H 6.020370 7.086605 9.181392 8.919312 9.958133 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944459 38 H 6.206900 4.845772 2.715190 2.748220 2.168154 39 H 8.157887 6.876987 5.059204 4.653513 3.405155 40 H 6.958288 6.195209 5.919934 4.625466 3.406385 41 H 4.481717 3.781778 4.074657 2.669610 2.150343 42 H 2.694568 3.884269 6.082664 5.894699 7.090495 43 H 2.764275 3.470892 5.186829 5.365391 6.680048 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492295 13.744742 13.969750 12.973691 11.643786 33 H 9.496669 10.848666 11.411927 10.726926 9.359054 34 H 8.963640 10.245814 10.627433 9.804452 8.458996 35 H 11.203612 12.232561 12.149268 11.015986 9.868419 36 H 6.254931 7.328238 7.317986 6.226439 4.926352 37 H 2.887013 4.220743 5.270104 5.310310 4.321358 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291648 9.443218 9.555964 8.539668 7.252179 43 H 7.685579 8.936914 9.298522 8.492765 7.167837 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830310 4.165823 0.000000 34 H 12.014270 5.238746 3.876449 0.000000 35 H 13.357992 6.163869 7.358643 4.263467 0.000000 36 H 8.635854 6.801138 5.435130 4.512534 5.832782 37 H 6.601866 10.683924 7.201691 6.999939 10.110649 38 H 4.578029 12.488252 9.222502 8.875670 11.479595 39 H 2.673873 14.626060 11.561760 11.056339 13.198296 40 H 2.675617 13.320577 11.359754 10.323193 11.138695 41 H 4.594959 10.902182 8.938107 7.912113 9.009887 42 H 10.879793 4.589836 3.830850 4.538327 6.140695 43 H 10.673387 5.132858 2.757832 4.520975 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610164 2.214332 0.000000 39 H 8.328859 4.661462 2.450467 0.000000 40 H 6.550767 6.335727 4.962030 4.307555 0.000000 41 H 4.118732 4.806705 4.304431 4.960358 2.477848 42 H 2.674340 7.055741 8.462791 10.374459 8.879941 43 H 3.312452 6.014270 7.645592 9.756616 9.027429 41 42 43 41 H 0.000000 42 H 6.516996 0.000000 43 H 6.661097 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149177 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049332371 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000010 -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 3.55D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1949 49. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1956 1840. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000427 -0.000000075 -0.000000189 2 9 -0.000001422 0.000000985 0.000000575 3 9 0.000000267 -0.000000091 -0.000000034 4 8 -0.000000918 -0.000000028 -0.000000201 5 1 -0.000001029 0.000000191 0.000000010 6 7 -0.000001723 -0.000000549 -0.000000859 7 7 -0.000000923 -0.000000609 -0.000000622 8 7 -0.000000956 -0.000000526 -0.000000643 9 7 0.000000469 0.000000083 0.000000138 10 7 0.000002665 0.000000196 0.000000640 11 6 -0.000001378 -0.000000653 -0.000000763 12 6 -0.000001440 -0.000000579 -0.000000742 13 6 -0.000000549 -0.000000557 -0.000000561 14 6 -0.000000490 -0.000000055 -0.000000357 15 6 -0.000000668 0.000000259 -0.000000049 16 6 -0.000000859 0.000000528 0.000000354 17 6 -0.000000901 0.000000745 0.000000514 18 6 -0.000000496 0.000000968 0.000000603 19 6 -0.000000159 0.000000022 0.000000366 20 6 -0.000000305 0.000000188 0.000000019 21 6 0.000000017 -0.000000055 -0.000000202 22 6 0.000000007 -0.000000129 0.000000026 23 6 -0.000000020 -0.000000016 0.000000060 24 6 0.000000478 -0.000000028 0.000000137 25 6 0.000000934 0.000000089 0.000000221 26 6 0.000000953 0.000000054 0.000000188 27 6 0.000001390 0.000000084 0.000000332 28 6 0.000001831 0.000000115 0.000000460 29 6 0.000001840 0.000000129 0.000000408 30 6 0.000001402 0.000000047 0.000000290 31 6 0.000002303 0.000000154 0.000000510 32 1 -0.000001490 -0.000000607 -0.000000765 33 1 -0.000001564 -0.000000608 -0.000000768 34 1 -0.000001291 0.000000497 0.000000172 35 1 -0.000000607 0.000000951 0.000000726 36 1 0.000000305 -0.000000060 -0.000000003 37 1 -0.000000117 -0.000000017 -0.000000005 38 1 0.000000616 0.000000006 0.000000122 39 1 0.000001401 0.000000083 0.000000316 40 1 0.000002175 0.000000162 0.000000514 41 1 0.000001380 0.000000085 0.000000323 42 1 -0.000000183 -0.000000630 -0.000000554 43 1 -0.000000517 -0.000000750 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002665 RMS 0.000000757 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 0.000000039 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 88 DE= 1.23D-11 DEPred=-1.69D-12 R=-7.25D+00 Trust test=-7.25D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00046 0.00317 0.00504 0.00614 0.00986 Eigenvalues --- 0.01123 0.01481 0.01527 0.01700 0.01788 Eigenvalues --- 0.01799 0.01827 0.01883 0.02051 0.02064 Eigenvalues --- 0.02077 0.02120 0.02131 0.02136 0.02170 Eigenvalues --- 0.02174 0.02185 0.02201 0.02221 0.02237 Eigenvalues --- 0.02308 0.02406 0.02420 0.02467 0.02503 Eigenvalues --- 0.02519 0.04124 0.04715 0.04879 0.05302 Eigenvalues --- 0.05486 0.06226 0.06655 0.07106 0.07364 Eigenvalues --- 0.07485 0.08462 0.09341 0.11235 0.12681 Eigenvalues --- 0.14759 0.15648 0.15800 0.15905 0.15989 Eigenvalues --- 0.15997 0.16007 0.16013 0.16038 0.16094 Eigenvalues --- 0.16191 0.16343 0.18692 0.20839 0.22008 Eigenvalues --- 0.22521 0.22918 0.23063 0.23533 0.23788 Eigenvalues --- 0.23925 0.24220 0.24274 0.24729 0.25031 Eigenvalues --- 0.25161 0.25297 0.25507 0.25805 0.26311 Eigenvalues --- 0.27451 0.28454 0.31608 0.33375 0.34331 Eigenvalues --- 0.34372 0.34748 0.34995 0.35235 0.35324 Eigenvalues --- 0.35355 0.35394 0.35442 0.35588 0.35792 Eigenvalues --- 0.35852 0.36000 0.36330 0.36760 0.39871 Eigenvalues --- 0.39939 0.40794 0.41238 0.41795 0.42394 Eigenvalues --- 0.42956 0.43799 0.44874 0.45558 0.45748 Eigenvalues --- 0.46531 0.46588 0.46833 0.47270 0.48647 Eigenvalues --- 0.49286 0.50576 0.51461 0.51917 0.52199 Eigenvalues --- 0.53274 0.54146 0.54252 0.55690 0.57286 Eigenvalues --- 0.59752 0.66113 1.26473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.08285214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50936 0.49064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18046 R3 2.54885 0.00000 -0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 -0.00000 0.00000 0.00000 2.59848 R5 1.82751 0.00000 -0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 -0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 -0.00000 0.00000 -0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 0.00000 -0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 -0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 -0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 -0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 -0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 -0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 -0.00000 0.00000 0.00000 2.04422 R35 2.78023 0.00000 -0.00000 0.00000 -0.00000 2.78023 R36 2.64893 0.00000 0.00000 -0.00000 0.00000 2.64893 R37 2.65045 -0.00000 -0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 0.00000 -0.00000 0.00000 0.00000 2.61953 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 0.00000 -0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 0.00000 -0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 0.00000 -0.00000 0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 0.00000 -0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R46 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 0.00000 -0.00000 0.00000 -0.00000 1.55400 A2 1.90748 0.00000 -0.00000 0.00000 0.00000 1.90748 A3 1.78766 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 -0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 0.00000 -0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 -0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 0.00000 -0.00000 0.00000 0.00000 2.01043 A10 2.15142 0.00000 -0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 -0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 -0.00000 0.00000 -0.00000 2.14159 A15 1.95768 0.00000 -0.00000 0.00000 0.00000 1.95768 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 -0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 -0.00000 -0.00000 0.00000 0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 0.00000 1.88471 A20 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 -0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 -0.00000 0.00000 0.00000 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3.13518 D77 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D78 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D79 -3.08416 0.00000 0.00001 0.00000 0.00001 -3.08415 D80 0.05774 0.00000 0.00000 0.00000 0.00000 0.05774 D81 0.06794 0.00000 0.00001 0.00000 0.00001 0.06795 D82 -3.07335 0.00000 0.00001 0.00000 0.00001 -3.07334 D83 -3.13888 -0.00000 -0.00000 0.00000 0.00000 -3.13888 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00763 D85 0.00241 -0.00000 0.00000 -0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 -0.00000 0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13598 -0.00000 -0.00000 -0.00000 -0.00000 3.13598 D94 -0.00409 -0.00000 -0.00000 0.00000 -0.00000 -0.00409 D95 -0.00104 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.156769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190260 5.354458 7.722088 2 9 0 -0.343999 7.429803 1.434591 3 9 0 2.934387 10.161151 4.812046 4 8 0 2.704682 5.928749 5.037162 5 1 0 1.758392 5.737551 4.980417 6 7 0 5.193133 6.071980 1.651757 7 7 0 4.919356 8.139121 2.531015 8 7 0 4.746129 7.191217 3.480006 9 7 0 1.870561 7.727012 8.747128 10 7 0 -0.083958 9.144907 15.957704 11 6 0 5.185178 7.417329 1.457174 12 6 0 4.908812 5.969088 2.937722 13 6 0 4.398249 7.547528 4.833178 14 6 0 2.893230 7.321127 5.129239 15 6 0 2.002714 8.103253 4.109083 16 6 0 1.188290 7.402133 3.213849 17 6 0 0.434975 8.117609 2.294452 18 6 0 0.419870 9.513697 2.277637 19 6 0 1.253708 10.206756 3.140468 20 6 0 2.035012 9.495768 4.012565 21 6 0 2.540017 7.843625 6.467129 22 6 0 2.190731 7.122123 7.591759 23 6 0 1.766255 5.502504 9.344084 24 6 0 1.638424 6.849375 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088908 6.426559 12.139428 27 6 0 0.740236 6.891741 13.397831 28 6 0 0.569747 8.267097 13.607352 29 6 0 0.752272 9.169065 12.548981 30 6 0 1.100349 8.693408 11.295563 31 6 0 0.209361 8.751032 14.903702 32 1 0 5.387099 7.879737 0.500217 33 1 0 4.812942 5.058630 3.511159 34 1 0 1.162583 6.319540 3.176728 35 1 0 -0.287882 10.011856 1.614644 36 1 0 2.549574 8.921497 6.592726 37 1 0 1.620455 4.619414 9.951614 38 1 0 1.221030 5.359274 12.000109 39 1 0 0.600936 6.196384 14.218108 40 1 0 0.620229 10.232780 12.714059 41 1 0 1.242714 9.382992 10.471270 42 1 0 4.653376 8.595531 4.974128 43 1 0 4.975024 6.932523 5.528060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089580 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952387 4.244605 0.000000 5 H 2.801790 4.456080 4.580343 0.967079 0.000000 6 N 6.810360 5.705320 5.640096 4.204031 4.794712 7 N 6.492268 5.422931 3.637556 4.008902 4.664633 8 N 5.282177 5.490906 3.725218 2.861130 3.645675 9 N 2.604214 7.646294 4.747803 4.206347 4.261297 10 N 9.346922 14.626347 11.591758 11.720854 11.640669 11 C 7.243902 5.529237 4.883624 4.602722 5.194012 12 C 5.537007 5.655538 4.998483 3.044251 3.761829 13 C 4.246241 5.835509 2.995724 2.351643 3.204144 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543660 3.621257 2.365822 2.466284 2.532876 16 C 5.051844 2.348284 3.635280 2.791913 2.493313 17 C 6.338395 1.348791 4.094069 4.179131 3.824986 18 C 7.076411 2.374202 3.628390 5.068254 4.832798 19 C 6.738928 3.629621 2.370850 4.899400 4.859414 20 C 5.561934 4.071100 1.375056 3.771191 3.890688 21 C 2.809484 5.815087 2.875023 2.395552 2.693844 22 C 1.772463 6.665601 4.185155 2.866052 2.987150 23 C 1.683024 8.409978 6.603551 4.428533 4.370000 24 C 2.562588 8.547721 6.068235 4.898722 4.878448 25 C 3.992440 9.774593 7.074985 6.358556 6.314358 26 C 4.677101 10.846809 8.428731 7.300734 7.223183 27 C 6.056391 12.024316 9.445583 8.642175 8.556965 28 C 6.763568 12.235689 9.302493 9.136409 9.068378 29 C 6.318064 11.302942 8.099754 8.410646 8.370826 30 C 5.010610 10.045975 6.895938 7.027432 7.003655 31 C 8.187567 13.545066 10.547783 10.561274 10.485807 32 H 8.291696 5.824172 5.460084 5.620106 6.150501 33 H 4.969698 6.043893 5.590796 2.744185 3.456867 34 H 4.758970 2.556856 4.535584 2.447857 1.986704 35 H 8.070527 2.588931 4.541881 6.110715 5.812516 36 H 3.758767 6.099531 2.203553 3.376445 3.655547 37 H 2.415731 9.181342 7.671534 5.200167 5.097260 38 H 4.386445 10.879641 8.812597 7.141999 7.050385 39 H 6.740406 12.877598 10.470835 9.422693 9.321221 40 H 7.154215 11.662453 8.234214 9.044577 9.017301 41 H 4.968393 9.380521 5.957693 6.602929 6.610947 42 H 4.911494 6.233859 2.330743 3.303499 4.068048 43 H 3.880587 6.730214 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007678 6.935780 6.024827 0.000000 10 N 15.554765 14.363869 13.521819 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014114 15.524616 12 C 1.321034 2.207841 1.346899 6.787523 14.301521 13 C 3.595904 2.433411 1.441892 4.662663 12.099458 14 C 4.352333 3.394859 2.483964 3.781497 11.377411 15 C 4.510354 3.316381 2.958694 4.655157 12.075971 16 C 4.499801 3.863970 3.574009 5.584641 12.925236 17 C 5.218977 4.490667 4.566156 6.621971 13.711641 18 C 5.917870 4.711585 5.055306 6.866663 13.694308 19 C 5.901839 4.252472 4.626636 6.161515 12.930523 20 C 5.222018 3.514957 3.597878 5.056840 12.136700 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738015 5.838734 4.841626 1.342862 8.902522 23 C 8.440361 7.956865 6.791083 2.305574 7.773696 24 C 8.858984 8.014889 6.987429 1.337213 6.858080 25 C 10.281726 9.325373 8.352165 2.437193 5.387105 26 C 11.267725 10.484598 9.431095 3.716162 4.831591 27 C 12.588509 11.709342 10.700472 4.858431 3.508419 28 C 13.005018 11.900450 11.007398 5.060196 2.592690 29 C 12.168100 10.898853 10.104903 4.217128 3.509881 30 C 10.799341 9.576500 8.753925 2.832255 4.831356 31 C 14.409350 13.252995 12.390162 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445882 33 H 2.151464 3.234414 2.133861 6.572157 13.985485 34 H 4.316498 4.223879 3.700486 5.788918 13.148761 35 H 6.750224 5.609117 6.064392 7.794339 14.370684 36 H 6.286600 4.767125 4.184226 2.555250 9.730787 37 H 9.152137 8.850784 7.633198 3.342231 7.710917 38 H 11.107383 10.538924 9.400771 4.075532 5.629971 39 H 13.379721 12.609962 11.553318 5.821202 3.491284 40 H 12.672736 11.249902 10.561339 4.855795 3.492933 41 H 10.215303 8.838131 8.121303 2.471664 5.649576 42 H 4.206875 2.499572 2.052584 4.768009 11.974268 43 H 3.976661 3.231294 2.076979 4.542170 11.801077 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550480 0.000000 15 C 4.198951 3.791061 2.563538 1.563796 0.000000 16 C 4.365919 3.996516 3.598221 2.565561 1.398677 17 C 4.873998 5.004513 4.741061 3.835807 2.398102 18 C 5.270301 5.757652 5.120947 4.365376 2.801596 19 C 5.105961 5.599885 4.452515 3.869121 2.433916 20 C 4.557793 4.674557 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832788 5.511580 3.558634 2.568484 3.623120 23 C 8.806756 7.150863 5.608724 4.726773 5.850217 24 C 9.018013 7.588895 5.663284 4.791093 5.769575 25 C 10.383192 9.013996 6.984051 6.162055 7.047045 26 C 11.483536 9.973582 8.098740 7.293735 8.254259 27 C 12.751982 11.297884 9.336187 8.555078 9.452114 28 C 13.025019 11.745183 9.600069 8.841483 9.607151 29 C 12.072589 10.949565 8.686549 7.940475 8.598339 30 C 10.728844 9.580178 7.345175 6.566668 7.266914 31 C 14.399536 13.153278 10.973179 10.236596 10.961731 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510352 3.770168 3.836836 2.794748 2.180994 35 H 6.058940 6.715663 6.196103 5.450860 3.887393 36 H 5.965134 5.257545 2.898516 2.195696 2.671529 37 H 9.627621 7.863180 6.518311 5.672258 6.813107 38 H 11.450046 9.802983 8.139292 7.338527 8.390992 39 H 13.614236 12.077109 10.213818 9.440720 10.382366 40 H 12.469282 11.495555 9.142882 8.436454 8.971720 41 H 10.032984 9.047063 6.716726 5.959260 6.533969 42 H 3.746991 3.333226 1.087780 2.178595 2.831369 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806345 2.398041 1.385674 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681613 4.983574 4.278510 3.001582 22 C 4.499932 5.668786 6.090604 5.496086 4.297566 23 C 6.443789 7.635993 8.236327 7.802406 6.666595 24 C 6.553999 7.637322 8.006608 7.404614 6.311728 25 C 7.861130 8.855498 9.106020 8.442837 7.428726 26 C 8.979286 10.010536 10.355334 9.762086 8.738482 27 C 10.206603 11.175015 11.429610 10.791963 9.825509 28 C 10.447758 11.314690 11.399074 10.667039 9.783484 29 C 9.510880 10.313175 10.282497 9.478837 8.638434 30 C 8.184694 9.044018 9.080689 8.295741 7.386436 31 C 11.808069 12.627165 12.650829 11.898885 11.068175 32 H 5.022141 5.272513 5.522898 5.428707 5.117092 33 H 4.326488 5.477620 6.377169 6.269670 5.258945 34 H 1.083534 2.130933 3.400386 3.888452 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857255 4.848333 3.905028 2.692916 37 H 7.302586 8.501462 9.180704 8.817290 7.695647 38 H 9.020682 10.120577 10.603186 10.099128 9.031833 39 H 11.085691 12.078585 12.394039 11.799292 10.821073 40 H 9.929212 10.633742 10.463084 9.594562 8.846513 41 H 7.523092 8.313482 8.235883 7.376948 6.508097 42 H 4.065661 5.020356 5.102613 4.185223 2.931017 43 H 4.462674 5.698481 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807089 3.606967 2.556861 1.471237 0.000000 26 C 6.024016 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988947 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476244 5.552763 4.974253 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815416 9.847626 10.014190 11.360384 33 H 4.654046 5.271176 6.595631 7.207319 8.651504 34 H 3.879033 4.603664 6.250460 6.590824 7.961120 35 H 6.020370 7.086606 9.181393 8.919313 9.958134 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944459 38 H 6.206899 4.845772 2.715190 2.748220 2.168154 39 H 8.157887 6.876987 5.059204 4.653513 3.405155 40 H 6.958289 6.195209 5.919933 4.625466 3.406385 41 H 4.481717 3.781778 4.074656 2.669610 2.150343 42 H 2.694568 3.884269 6.082664 5.894699 7.090494 43 H 2.764274 3.470892 5.186829 5.365391 6.680047 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492294 13.744742 13.969750 12.973692 11.643787 33 H 9.496667 10.848664 11.411927 10.726926 9.359055 34 H 8.963642 10.245815 10.627433 9.804451 8.458995 35 H 11.203615 12.232565 12.149269 11.015985 9.868419 36 H 6.254931 7.328237 7.317986 6.226439 4.926353 37 H 2.887013 4.220742 5.270104 5.310309 4.321358 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291646 9.443216 9.555964 8.539669 7.252180 43 H 7.685576 8.936911 9.298522 8.492766 7.167838 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830309 4.165822 0.000000 34 H 12.014271 5.238746 3.876449 0.000000 35 H 13.357994 6.163869 7.358643 4.263467 0.000000 36 H 8.635854 6.801138 5.435130 4.512534 5.832782 37 H 6.601866 10.683924 7.201691 6.999940 10.110650 38 H 4.578029 12.488250 9.222500 8.875674 11.479600 39 H 2.673873 14.626058 11.561758 11.056342 13.198300 40 H 2.675617 13.320578 11.359756 10.323191 11.138693 41 H 4.594959 10.902183 8.938109 7.912111 9.009884 42 H 10.879793 4.589836 3.830850 4.538327 6.140696 43 H 10.673387 5.132858 2.757832 4.520975 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610163 2.214332 0.000000 39 H 8.328858 4.661462 2.450467 0.000000 40 H 6.550767 6.335727 4.962030 4.307555 0.000000 41 H 4.118733 4.806704 4.304431 4.960358 2.477848 42 H 2.674340 7.055741 8.462787 10.374456 8.879943 43 H 3.312452 6.014269 7.645587 9.756612 9.027431 41 42 43 41 H 0.000000 42 H 6.516999 0.000000 43 H 6.661100 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149177 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049116340 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000005 0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1968 27. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1780. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 941 574. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000457 0.000000002 -0.000000070 2 9 -0.000001386 0.000000989 0.000000608 3 9 0.000000247 -0.000000098 -0.000000034 4 8 -0.000000960 -0.000000072 -0.000000226 5 1 -0.000000980 0.000000227 0.000000003 6 7 -0.000001727 -0.000000612 -0.000000810 7 7 -0.000000914 -0.000000553 -0.000000652 8 7 -0.000000951 -0.000000587 -0.000000685 9 7 0.000000505 -0.000000049 0.000000030 10 7 0.000002665 0.000000198 0.000000644 11 6 -0.000001390 -0.000000590 -0.000000755 12 6 -0.000001447 -0.000000613 -0.000000732 13 6 -0.000000513 -0.000000542 -0.000000532 14 6 -0.000000535 -0.000000158 -0.000000111 15 6 -0.000000455 0.000000125 0.000000144 16 6 -0.000001008 0.000000433 0.000000165 17 6 -0.000001009 0.000000725 0.000000431 18 6 -0.000000637 0.000000624 0.000000474 19 6 -0.000000169 0.000000703 0.000000356 20 6 -0.000000129 0.000000150 0.000000144 21 6 -0.000000065 -0.000000103 0.000000011 22 6 0.000000055 -0.000000015 -0.000000087 23 6 0.000000009 -0.000000015 -0.000000058 24 6 0.000000483 0.000000026 0.000000060 25 6 0.000000944 0.000000034 0.000000204 26 6 0.000000941 0.000000030 0.000000233 27 6 0.000001380 0.000000144 0.000000325 28 6 0.000001832 0.000000130 0.000000448 29 6 0.000001830 0.000000093 0.000000481 30 6 0.000001389 0.000000119 0.000000336 31 6 0.000002321 0.000000127 0.000000443 32 1 -0.000001489 -0.000000603 -0.000000780 33 1 -0.000001562 -0.000000584 -0.000000783 34 1 -0.000001283 0.000000467 0.000000185 35 1 -0.000000599 0.000000978 0.000000720 36 1 0.000000306 -0.000000122 -0.000000037 37 1 -0.000000107 0.000000014 -0.000000020 38 1 0.000000600 0.000000018 0.000000114 39 1 0.000001387 0.000000083 0.000000297 40 1 0.000002198 0.000000138 0.000000503 41 1 0.000001400 0.000000088 0.000000311 42 1 -0.000000183 -0.000000618 -0.000000565 43 1 -0.000000539 -0.000000732 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002665 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000026 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 89 DE= -2.64D-11 DEPred=-1.16D-12 R= 2.28D+01 Trust test= 2.28D+01 RLast= 1.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00331 0.00500 0.00655 0.00989 Eigenvalues --- 0.01142 0.01484 0.01528 0.01702 0.01788 Eigenvalues --- 0.01814 0.01836 0.01879 0.02054 0.02065 Eigenvalues --- 0.02088 0.02118 0.02131 0.02134 0.02170 Eigenvalues --- 0.02174 0.02183 0.02202 0.02217 0.02231 Eigenvalues --- 0.02308 0.02412 0.02417 0.02472 0.02504 Eigenvalues --- 0.02519 0.04113 0.04720 0.04883 0.05318 Eigenvalues --- 0.05487 0.06322 0.06661 0.07150 0.07364 Eigenvalues --- 0.07487 0.08462 0.09357 0.11473 0.12702 Eigenvalues --- 0.14756 0.15631 0.15840 0.15910 0.15985 Eigenvalues --- 0.15997 0.16007 0.16010 0.16041 0.16097 Eigenvalues --- 0.16183 0.16384 0.18688 0.20989 0.22011 Eigenvalues --- 0.22519 0.22961 0.23068 0.23519 0.23787 Eigenvalues --- 0.23934 0.24218 0.24265 0.24734 0.25014 Eigenvalues --- 0.25164 0.25297 0.25505 0.25805 0.26288 Eigenvalues --- 0.27466 0.28452 0.31602 0.33447 0.34355 Eigenvalues --- 0.34396 0.34749 0.34997 0.35235 0.35324 Eigenvalues --- 0.35357 0.35400 0.35442 0.35588 0.35790 Eigenvalues --- 0.35849 0.36013 0.36278 0.36730 0.39874 Eigenvalues --- 0.39982 0.40565 0.41250 0.41779 0.42393 Eigenvalues --- 0.42976 0.43816 0.44908 0.45564 0.45756 Eigenvalues --- 0.46542 0.46563 0.46847 0.47269 0.48632 Eigenvalues --- 0.49290 0.50483 0.51447 0.51799 0.52184 Eigenvalues --- 0.53301 0.54132 0.54271 0.55705 0.57274 Eigenvalues --- 0.59777 0.66118 1.26450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.37618161D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54343 0.45657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 -0.00000 -0.00000 -0.00000 3.34947 R2 3.18046 -0.00000 -0.00000 0.00000 -0.00000 3.18046 R3 2.54885 0.00000 -0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 -0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 -0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 -0.00000 -0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 -0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 -0.00000 0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 -0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 -0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 -0.00000 0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92998 0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 0.00000 -0.00000 0.00000 2.05561 R20 2.06470 -0.00000 -0.00000 0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 -0.00000 0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 -0.00000 0.00000 2.63849 R25 2.62167 0.00000 0.00000 -0.00000 0.00000 2.62167 R26 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04758 R27 2.63857 0.00000 -0.00000 0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 -0.00000 0.00000 2.61855 R29 2.06027 0.00000 -0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 0.00000 0.00000 -0.00000 0.00000 2.58864 R31 2.60985 -0.00000 -0.00000 0.00000 -0.00000 2.60985 R32 2.05074 -0.00000 -0.00000 0.00000 -0.00000 2.05074 R33 2.65810 -0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04422 -0.00000 -0.00000 0.00000 0.00000 2.04422 R35 2.78023 0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 0.00000 -0.00000 0.00000 2.65045 R38 2.61953 -0.00000 -0.00000 0.00000 -0.00000 2.61953 R39 2.04925 -0.00000 -0.00000 0.00000 -0.00000 2.04925 R40 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 -0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 -0.00000 -0.00000 0.00000 -0.00000 1.90748 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 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0.00000 2.10963 A60 2.06867 0.00000 -0.00000 0.00000 -0.00000 2.06867 A61 2.08931 0.00000 0.00000 0.00000 0.00000 2.08931 A62 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 0.00000 -0.00000 0.00000 0.00000 2.09503 A64 2.09720 0.00000 -0.00000 0.00000 0.00000 2.09720 A65 2.09241 -0.00000 -0.00000 0.00000 -0.00000 2.09241 A66 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 0.00000 -0.00000 0.00000 0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 -0.00000 0.00000 -0.00000 0.00000 2.10608 A71 2.07967 0.00000 -0.00000 0.00000 -0.00000 2.07967 A72 2.09744 0.00000 -0.00000 0.00000 -0.00000 2.09744 A73 3.14192 -0.00000 -0.00000 0.00000 -0.00000 3.14192 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 0.00000 0.00000 3.08055 D3 0.00182 -0.00000 0.00000 -0.00000 0.00000 0.00182 D4 3.13672 -0.00000 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0.00000 -3.12981 D41 2.00260 -0.00000 0.00000 0.00000 0.00000 2.00260 D42 -1.08520 -0.00000 -0.00000 0.00000 0.00000 -1.08520 D43 -2.18309 -0.00000 0.00000 0.00000 0.00000 -2.18309 D44 1.01229 -0.00000 -0.00000 0.00000 0.00000 1.01229 D45 0.11203 -0.00000 -0.00000 -0.00000 -0.00000 0.11203 D46 -3.02588 -0.00000 -0.00000 -0.00000 -0.00000 -3.02588 D47 -1.93161 -0.00000 -0.00000 -0.00000 -0.00000 -1.93161 D48 1.21367 -0.00000 -0.00000 -0.00000 -0.00000 1.21367 D49 2.25254 -0.00000 -0.00000 -0.00000 -0.00000 2.25254 D50 -0.88537 -0.00000 -0.00000 -0.00000 -0.00000 -0.88537 D51 -3.11150 -0.00000 -0.00000 0.00000 -0.00000 -3.11150 D52 -0.02701 -0.00000 -0.00000 0.00000 -0.00000 -0.02701 D53 -0.02153 -0.00000 0.00000 0.00000 0.00000 -0.02153 D54 3.06296 0.00000 0.00000 0.00000 0.00000 3.06296 D55 0.05263 -0.00000 0.00000 0.00000 0.00000 0.05263 D56 -3.12650 0.00000 0.00000 -0.00000 0.00000 -3.12650 D57 -3.03616 -0.00000 -0.00000 0.00000 -0.00000 -3.03616 D58 0.06789 0.00000 0.00000 0.00000 0.00000 0.06789 D59 3.13898 -0.00000 -0.00000 0.00000 0.00000 3.13898 D60 -0.05195 0.00000 0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 -0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 -0.00000 0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 -0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 -0.00000 0.00000 0.00000 0.08200 D66 -3.00880 -0.00000 -0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 -0.00000 0.00000 -0.03613 D68 3.05220 0.00000 0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 0.00000 -0.00000 0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12301 -0.00000 0.00000 0.00000 0.00000 -3.12301 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 0.00000 -0.00000 0.00354 D76 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 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D95 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.933913D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190261 5.354458 7.722088 2 9 0 -0.344000 7.429802 1.434592 3 9 0 2.934386 10.161151 4.812046 4 8 0 2.704683 5.928749 5.037162 5 1 0 1.758393 5.737551 4.980417 6 7 0 5.193133 6.071980 1.651756 7 7 0 4.919355 8.139121 2.531014 8 7 0 4.746129 7.191217 3.480006 9 7 0 1.870561 7.727012 8.747128 10 7 0 -0.083959 9.144907 15.957704 11 6 0 5.185178 7.417330 1.457174 12 6 0 4.908812 5.969089 2.937722 13 6 0 4.398249 7.547529 4.833178 14 6 0 2.893231 7.321127 5.129239 15 6 0 2.002714 8.103252 4.109083 16 6 0 1.188290 7.402133 3.213850 17 6 0 0.434975 8.117608 2.294453 18 6 0 0.419869 9.513696 2.277638 19 6 0 1.253707 10.206755 3.140469 20 6 0 2.035012 9.495768 4.012565 21 6 0 2.540018 7.843625 6.467129 22 6 0 2.190732 7.122123 7.591759 23 6 0 1.766256 5.502504 9.344084 24 6 0 1.638424 6.849375 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088906 6.426558 12.139427 27 6 0 0.740233 6.891741 13.397830 28 6 0 0.569746 8.267097 13.607351 29 6 0 0.752275 9.169066 12.548981 30 6 0 1.100352 8.693408 11.295564 31 6 0 0.209360 8.751032 14.903702 32 1 0 5.387098 7.879738 0.500216 33 1 0 4.812943 5.058630 3.511158 34 1 0 1.162583 6.319540 3.176729 35 1 0 -0.287883 10.011855 1.614645 36 1 0 2.549574 8.921497 6.592726 37 1 0 1.620456 4.619414 9.951614 38 1 0 1.221025 5.359274 12.000108 39 1 0 0.600930 6.196383 14.218107 40 1 0 0.620233 10.232780 12.714060 41 1 0 1.242719 9.382992 10.471271 42 1 0 4.653376 8.595531 4.974128 43 1 0 4.975025 6.932523 5.528060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089579 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952387 4.244605 0.000000 5 H 2.801790 4.456080 4.580343 0.967079 0.000000 6 N 6.810360 5.705320 5.640096 4.204031 4.794712 7 N 6.492268 5.422931 3.637555 4.008902 4.664632 8 N 5.282178 5.490906 3.725218 2.861130 3.645674 9 N 2.604214 7.646293 4.747803 4.206347 4.261297 10 N 9.346922 14.626345 11.591758 11.720854 11.640669 11 C 7.243902 5.529237 4.883624 4.602722 5.194011 12 C 5.537007 5.655538 4.998483 3.044251 3.761829 13 C 4.246242 5.835509 2.995724 2.351643 3.204144 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543660 3.621257 2.365822 2.466284 2.532876 16 C 5.051844 2.348284 3.635280 2.791913 2.493313 17 C 6.338395 1.348791 4.094069 4.179131 3.824985 18 C 7.076410 2.374202 3.628390 5.068254 4.832798 19 C 6.738928 3.629621 2.370850 4.899400 4.859414 20 C 5.561934 4.071100 1.375056 3.771191 3.890688 21 C 2.809484 5.815087 2.875023 2.395552 2.693844 22 C 1.772463 6.665601 4.185155 2.866052 2.987150 23 C 1.683024 8.409977 6.603551 4.428533 4.370000 24 C 2.562588 8.547720 6.068235 4.898722 4.878448 25 C 3.992440 9.774592 7.074985 6.358556 6.314358 26 C 4.677101 10.846807 8.428731 7.300734 7.223183 27 C 6.056391 12.024314 9.445583 8.642175 8.556965 28 C 6.763568 12.235688 9.302492 9.136409 9.068378 29 C 6.318064 11.302942 8.099754 8.410646 8.370826 30 C 5.010610 10.045975 6.895938 7.027432 7.003655 31 C 8.187567 13.545064 10.547783 10.561274 10.485807 32 H 8.291697 5.824172 5.460083 5.620106 6.150501 33 H 4.969698 6.043893 5.590796 2.744185 3.456867 34 H 4.758970 2.556856 4.535584 2.447857 1.986704 35 H 8.070527 2.588931 4.541881 6.110715 5.812516 36 H 3.758767 6.099531 2.203553 3.376445 3.655547 37 H 2.415731 9.181341 7.671533 5.200167 5.097259 38 H 4.386445 10.879638 8.812598 7.142000 7.050384 39 H 6.740406 12.877595 10.470835 9.422693 9.321221 40 H 7.154215 11.662453 8.234213 9.044577 9.017301 41 H 4.968393 9.380522 5.957693 6.602929 6.610948 42 H 4.911494 6.233859 2.330743 3.303499 4.068048 43 H 3.880587 6.730214 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007679 6.935780 6.024827 0.000000 10 N 15.554765 14.363870 13.521819 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014114 15.524616 12 C 1.321034 2.207841 1.346899 6.787523 14.301522 13 C 3.595904 2.433411 1.441892 4.662663 12.099458 14 C 4.352333 3.394859 2.483964 3.781497 11.377411 15 C 4.510354 3.316381 2.958694 4.655157 12.075971 16 C 4.499801 3.863970 3.574009 5.584641 12.925235 17 C 5.218977 4.490667 4.566156 6.621970 13.711640 18 C 5.917870 4.711585 5.055306 6.866662 13.694307 19 C 5.901839 4.252472 4.626636 6.161515 12.930522 20 C 5.222018 3.514956 3.597878 5.056840 12.136700 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738015 5.838734 4.841626 1.342862 8.902522 23 C 8.440361 7.956865 6.791083 2.305574 7.773696 24 C 8.858984 8.014889 6.987430 1.337213 6.858080 25 C 10.281727 9.325373 8.352165 2.437193 5.387105 26 C 11.267726 10.484599 9.431096 3.716162 4.831591 27 C 12.588510 11.709343 10.700473 4.858431 3.508419 28 C 13.005018 11.900450 11.007398 5.060196 2.592690 29 C 12.168100 10.898853 10.104903 4.217128 3.509881 30 C 10.799341 9.576499 8.753925 2.832254 4.831356 31 C 14.409350 13.252995 12.390162 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445882 33 H 2.151464 3.234414 2.133861 6.572157 13.985486 34 H 4.316498 4.223879 3.700486 5.788917 13.148760 35 H 6.750224 5.609117 6.064392 7.794338 14.370683 36 H 6.286599 4.767125 4.184226 2.555249 9.730787 37 H 9.152137 8.850784 7.633198 3.342231 7.710917 38 H 11.107384 10.538925 9.400772 4.075532 5.629971 39 H 13.379722 12.609963 11.553319 5.821202 3.491284 40 H 12.672736 11.249901 10.561339 4.855795 3.492933 41 H 10.215303 8.838130 8.121302 2.471664 5.649576 42 H 4.206875 2.499572 2.052584 4.768010 11.974268 43 H 3.976661 3.231294 2.076979 4.542170 11.801078 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550480 0.000000 15 C 4.198951 3.791061 2.563538 1.563796 0.000000 16 C 4.365919 3.996516 3.598222 2.565561 1.398677 17 C 4.873998 5.004513 4.741061 3.835807 2.398102 18 C 5.270301 5.757652 5.120947 4.365376 2.801596 19 C 5.105960 5.599885 4.452515 3.869121 2.433916 20 C 4.557793 4.674557 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832788 5.511580 3.558634 2.568484 3.623120 23 C 8.806756 7.150863 5.608724 4.726773 5.850217 24 C 9.018014 7.588895 5.663284 4.791093 5.769575 25 C 10.383192 9.013996 6.984051 6.162055 7.047045 26 C 11.483537 9.973583 8.098741 7.293736 8.254258 27 C 12.751982 11.297885 9.336188 8.555078 9.452113 28 C 13.025019 11.745183 9.600069 8.841483 9.607151 29 C 12.072589 10.949564 8.686549 7.940475 8.598339 30 C 10.728844 9.580178 7.345175 6.566668 7.266914 31 C 14.399536 13.153279 10.973179 10.236596 10.961730 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510352 3.770168 3.836836 2.794748 2.180994 35 H 6.058940 6.715663 6.196103 5.450860 3.887393 36 H 5.965134 5.257545 2.898516 2.195696 2.671529 37 H 9.627622 7.863180 6.518311 5.672258 6.813106 38 H 11.450047 9.802984 8.139294 7.338527 8.390991 39 H 13.614237 12.077111 10.213820 9.440720 10.382365 40 H 12.469281 11.495554 9.142881 8.436453 8.971721 41 H 10.032984 9.047063 6.716725 5.959260 6.533970 42 H 3.746991 3.333226 1.087780 2.178595 2.831369 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806345 2.398041 1.385674 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550480 4.681613 4.983573 4.278510 3.001582 22 C 4.499932 5.668785 6.090604 5.496086 4.297565 23 C 6.443788 7.635992 8.236327 7.802405 6.666594 24 C 6.553998 7.637321 8.006607 7.404613 6.311728 25 C 7.861130 8.855498 9.106019 8.442836 7.428726 26 C 8.979285 10.010534 10.355333 9.762085 8.738481 27 C 10.206601 11.175013 11.429609 10.791962 9.825508 28 C 10.447757 11.314689 11.399073 10.667038 9.783484 29 C 9.510880 10.313175 10.282497 9.478836 8.638434 30 C 8.184694 9.044018 9.080689 8.295740 7.386436 31 C 11.808068 12.627164 12.650828 11.898884 11.068175 32 H 5.022141 5.272513 5.522898 5.428707 5.117092 33 H 4.326488 5.477620 6.377169 6.269670 5.258945 34 H 1.083534 2.130933 3.400386 3.888452 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857255 4.848333 3.905028 2.692915 37 H 7.302586 8.501461 9.180703 8.817289 7.695647 38 H 9.020681 10.120574 10.603183 10.099126 9.031833 39 H 11.085689 12.078583 12.394036 11.799291 10.821072 40 H 9.929212 10.633743 10.463084 9.594562 8.846513 41 H 7.523093 8.313483 8.235884 7.376948 6.508097 42 H 4.065661 5.020356 5.102613 4.185223 2.931017 43 H 4.462674 5.698481 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807089 3.606967 2.556861 1.471237 0.000000 26 C 6.024016 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476244 5.552763 4.974253 3.757488 2.422286 30 C 5.109652 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815416 9.847626 10.014190 11.360384 33 H 4.654046 5.271176 6.595631 7.207320 8.651504 34 H 3.879033 4.603664 6.250459 6.590824 7.961120 35 H 6.020370 7.086605 9.181392 8.919312 9.958133 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944459 38 H 6.206899 4.845772 2.715190 2.748220 2.168154 39 H 8.157887 6.876987 5.059204 4.653513 3.405155 40 H 6.958289 6.195209 5.919933 4.625466 3.406385 41 H 4.481717 3.781778 4.074656 2.669610 2.150343 42 H 2.694568 3.884269 6.082664 5.894699 7.090495 43 H 2.764275 3.470892 5.186829 5.365391 6.680047 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492295 13.744742 13.969750 12.973692 11.643787 33 H 9.496668 10.848665 11.411928 10.726926 9.359055 34 H 8.963641 10.245814 10.627433 9.804451 8.458995 35 H 11.203613 12.232563 12.149268 11.015985 9.868419 36 H 6.254931 7.328237 7.317986 6.226439 4.926352 37 H 2.887013 4.220743 5.270104 5.310309 4.321358 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291647 9.443217 9.555964 8.539668 7.252180 43 H 7.685578 8.936913 9.298522 8.492766 7.167838 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830310 4.165823 0.000000 34 H 12.014270 5.238746 3.876449 0.000000 35 H 13.357992 6.163869 7.358643 4.263467 0.000000 36 H 8.635854 6.801138 5.435130 4.512534 5.832782 37 H 6.601866 10.683924 7.201691 6.999939 10.110649 38 H 4.578029 12.488251 9.222501 8.875672 11.479598 39 H 2.673873 14.626059 11.561759 11.056340 13.198298 40 H 2.675617 13.320577 11.359755 10.323191 11.138694 41 H 4.594959 10.902182 8.938108 7.912111 9.009885 42 H 10.879793 4.589836 3.830850 4.538327 6.140696 43 H 10.673387 5.132858 2.757832 4.520975 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610163 2.214332 0.000000 39 H 8.328859 4.661462 2.450467 0.000000 40 H 6.550767 6.335727 4.962030 4.307555 0.000000 41 H 4.118732 4.806704 4.304431 4.960358 2.477848 42 H 2.674340 7.055741 8.462789 10.374458 8.879942 43 H 3.312452 6.014270 7.645590 9.756614 9.027431 41 42 43 41 H 0.000000 42 H 6.516998 0.000000 43 H 6.661099 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149177 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049278994 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3340 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2997 857. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 1 cycles NFock= 1 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 -0.000000464 -0.000000024 -0.000000072 2 9 -0.000001380 0.000000992 0.000000602 3 9 0.000000185 -0.000000147 -0.000000081 4 8 -0.000000965 -0.000000083 -0.000000229 5 1 -0.000000979 0.000000233 0.000000006 6 7 -0.000001722 -0.000000670 -0.000000797 7 7 -0.000000911 -0.000000561 -0.000000635 8 7 -0.000000957 -0.000000602 -0.000000701 9 7 0.000000498 -0.000000070 0.000000076 10 7 0.000002677 0.000000185 0.000000621 11 6 -0.000001379 -0.000000544 -0.000000746 12 6 -0.000001464 -0.000000589 -0.000000724 13 6 -0.000000500 -0.000000526 -0.000000542 14 6 -0.000000540 -0.000000178 -0.000000088 15 6 -0.000000459 0.000000184 0.000000144 16 6 -0.000001015 0.000000424 0.000000164 17 6 -0.000001029 0.000000702 0.000000420 18 6 -0.000000644 0.000000600 0.000000450 19 6 -0.000000133 0.000000740 0.000000389 20 6 -0.000000069 0.000000166 0.000000197 21 6 -0.000000071 -0.000000091 0.000000005 22 6 0.000000053 -0.000000000 -0.000000102 23 6 0.000000005 0.000000012 -0.000000042 24 6 0.000000488 0.000000032 0.000000062 25 6 0.000000950 0.000000009 0.000000197 26 6 0.000000997 0.000000053 0.000000200 27 6 0.000001450 0.000000039 0.000000301 28 6 0.000001851 0.000000122 0.000000375 29 6 0.000001796 0.000000147 0.000000392 30 6 0.000001342 0.000000089 0.000000316 31 6 0.000002268 0.000000195 0.000000625 32 1 -0.000001481 -0.000000604 -0.000000791 33 1 -0.000001564 -0.000000576 -0.000000792 34 1 -0.000001280 0.000000460 0.000000185 35 1 -0.000000602 0.000000989 0.000000709 36 1 0.000000307 -0.000000129 -0.000000041 37 1 -0.000000105 0.000000023 -0.000000030 38 1 0.000000630 0.000000033 0.000000129 39 1 0.000001416 0.000000084 0.000000329 40 1 0.000002161 0.000000145 0.000000508 41 1 0.000001364 0.000000087 0.000000307 42 1 -0.000000186 -0.000000621 -0.000000565 43 1 -0.000000541 -0.000000733 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002677 RMS 0.000000755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000055 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 90 Trust test= 0.00D+00 RLast= 4.83D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00240 0.00507 0.00603 0.00981 Eigenvalues --- 0.01126 0.01481 0.01524 0.01700 0.01769 Eigenvalues --- 0.01790 0.01826 0.01908 0.02050 0.02064 Eigenvalues --- 0.02074 0.02124 0.02131 0.02143 0.02170 Eigenvalues --- 0.02174 0.02189 0.02202 0.02224 0.02260 Eigenvalues --- 0.02317 0.02405 0.02419 0.02470 0.02502 Eigenvalues --- 0.02520 0.04125 0.04711 0.04873 0.05310 Eigenvalues --- 0.05479 0.06205 0.06654 0.06938 0.07355 Eigenvalues --- 0.07487 0.08462 0.09339 0.11313 0.12658 Eigenvalues --- 0.14649 0.15657 0.15800 0.15903 0.15988 Eigenvalues --- 0.15997 0.16007 0.16012 0.16039 0.16095 Eigenvalues --- 0.16195 0.16323 0.18626 0.20797 0.22006 Eigenvalues --- 0.22524 0.22911 0.23061 0.23540 0.23790 Eigenvalues --- 0.23924 0.24223 0.24274 0.24732 0.25031 Eigenvalues --- 0.25163 0.25301 0.25508 0.25809 0.26333 Eigenvalues --- 0.27448 0.28449 0.31604 0.33386 0.34348 Eigenvalues --- 0.34375 0.34749 0.34997 0.35235 0.35323 Eigenvalues --- 0.35355 0.35391 0.35442 0.35588 0.35796 Eigenvalues --- 0.35853 0.36003 0.36335 0.36760 0.39883 Eigenvalues --- 0.39939 0.40727 0.41232 0.41794 0.42395 Eigenvalues --- 0.42950 0.43808 0.44889 0.45563 0.45758 Eigenvalues --- 0.46527 0.46625 0.46840 0.47265 0.48675 Eigenvalues --- 0.49305 0.50442 0.51446 0.51851 0.52194 Eigenvalues --- 0.53305 0.54154 0.54256 0.55708 0.57245 Eigenvalues --- 0.59747 0.66070 1.26468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-8.09793119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.13473 0.86527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18046 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 0.00000 0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 0.00000 -0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 -0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 -0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 -0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 -0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 -0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 -0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 -0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 0.00000 -0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 -0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 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1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 -0.00000 0.00000 0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 -0.00000 -0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 -0.00000 -0.00000 0.00000 0.00000 2.21616 A14 2.14159 0.00000 -0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 -0.00000 -0.00000 0.00000 0.00000 1.90752 A18 1.92154 0.00000 -0.00000 0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 0.00000 -0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 0.00000 -0.00000 0.00000 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0.00000 -0.00000 2.10963 A60 2.06867 -0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08931 -0.00000 -0.00000 0.00000 0.00000 2.08931 A62 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 -0.00000 -0.00000 0.00000 0.00000 2.09503 A64 2.09720 -0.00000 -0.00000 0.00000 0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 -0.00000 -0.00000 0.00000 -0.00000 2.08834 A68 2.09447 0.00000 -0.00000 0.00000 0.00000 2.09447 A69 2.10037 0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 0.00000 -0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 -0.00000 0.00000 0.00000 0.00000 2.09744 A73 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D1 -0.00681 -0.00000 -0.00000 -0.00000 -0.00000 -0.00681 D2 3.08055 -0.00000 -0.00000 -0.00000 -0.00000 3.08055 D3 0.00182 0.00000 -0.00000 0.00000 0.00000 0.00182 D4 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0.00000 -0.00000 0.00000 0.00000 3.13518 D77 -3.13072 -0.00000 0.00000 -0.00000 0.00000 -3.13072 D78 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D79 -3.08415 0.00000 0.00000 -0.00000 0.00000 -3.08415 D80 0.05774 0.00000 0.00000 -0.00000 0.00000 0.05774 D81 0.06795 0.00000 0.00000 -0.00000 0.00000 0.06795 D82 -3.07335 0.00000 0.00000 -0.00000 0.00000 -3.07335 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 0.00000 0.00000 -0.00000 0.00000 0.00762 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 -0.00000 0.00000 -3.13427 D87 3.13911 -0.00000 -0.00000 0.00000 0.00000 3.13911 D88 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 -0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13598 -0.00000 -0.00000 0.00000 -0.00000 3.13598 D94 -0.00409 -0.00000 -0.00000 0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 -0.00000 0.00000 0.00000 3.14098 D97 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 -0.00000 0.00000 0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D103 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.240258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190260 5.354459 7.722088 2 9 0 -0.343997 7.429803 1.434589 3 9 0 2.934385 10.161151 4.812046 4 8 0 2.704681 5.928749 5.037162 5 1 0 1.758392 5.737551 4.980416 6 7 0 5.193133 6.071979 1.651758 7 7 0 4.919356 8.139120 2.531015 8 7 0 4.746128 7.191217 3.480007 9 7 0 1.870560 7.727013 8.747128 10 7 0 -0.083956 9.144906 15.957705 11 6 0 5.185178 7.417329 1.457175 12 6 0 4.908812 5.969088 2.937723 13 6 0 4.398248 7.547529 4.833179 14 6 0 2.893229 7.321127 5.129239 15 6 0 2.002714 8.103253 4.109082 16 6 0 1.188291 7.402133 3.213848 17 6 0 0.434976 8.117609 2.294451 18 6 0 0.419871 9.513697 2.277636 19 6 0 1.253708 10.206756 3.140467 20 6 0 2.035011 9.495768 4.012564 21 6 0 2.540016 7.843625 6.467129 22 6 0 2.190730 7.122123 7.591759 23 6 0 1.766255 5.502505 9.344084 24 6 0 1.638424 6.849375 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088908 6.426558 12.139428 27 6 0 0.740237 6.891740 13.397831 28 6 0 0.569748 8.267096 13.607352 29 6 0 0.752273 9.169065 12.548981 30 6 0 1.100350 8.693408 11.295564 31 6 0 0.209362 8.751031 14.903703 32 1 0 5.387099 7.879737 0.500218 33 1 0 4.812942 5.058630 3.511160 34 1 0 1.162584 6.319540 3.176727 35 1 0 -0.287881 10.011855 1.614641 36 1 0 2.549572 8.921498 6.592726 37 1 0 1.620455 4.619414 9.951614 38 1 0 1.221029 5.359274 12.000109 39 1 0 0.600936 6.196383 14.218108 40 1 0 0.620230 10.232779 12.714060 41 1 0 1.242715 9.382992 10.471271 42 1 0 4.653375 8.595531 4.974129 43 1 0 4.975023 6.932524 5.528061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089581 0.000000 3 F 5.668011 5.441992 0.000000 4 O 2.793432 4.952387 4.244605 0.000000 5 H 2.801791 4.456080 4.580343 0.967078 0.000000 6 N 6.810358 5.705319 5.640097 4.204030 4.794711 7 N 6.492267 5.422930 3.637557 4.008902 4.664632 8 N 5.282176 5.490905 3.725218 2.861130 3.645674 9 N 2.604214 7.646295 4.747802 4.206347 4.261297 10 N 9.346922 14.626350 11.591758 11.720854 11.640669 11 C 7.243901 5.529236 4.883625 4.602722 5.194011 12 C 5.537006 5.655537 4.998484 3.044251 3.761828 13 C 4.246241 5.835509 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543660 3.621257 2.365822 2.466284 2.532876 16 C 5.051845 2.348284 3.635280 2.791913 2.493313 17 C 6.338396 1.348791 4.094069 4.179131 3.824985 18 C 7.076411 2.374202 3.628390 5.068254 4.832798 19 C 6.738929 3.629622 2.370850 4.899400 4.859414 20 C 5.561934 4.071100 1.375056 3.771191 3.890687 21 C 2.809484 5.815088 2.875022 2.395552 2.693845 22 C 1.772463 6.665602 4.185154 2.866051 2.987150 23 C 1.683024 8.409980 6.603551 4.428533 4.370001 24 C 2.562588 8.547723 6.068234 4.898721 4.878449 25 C 3.992440 9.774595 7.074984 6.358556 6.314359 26 C 4.677101 10.846811 8.428730 7.300734 7.223184 27 C 6.056391 12.024319 9.445583 8.642174 8.556966 28 C 6.763568 12.235692 9.302492 9.136408 9.068379 29 C 6.318064 11.302945 8.099754 8.410646 8.370827 30 C 5.010610 10.045977 6.895937 7.027432 7.003656 31 C 8.187567 13.545068 10.547783 10.561274 10.485808 32 H 8.291696 5.824170 5.460085 5.620106 6.150501 33 H 4.969696 6.043892 5.590797 2.744185 3.456866 34 H 4.758971 2.556856 4.535584 2.447857 1.986704 35 H 8.070528 2.588930 4.541881 6.110715 5.812516 36 H 3.758767 6.099531 2.203552 3.376445 3.655547 37 H 2.415731 9.181344 7.671533 5.200167 5.097260 38 H 4.386445 10.879642 8.812596 7.141999 7.050386 39 H 6.740406 12.877600 10.470834 9.422692 9.321222 40 H 7.154215 11.662456 8.234213 9.044577 9.017302 41 H 4.968393 9.380524 5.957693 6.602929 6.610949 42 H 4.911493 6.233859 2.330743 3.303499 4.068048 43 H 3.880586 6.730214 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007678 6.935780 6.024826 0.000000 10 N 15.554764 14.363869 13.521818 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014114 15.524615 12 C 1.321034 2.207841 1.346899 6.787522 14.301520 13 C 3.595904 2.433411 1.441892 4.662662 12.099457 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510354 3.316381 2.958694 4.655157 12.075972 16 C 4.499800 3.863969 3.574008 5.584642 12.925238 17 C 5.218976 4.490666 4.566156 6.621972 13.711643 18 C 5.917869 4.711584 5.055306 6.866664 13.694311 19 C 5.901839 4.252472 4.626636 6.161516 12.930524 20 C 5.222018 3.514957 3.597878 5.056840 12.136701 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738014 5.838733 4.841625 1.342862 8.902522 23 C 8.440360 7.956864 6.791082 2.305574 7.773696 24 C 8.858983 8.014888 6.987429 1.337213 6.858080 25 C 10.281725 9.325373 8.352164 2.437193 5.387104 26 C 11.267724 10.484598 9.431094 3.716162 4.831590 27 C 12.588508 11.709341 10.700471 4.858431 3.508419 28 C 13.005017 11.900450 11.007397 5.060196 2.592689 29 C 12.168100 10.898853 10.104902 4.217128 3.509881 30 C 10.799340 9.576500 8.753925 2.832255 4.831356 31 C 14.409349 13.252995 12.390161 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572156 13.985483 34 H 4.316497 4.223878 3.700485 5.788919 13.148763 35 H 6.750224 5.609117 6.064391 7.794340 14.370688 36 H 6.286599 4.767125 4.184226 2.555249 9.730787 37 H 9.152135 8.850783 7.633197 3.342231 7.710916 38 H 11.107381 10.538923 9.400770 4.075532 5.629970 39 H 13.379720 12.609961 11.553316 5.821202 3.491284 40 H 12.672736 11.249902 10.561339 4.855795 3.492933 41 H 10.215303 8.838131 8.121302 2.471664 5.649576 42 H 4.206875 2.499572 2.052584 4.768009 11.974267 43 H 3.976661 3.231294 2.076979 4.542168 11.801075 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198951 3.791061 2.563538 1.563796 0.000000 16 C 4.365918 3.996516 3.598221 2.565561 1.398677 17 C 4.873997 5.004512 4.741060 3.835807 2.398103 18 C 5.270301 5.757652 5.120947 4.365376 2.801596 19 C 5.105961 5.599885 4.452515 3.869121 2.433917 20 C 4.557793 4.674557 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432383 22 C 6.832788 5.511579 3.558633 2.568484 3.623120 23 C 8.806754 7.150862 5.608723 4.726772 5.850218 24 C 9.018013 7.588894 5.663283 4.791092 5.769575 25 C 10.383191 9.013995 6.984050 6.162054 7.047046 26 C 11.483535 9.973581 8.098739 7.293735 8.254259 27 C 12.751981 11.297883 9.336186 8.555078 9.452114 28 C 13.025019 11.745182 9.600068 8.841483 9.607152 29 C 12.072589 10.949564 8.686548 7.940475 8.598340 30 C 10.728844 9.580177 7.345174 6.566668 7.266915 31 C 14.399535 13.153277 10.973178 10.236596 10.961731 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510351 3.770167 3.836836 2.794748 2.180994 35 H 6.058939 6.715663 6.196103 5.450860 3.887393 36 H 5.965134 5.257545 2.898516 2.195696 2.671529 37 H 9.627620 7.863178 6.518310 5.672257 6.813107 38 H 11.450045 9.802981 8.139291 7.338526 8.390992 39 H 13.614235 12.077108 10.213817 9.440720 10.382366 40 H 12.469282 11.495554 9.142882 8.436454 8.971722 41 H 10.032984 9.047063 6.716725 5.959260 6.533971 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681614 4.983574 4.278511 3.001582 22 C 4.499933 5.668786 6.090605 5.496087 4.297566 23 C 6.443790 7.635994 8.236328 7.802406 6.666595 24 C 6.554000 7.637323 8.006609 7.404615 6.311728 25 C 7.861132 8.855500 9.106021 8.442838 7.428727 26 C 8.979287 10.010537 10.355336 9.762087 8.738482 27 C 10.206604 11.175016 11.429612 10.791964 9.825509 28 C 10.447760 11.314692 11.399077 10.667041 9.783485 29 C 9.510882 10.313178 10.282500 9.478838 8.638435 30 C 8.184696 9.044020 9.080691 8.295742 7.386437 31 C 11.808071 12.627168 12.650832 11.898887 11.068176 32 H 5.022140 5.272512 5.522898 5.428707 5.117092 33 H 4.326488 5.477620 6.377168 6.269670 5.258945 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857255 4.848333 3.905028 2.692916 37 H 7.302587 8.501463 9.180705 8.817290 7.695648 38 H 9.020683 10.120578 10.603186 10.099129 9.031834 39 H 11.085692 12.078587 12.394040 11.799294 10.821074 40 H 9.929214 10.633745 10.463087 9.594564 8.846515 41 H 7.523094 8.313484 8.235885 7.376950 6.508098 42 H 4.065660 5.020356 5.102613 4.185223 2.931017 43 H 4.462674 5.698481 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024016 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988947 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974253 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815415 9.847625 10.014190 11.360383 33 H 4.654046 5.271175 6.595629 7.207318 8.651502 34 H 3.879034 4.603665 6.250461 6.590825 7.961122 35 H 6.020370 7.086607 9.181394 8.919315 9.958137 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944459 38 H 6.206899 4.845772 2.715189 2.748220 2.168154 39 H 8.157887 6.876986 5.059204 4.653513 3.405155 40 H 6.958289 6.195210 5.919933 4.625466 3.406385 41 H 4.481717 3.781779 4.074657 2.669610 2.150343 42 H 2.694568 3.884268 6.082663 5.894698 7.090494 43 H 2.764274 3.470891 5.186827 5.365389 6.680045 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492293 13.744741 13.969749 12.973692 11.643787 33 H 9.496666 10.848663 11.411925 10.726925 9.359054 34 H 8.963643 10.245817 10.627435 9.804453 8.458997 35 H 11.203617 12.232567 12.149272 11.015989 9.868422 36 H 6.254931 7.328237 7.317986 6.226440 4.926353 37 H 2.887013 4.220742 5.270104 5.310309 4.321358 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291645 9.443215 9.555963 8.539668 7.252180 43 H 7.685575 8.936910 9.298520 8.492765 7.167837 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830308 4.165823 0.000000 34 H 12.014273 5.238745 3.876449 0.000000 35 H 13.357997 6.163868 7.358642 4.263467 0.000000 36 H 8.635854 6.801138 5.435130 4.512535 5.832782 37 H 6.601865 10.683922 7.201689 6.999940 10.110651 38 H 4.578028 12.488249 9.222498 8.875674 11.479602 39 H 2.673873 14.626057 11.561756 11.056343 13.198303 40 H 2.675617 13.320578 11.359755 10.323193 11.138697 41 H 4.594959 10.902183 8.938108 7.912113 9.009888 42 H 10.879792 4.589836 3.830850 4.538327 6.140695 43 H 10.673385 5.132858 2.757832 4.520975 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610163 2.214332 0.000000 39 H 8.328858 4.661462 2.450467 0.000000 40 H 6.550768 6.335726 4.962030 4.307555 0.000000 41 H 4.118733 4.806704 4.304431 4.960358 2.477848 42 H 2.674341 7.055740 8.462787 10.374456 8.879943 43 H 3.312452 6.014268 7.645586 9.756611 9.027430 41 42 43 41 H 0.000000 42 H 6.516999 0.000000 43 H 6.661099 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049360936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2908 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3254 1121. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 1 cycles NFock= 1 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 -0.000000428 -0.000000058 -0.000000163 2 9 -0.000001402 0.000001015 0.000000642 3 9 0.000000261 -0.000000114 -0.000000088 4 8 -0.000000916 -0.000000060 -0.000000226 5 1 -0.000001034 0.000000205 0.000000018 6 7 -0.000001757 -0.000000561 -0.000000844 7 7 -0.000000907 -0.000000573 -0.000000643 8 7 -0.000000948 -0.000000558 -0.000000602 9 7 0.000000510 0.000000058 0.000000040 10 7 0.000002628 0.000000222 0.000000641 11 6 -0.000001409 -0.000000644 -0.000000763 12 6 -0.000001411 -0.000000594 -0.000000796 13 6 -0.000000527 -0.000000551 -0.000000564 14 6 -0.000000466 -0.000000096 -0.000000207 15 6 -0.000000559 0.000000193 0.000000032 16 6 -0.000000968 0.000000473 0.000000238 17 6 -0.000000956 0.000000758 0.000000443 18 6 -0.000000543 0.000000838 0.000000602 19 6 -0.000000202 0.000000211 0.000000315 20 6 -0.000000205 0.000000273 0.000000090 21 6 -0.000000008 -0.000000067 -0.000000152 22 6 0.000000013 -0.000000093 0.000000051 23 6 -0.000000024 -0.000000014 0.000000023 24 6 0.000000468 -0.000000049 0.000000120 25 6 0.000000951 0.000000073 0.000000197 26 6 0.000000896 0.000000020 0.000000264 27 6 0.000001325 0.000000208 0.000000331 28 6 0.000001812 0.000000146 0.000000518 29 6 0.000001861 0.000000044 0.000000522 30 6 0.000001436 0.000000133 0.000000346 31 6 0.000002377 0.000000067 0.000000334 32 1 -0.000001498 -0.000000607 -0.000000765 33 1 -0.000001561 -0.000000604 -0.000000769 34 1 -0.000001281 0.000000476 0.000000184 35 1 -0.000000608 0.000000966 0.000000747 36 1 0.000000311 -0.000000076 -0.000000023 37 1 -0.000000121 -0.000000013 -0.000000003 38 1 0.000000590 -0.000000003 0.000000103 39 1 0.000001373 0.000000080 0.000000280 40 1 0.000002210 0.000000147 0.000000495 41 1 0.000001418 0.000000084 0.000000309 42 1 -0.000000183 -0.000000611 -0.000000553 43 1 -0.000000518 -0.000000748 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002628 RMS 0.000000758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000067 Search for a local minimum. Step number 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 91 DE= 1.68D-11 DEPred=-2.24D-12 R=-7.51D+00 Trust test=-7.51D+00 RLast= 4.71D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00022 0.00347 0.00510 0.00770 0.01011 Eigenvalues --- 0.01163 0.01484 0.01544 0.01699 0.01788 Eigenvalues --- 0.01824 0.01836 0.01955 0.02051 0.02065 Eigenvalues --- 0.02097 0.02113 0.02129 0.02135 0.02171 Eigenvalues --- 0.02174 0.02182 0.02202 0.02215 0.02231 Eigenvalues --- 0.02346 0.02416 0.02443 0.02477 0.02510 Eigenvalues --- 0.02519 0.04097 0.04731 0.04902 0.05381 Eigenvalues --- 0.05501 0.06421 0.06678 0.07345 0.07464 Eigenvalues --- 0.07487 0.08465 0.09377 0.11456 0.12730 Eigenvalues --- 0.14843 0.15626 0.15862 0.15920 0.15985 Eigenvalues --- 0.15998 0.16007 0.16007 0.16043 0.16098 Eigenvalues --- 0.16165 0.16437 0.18775 0.21229 0.22015 Eigenvalues --- 0.22514 0.22985 0.23087 0.23497 0.23789 Eigenvalues --- 0.23940 0.24218 0.24286 0.24727 0.25001 Eigenvalues --- 0.25185 0.25297 0.25497 0.25805 0.26270 Eigenvalues --- 0.27487 0.28457 0.31629 0.33450 0.34346 Eigenvalues --- 0.34409 0.34739 0.34998 0.35236 0.35324 Eigenvalues --- 0.35359 0.35408 0.35442 0.35589 0.35784 Eigenvalues --- 0.35846 0.36012 0.36216 0.36708 0.39861 Eigenvalues --- 0.39980 0.40626 0.41261 0.41783 0.42392 Eigenvalues --- 0.42981 0.43785 0.44911 0.45557 0.45777 Eigenvalues --- 0.46512 0.46556 0.46866 0.47269 0.48637 Eigenvalues --- 0.49323 0.50671 0.51483 0.51823 0.52186 Eigenvalues --- 0.53311 0.54137 0.54284 0.55687 0.57245 Eigenvalues --- 0.59794 0.66066 1.26427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.18015298D-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: 0.54138 0.45862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18046 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 -0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 -0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 -0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 -0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R12 2.72478 -0.00000 -0.00000 0.00000 -0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 -0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 -0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 0.00000 -0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65045 -0.00000 -0.00000 0.00000 0.00000 2.65045 R38 2.61953 0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 -0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 -0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 0.00000 -0.00000 0.00000 0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 0.00000 -0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 0.00000 -0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 -0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 0.00000 0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 0.00000 -0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 -0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 -0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14097 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 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 0.000014 0.000004 NO Predicted change in Energy=-1.088942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190271 5.354457 7.722090 2 9 0 -0.344018 7.429804 1.434619 3 9 0 2.934402 10.161148 4.812044 4 8 0 2.704694 5.928746 5.037164 5 1 0 1.758404 5.737549 4.980420 6 7 0 5.193124 6.071982 1.651743 7 7 0 4.919353 8.139122 2.531006 8 7 0 4.746131 7.191216 3.479997 9 7 0 1.870573 7.727011 8.747129 10 7 0 -0.083985 9.144911 15.957693 11 6 0 5.185169 7.417332 1.457163 12 6 0 4.908811 5.969089 2.937710 13 6 0 4.398259 7.547526 4.833172 14 6 0 2.893243 7.321124 5.129240 15 6 0 2.002720 8.103251 4.109090 16 6 0 1.188287 7.402132 3.213863 17 6 0 0.434965 8.117609 2.294473 18 6 0 0.419862 9.513697 2.277658 19 6 0 1.253709 10.206755 3.140481 20 6 0 2.035019 9.495766 4.012571 21 6 0 2.540034 7.843622 6.467131 22 6 0 2.190745 7.122121 7.591761 23 6 0 1.766261 5.502504 9.344085 24 6 0 1.638431 6.849375 9.728965 25 6 0 1.271641 7.319080 11.074097 26 6 0 1.088901 6.426560 12.139425 27 6 0 0.740222 6.891743 13.397826 28 6 0 0.569735 8.267099 13.607345 29 6 0 0.752269 9.169067 12.548976 30 6 0 1.100353 8.693409 11.295560 31 6 0 0.209341 8.751035 14.903693 32 1 0 5.387084 7.879741 0.500205 33 1 0 4.812944 5.058629 3.511146 34 1 0 1.162578 6.319539 3.176742 35 1 0 -0.287896 10.011856 1.614671 36 1 0 2.549594 8.921495 6.592729 37 1 0 1.620457 4.619414 9.951614 38 1 0 1.221020 5.359275 12.000107 39 1 0 0.600915 6.196386 14.218102 40 1 0 0.620227 10.232782 12.714053 41 1 0 1.242724 9.382993 10.471268 42 1 0 4.653387 8.595528 4.974122 43 1 0 4.975038 6.932520 5.528049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089568 0.000000 3 F 5.668014 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801789 4.456076 4.580344 0.967078 0.000000 6 N 6.810365 5.705328 5.640089 4.204031 4.794709 7 N 6.492272 5.422939 3.637548 4.008903 4.664631 8 N 5.282183 5.490912 3.725212 2.861130 3.645673 9 N 2.604213 7.646276 4.747804 4.206347 4.261296 10 N 9.346922 14.626308 11.591760 11.720853 11.640664 11 C 7.243906 5.529247 4.883616 4.602722 5.194009 12 C 5.537013 5.655544 4.998478 3.044251 3.761826 13 C 4.246247 5.835513 2.995721 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543656 3.621257 2.365822 2.466285 2.532875 16 C 5.051836 2.348283 3.635281 2.791913 2.493310 17 C 6.338386 1.348791 4.094069 4.179132 3.824982 18 C 7.076402 2.374202 3.628390 5.068254 4.832796 19 C 6.738923 3.629621 2.370850 4.899400 4.859413 20 C 5.561931 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815082 2.875024 2.395552 2.693846 22 C 1.772462 6.665590 4.185157 2.866052 2.987149 23 C 1.683024 8.409959 6.603553 4.428533 4.369998 24 C 2.562588 8.547700 6.068237 4.898721 4.878446 25 C 3.992440 9.774567 7.074987 6.358555 6.314355 26 C 4.677101 10.846780 8.428733 7.300734 7.223180 27 C 6.056391 12.024284 9.445586 8.642174 8.556961 28 C 6.763568 12.235656 9.302494 9.136408 9.068374 29 C 6.318064 11.302911 8.099756 8.410645 8.370822 30 C 5.010610 10.045948 6.895939 7.027431 7.003652 31 C 8.187567 13.545029 10.547785 10.561274 10.485802 32 H 8.291700 5.824183 5.460075 5.620107 6.150499 33 H 4.969706 6.043897 5.590792 2.744185 3.456864 34 H 4.758962 2.556856 4.535585 2.447858 1.986699 35 H 8.070517 2.588931 4.541881 6.110715 5.812514 36 H 3.758767 6.099527 2.203555 3.376445 3.655548 37 H 2.415731 9.181321 7.671535 5.200167 5.097257 38 H 4.386446 10.879613 8.812600 7.142000 7.050382 39 H 6.740406 12.877564 10.470837 9.422693 9.321217 40 H 7.154215 11.662422 8.234215 9.044576 9.017297 41 H 4.968393 9.380497 5.957694 6.602928 6.610945 42 H 4.911498 6.233863 2.330739 3.303499 4.068048 43 H 3.880596 6.730217 3.885988 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007682 6.935782 6.024831 0.000000 10 N 15.554773 14.363876 13.521828 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014116 15.524622 12 C 1.321034 2.207841 1.346899 6.787527 14.301532 13 C 3.595904 2.433411 1.441892 4.662668 12.099468 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510353 3.316381 2.958694 4.655150 12.075960 16 C 4.499804 3.863975 3.574013 5.584630 12.925214 17 C 5.218981 4.490673 4.566161 6.621956 13.711610 18 C 5.917871 4.711588 5.055308 6.866649 13.694278 19 C 5.901837 4.252472 4.626636 6.161506 12.930502 20 C 5.222014 3.514954 3.597876 5.056834 12.136689 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738018 5.838735 4.841629 1.342862 8.902522 23 C 8.440368 7.956870 6.791090 2.305574 7.773696 24 C 8.858990 8.014893 6.987436 1.337213 6.858080 25 C 10.281733 9.325378 8.352172 2.437193 5.387104 26 C 11.267735 10.484605 9.431104 3.716162 4.831590 27 C 12.588518 11.709349 10.700482 4.858431 3.508419 28 C 13.005026 11.900456 11.007406 5.060196 2.592689 29 C 12.168106 10.898857 10.104910 4.217128 3.509880 30 C 10.799345 9.576503 8.753931 2.832255 4.831355 31 C 14.409358 13.253001 12.390171 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445887 33 H 2.151464 3.234414 2.133861 6.572163 13.985498 34 H 4.316505 4.223887 3.700492 5.788907 13.148739 35 H 6.750227 5.609122 6.064395 7.794322 14.370646 36 H 6.286598 4.767123 4.184225 2.555249 9.730787 37 H 9.152145 8.850790 7.633206 3.342231 7.710917 38 H 11.107394 10.538932 9.400781 4.075532 5.629970 39 H 13.379732 12.609970 11.553329 5.821202 3.491284 40 H 12.672740 11.249904 10.561345 4.855794 3.492932 41 H 10.215306 8.838132 8.121306 2.471664 5.649575 42 H 4.206875 2.499572 2.052584 4.768014 11.974279 43 H 3.976661 3.231294 2.076979 4.542179 11.801096 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791061 2.563539 1.563797 0.000000 16 C 4.365924 3.996519 3.598224 2.565561 1.398677 17 C 4.874004 5.004516 4.741063 3.835808 2.398102 18 C 5.270304 5.757653 5.120949 4.365376 2.801596 19 C 5.105959 5.599884 4.452516 3.869121 2.433917 20 C 4.557789 4.674554 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492087 1.479092 2.432380 22 C 6.832790 5.511583 3.558638 2.568484 3.623116 23 C 8.806761 7.150871 5.608731 4.726773 5.850211 24 C 9.018018 7.588902 5.663291 4.791092 5.769568 25 C 10.383197 9.014004 6.984059 6.162054 7.047037 26 C 11.483544 9.973593 8.098750 7.293736 8.254250 27 C 12.751989 11.297895 9.336198 8.555079 9.452104 28 C 13.025025 11.745193 9.600079 8.841483 9.607141 29 C 12.072593 10.949572 8.686557 7.940474 8.598329 30 C 10.728847 9.580184 7.345182 6.566667 7.266905 31 C 14.399542 13.153288 10.973189 10.236596 10.961720 32 H 1.081832 3.133811 4.456764 5.287652 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510360 3.770174 3.836840 2.794749 2.180995 35 H 6.058944 6.715665 6.196105 5.450861 3.887393 36 H 5.965132 5.257544 2.898516 2.195695 2.671527 37 H 9.627628 7.863189 6.518319 5.672258 6.813100 38 H 11.450055 9.802995 8.139303 7.338528 8.390984 39 H 13.614245 12.077122 10.213830 9.440721 10.382356 40 H 12.469284 11.495561 9.142889 8.436453 8.971710 41 H 10.032985 9.047067 6.716731 5.959259 6.533961 42 H 3.746991 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806345 2.398041 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550477 4.681609 4.983570 4.278508 3.001581 22 C 4.499924 5.668776 6.090595 5.496080 4.297562 23 C 6.443777 7.635978 8.236313 7.802397 6.666590 24 C 6.553985 7.637305 8.006592 7.404603 6.311722 25 C 7.861115 8.855477 9.105999 8.442823 7.428719 26 C 8.979269 10.010513 10.355312 9.762072 8.738474 27 C 10.206584 11.174989 11.429585 10.791946 9.825500 28 C 10.447739 11.314663 11.399048 10.667021 9.783475 29 C 9.510862 10.313151 10.282472 9.478819 8.638425 30 C 8.184678 9.043996 9.080667 8.295725 7.386428 31 C 11.808048 12.627136 12.650800 11.898865 11.068165 32 H 5.022146 5.272519 5.522902 5.428705 5.117088 33 H 4.326490 5.477622 6.377169 6.269668 5.258943 34 H 1.083534 2.130932 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946942 4.857251 4.848330 3.905026 2.692915 37 H 7.302573 8.501445 9.180689 8.817280 7.695642 38 H 9.020666 10.120555 10.603165 10.099115 9.031827 39 H 11.085671 12.078558 12.394013 11.799275 10.821064 40 H 9.929193 10.633717 10.463058 9.594544 8.846503 41 H 7.523077 8.313462 8.235863 7.376934 6.508089 42 H 4.065664 5.020359 5.102616 4.185224 2.931017 43 H 4.462676 5.698484 6.162560 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807089 3.606967 2.556861 1.471237 0.000000 26 C 6.024016 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476244 5.552763 4.974253 3.757488 2.422286 30 C 5.109652 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611445 7.815417 9.847631 10.014193 11.360388 33 H 4.654047 5.271180 6.595641 7.207328 8.651514 34 H 3.879030 4.603656 6.250447 6.590811 7.961105 35 H 6.020366 7.086595 9.181376 8.919294 9.958110 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944459 38 H 6.206900 4.845773 2.715190 2.748220 2.168154 39 H 8.157887 6.876987 5.059204 4.653513 3.405155 40 H 6.958288 6.195209 5.919933 4.625466 3.406385 41 H 4.481717 3.781778 4.074656 2.669610 2.150343 42 H 2.694569 3.884272 6.082670 5.894705 7.090503 43 H 2.764277 3.470899 5.186841 5.365403 6.680061 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429893 2.452390 3.716967 32 H 12.492300 13.744748 13.969754 12.973694 11.643789 33 H 9.496680 10.848678 11.411939 10.726936 9.359063 34 H 8.963625 10.245797 10.627414 9.804433 8.458979 35 H 11.203588 12.232534 12.149237 11.015955 9.868392 36 H 6.254931 7.328238 7.317986 6.226439 4.926352 37 H 2.887013 4.220743 5.270104 5.310309 4.321358 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291656 9.443227 9.555974 8.539677 7.252187 43 H 7.685593 8.936929 9.298539 8.492781 7.167852 31 32 33 34 35 31 C 0.000000 32 H 15.330644 0.000000 33 H 12.830322 4.165822 0.000000 34 H 12.014250 5.238753 3.876453 0.000000 35 H 13.357958 6.163874 7.358644 4.263466 0.000000 36 H 8.635854 6.801136 5.435130 4.512532 5.832778 37 H 6.601866 10.683930 7.201702 6.999926 10.110632 38 H 4.578028 12.488258 9.222514 8.875657 11.479575 39 H 2.673873 14.626066 11.561773 11.056322 13.198268 40 H 2.675616 13.320579 11.359764 10.323173 11.138662 41 H 4.594959 10.902182 8.938114 7.912096 9.009860 42 H 10.879803 4.589836 3.830850 4.538331 6.140698 43 H 10.673404 5.132858 2.757833 4.520978 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610163 2.214333 0.000000 39 H 8.328859 4.661462 2.450467 0.000000 40 H 6.550767 6.335727 4.962030 4.307555 0.000000 41 H 4.118732 4.806704 4.304431 4.960357 2.477848 42 H 2.674339 7.055748 8.462798 10.374468 8.879951 43 H 3.312453 6.014283 7.645605 9.756632 9.027445 41 42 43 41 H 0.000000 42 H 6.517004 0.000000 43 H 6.661111 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149173 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6051488608 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000008 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1975. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2908 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1975. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3406 2702. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 5 cycles NFock= 5 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 -0.000000457 -0.000000060 -0.000000071 2 9 -0.000001362 0.000001002 0.000000594 3 9 0.000000205 -0.000000136 -0.000000029 4 8 -0.000000915 -0.000000111 -0.000000268 5 1 -0.000000998 0.000000233 0.000000022 6 7 -0.000001729 -0.000000664 -0.000000808 7 7 -0.000000890 -0.000000575 -0.000000686 8 7 -0.000000963 -0.000000607 -0.000000684 9 7 0.000000523 -0.000000056 0.000000057 10 7 0.000002687 0.000000185 0.000000634 11 6 -0.000001401 -0.000000502 -0.000000736 12 6 -0.000001423 -0.000000600 -0.000000734 13 6 -0.000000570 -0.000000572 -0.000000518 14 6 -0.000000550 -0.000000006 -0.000000189 15 6 -0.000000483 0.000000063 0.000000178 16 6 -0.000000964 0.000000517 0.000000209 17 6 -0.000001015 0.000000756 0.000000423 18 6 -0.000000603 0.000000618 0.000000506 19 6 -0.000000152 0.000000589 0.000000391 20 6 -0.000000135 0.000000170 0.000000084 21 6 -0.000000078 -0.000000105 -0.000000099 22 6 0.000000017 0.000000042 -0.000000040 23 6 -0.000000007 0.000000001 -0.000000062 24 6 0.000000436 0.000000035 0.000000162 25 6 0.000000939 0.000000034 0.000000200 26 6 0.000000961 0.000000055 0.000000134 27 6 0.000001377 0.000000091 0.000000319 28 6 0.000001853 0.000000101 0.000000394 29 6 0.000001842 0.000000149 0.000000429 30 6 0.000001396 0.000000041 0.000000288 31 6 0.000002265 0.000000193 0.000000605 32 1 -0.000001482 -0.000000611 -0.000000793 33 1 -0.000001564 -0.000000578 -0.000000770 34 1 -0.000001284 0.000000465 0.000000199 35 1 -0.000000610 0.000000971 0.000000711 36 1 0.000000317 -0.000000100 -0.000000028 37 1 -0.000000087 -0.000000003 -0.000000008 38 1 0.000000613 0.000000015 0.000000119 39 1 0.000001391 0.000000079 0.000000325 40 1 0.000002193 0.000000152 0.000000519 41 1 0.000001402 0.000000092 0.000000310 42 1 -0.000000176 -0.000000622 -0.000000575 43 1 -0.000000519 -0.000000741 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002687 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000025 Search for a local minimum. Step number 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 92 DE= -8.91D-11 DEPred=-1.09D-11 R= 8.19D+00 Trust test= 8.19D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00343 0.00505 0.00551 0.00983 Eigenvalues --- 0.01103 0.01473 0.01526 0.01697 0.01775 Eigenvalues --- 0.01789 0.01828 0.01921 0.02046 0.02064 Eigenvalues --- 0.02077 0.02124 0.02131 0.02148 0.02169 Eigenvalues --- 0.02175 0.02186 0.02202 0.02221 0.02228 Eigenvalues --- 0.02330 0.02405 0.02420 0.02469 0.02503 Eigenvalues --- 0.02528 0.04127 0.04723 0.04879 0.05331 Eigenvalues --- 0.05487 0.06105 0.06654 0.07160 0.07360 Eigenvalues --- 0.07488 0.08464 0.09320 0.11315 0.12677 Eigenvalues --- 0.14652 0.15582 0.15757 0.15902 0.15983 Eigenvalues --- 0.15994 0.16006 0.16008 0.16041 0.16089 Eigenvalues --- 0.16190 0.16304 0.18697 0.20598 0.22009 Eigenvalues --- 0.22525 0.22955 0.23069 0.23548 0.23791 Eigenvalues --- 0.23898 0.24227 0.24230 0.24701 0.25034 Eigenvalues --- 0.25166 0.25298 0.25508 0.25810 0.26307 Eigenvalues --- 0.27453 0.28433 0.31627 0.33261 0.34328 Eigenvalues --- 0.34374 0.34757 0.34997 0.35234 0.35323 Eigenvalues --- 0.35356 0.35394 0.35442 0.35588 0.35790 Eigenvalues --- 0.35845 0.35978 0.36313 0.36818 0.39858 Eigenvalues --- 0.39901 0.40833 0.41252 0.41789 0.42392 Eigenvalues --- 0.42859 0.43541 0.44791 0.45542 0.45774 Eigenvalues --- 0.46533 0.46644 0.46829 0.47279 0.48601 Eigenvalues --- 0.49312 0.50526 0.51468 0.52059 0.52266 Eigenvalues --- 0.53342 0.54190 0.54265 0.55689 0.57166 Eigenvalues --- 0.59744 0.66000 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.17104865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.07015 -0.07015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34947 0.00000 -0.00000 0.00000 0.00000 3.34947 R2 3.18046 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 0.00000 0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 -0.00000 0.00000 0.00000 1.82751 R6 2.66092 0.00000 -0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 -0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 0.00000 0.00000 2.53764 R14 2.52697 0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 -0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 -0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 0.00000 0.00000 2.79508 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 0.00000 -0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 -0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 0.00000 -0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 -0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13518 D77 -3.13072 -0.00000 0.00000 -0.00000 -0.00000 -3.13072 D78 0.00092 0.00000 -0.00000 0.00000 0.00000 0.00092 D79 -3.08415 0.00000 -0.00000 -0.00000 -0.00000 -3.08416 D80 0.05774 -0.00000 -0.00000 -0.00000 -0.00000 0.05774 D81 0.06795 -0.00000 -0.00000 -0.00000 -0.00000 0.06794 D82 -3.07334 -0.00000 0.00000 -0.00001 -0.00001 -3.07335 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00241 -0.00000 0.00000 -0.00000 -0.00000 0.00241 D86 -3.13427 0.00000 -0.00000 0.00000 0.00000 -3.13427 D87 3.13911 0.00000 -0.00000 0.00000 0.00000 3.13911 D88 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 0.00000 -0.00000 0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D93 3.13598 -0.00000 0.00000 -0.00000 -0.00000 3.13598 D94 -0.00409 -0.00000 0.00000 0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D96 3.14097 0.00000 -0.00000 0.00000 0.00000 3.14098 D97 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 0.00000 -0.00000 0.00000 0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.636533D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190254 5.354460 7.722086 2 9 0 -0.343984 7.429799 1.434569 3 9 0 2.934373 10.161153 4.812046 4 8 0 2.704674 5.928751 5.037162 5 1 0 1.758385 5.737553 4.980412 6 7 0 5.193139 6.071979 1.651768 7 7 0 4.919357 8.139121 2.531022 8 7 0 4.746127 7.191218 3.480014 9 7 0 1.870552 7.727013 8.747128 10 7 0 -0.083938 9.144903 15.957713 11 6 0 5.185184 7.417328 1.457183 12 6 0 4.908812 5.969089 2.937732 13 6 0 4.398240 7.547532 4.833184 14 6 0 2.893220 7.321130 5.129239 15 6 0 2.002709 8.103253 4.109077 16 6 0 1.188293 7.402132 3.213837 17 6 0 0.434982 8.117607 2.294436 18 6 0 0.419875 9.513694 2.277621 19 6 0 1.253705 10.206755 3.140458 20 6 0 2.035005 9.495769 4.012559 21 6 0 2.540004 7.843627 6.467128 22 6 0 2.190720 7.122124 7.591758 23 6 0 1.766252 5.502505 9.344084 24 6 0 1.638419 6.849375 9.728965 25 6 0 1.271639 7.319078 11.074101 26 6 0 1.088908 6.426557 12.139429 27 6 0 0.740241 6.891738 13.397833 28 6 0 0.569756 8.267095 13.607357 29 6 0 0.752282 9.169064 12.548986 30 6 0 1.100354 8.693407 11.295567 31 6 0 0.209376 8.751029 14.903709 32 1 0 5.387109 7.879735 0.500226 33 1 0 4.812941 5.058632 3.511170 34 1 0 1.162589 6.319540 3.176716 35 1 0 -0.287873 10.011852 1.614621 36 1 0 2.549557 8.921500 6.592725 37 1 0 1.620457 4.619414 9.951614 38 1 0 1.221025 5.359272 12.000108 39 1 0 0.600940 6.196380 14.218110 40 1 0 0.620242 10.232779 12.714067 41 1 0 1.242719 9.382992 10.471275 42 1 0 4.653366 8.595535 4.974133 43 1 0 4.975013 6.932528 5.528069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089589 0.000000 3 F 5.668011 5.441991 0.000000 4 O 2.793431 4.952387 4.244605 0.000000 5 H 2.801794 4.456081 4.580342 0.967078 0.000000 6 N 6.810353 5.705312 5.640100 4.204029 4.794710 7 N 6.492264 5.422924 3.637561 4.008902 4.664632 8 N 5.282172 5.490901 3.725222 2.861130 3.645674 9 N 2.604213 7.646308 4.747802 4.206347 4.261300 10 N 9.346922 14.626377 11.591758 11.720854 11.640675 11 C 7.243897 5.529229 4.883629 4.602721 5.194010 12 C 5.537000 5.655532 4.998486 3.044250 3.761827 13 C 4.246236 5.835506 2.995726 2.351643 3.204144 14 C 3.329386 4.913439 2.857978 1.408100 1.953898 15 C 4.543663 3.621257 2.365822 2.466284 2.532875 16 C 5.051851 2.348284 3.635280 2.791913 2.493314 17 C 6.338403 1.348792 4.094069 4.179131 3.824986 18 C 7.076417 2.374202 3.628390 5.068254 4.832798 19 C 6.738933 3.629622 2.370850 4.899400 4.859414 20 C 5.561936 4.071100 1.375056 3.771191 3.890687 21 C 2.809484 5.815091 2.875021 2.395552 2.693845 22 C 1.772463 6.665611 4.185154 2.866051 2.987152 23 C 1.683024 8.409993 6.603550 4.428532 4.370004 24 C 2.562588 8.547738 6.068234 4.898721 4.878452 25 C 3.992440 9.774613 7.074984 6.358555 6.314363 26 C 4.677101 10.846829 8.428730 7.300733 7.223188 27 C 6.056391 12.024340 9.445582 8.642174 8.556970 28 C 6.763568 12.235716 9.302492 9.136408 9.068384 29 C 6.318064 11.302969 8.099753 8.410646 8.370832 30 C 5.010610 10.046000 6.895937 7.027432 7.003661 31 C 8.187567 13.545094 10.547782 10.561274 10.485813 32 H 8.291692 5.824162 5.460090 5.620105 6.150500 33 H 4.969690 6.043888 5.590798 2.744184 3.456866 34 H 4.758977 2.556857 4.535584 2.447857 1.986706 35 H 8.070535 2.588931 4.541881 6.110715 5.812517 36 H 3.758767 6.099535 2.203552 3.376445 3.655547 37 H 2.415731 9.181359 7.671532 5.200166 5.097264 38 H 4.386445 10.879658 8.812596 7.141998 7.050389 39 H 6.740406 12.877621 10.470834 9.422692 9.321226 40 H 7.154216 11.662483 8.234213 9.044577 9.017308 41 H 4.968393 9.380546 5.957692 6.602929 6.610954 42 H 4.911490 6.233856 2.330745 3.303499 4.068048 43 H 3.880579 6.730212 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007675 6.935778 6.024823 0.000000 10 N 15.554757 14.363864 13.521811 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014112 15.524610 12 C 1.321034 2.207841 1.346899 6.787518 14.301512 13 C 3.595904 2.433411 1.441892 4.662658 12.099449 14 C 4.352333 3.394859 2.483965 3.781496 11.377411 15 C 4.510353 3.316380 2.958693 4.655162 12.075980 16 C 4.499795 3.863965 3.574005 5.584651 12.925254 17 C 5.218972 4.490663 4.566153 6.621983 13.711665 18 C 5.917867 4.711582 5.055304 6.866674 13.694333 19 C 5.901840 4.252473 4.626637 6.161524 12.930540 20 C 5.222019 3.514958 3.597879 5.056845 12.136710 21 C 5.776292 4.608858 3.770340 2.379110 9.932250 22 C 6.738011 5.838732 4.841623 1.342862 8.902523 23 C 8.440354 7.956860 6.791076 2.305574 7.773697 24 C 8.858978 8.014885 6.987424 1.337213 6.858080 25 C 10.281720 9.325369 8.352159 2.437193 5.387105 26 C 11.267718 10.484594 9.431088 3.716162 4.831591 27 C 12.588501 11.709337 10.700465 4.858431 3.508419 28 C 13.005010 11.900445 11.007390 5.060196 2.592690 29 C 12.168094 10.898849 10.104896 4.217128 3.509881 30 C 10.799335 9.576496 8.753919 2.832255 4.831356 31 C 14.409342 13.252990 12.390154 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966654 16.445878 33 H 2.151464 3.234414 2.133861 6.572151 13.985473 34 H 4.316490 4.223873 3.700481 5.788927 13.148779 35 H 6.750220 5.609114 6.064389 7.794353 14.370715 36 H 6.286600 4.767127 4.184227 2.555249 9.730787 37 H 9.152127 8.850778 7.633190 3.342231 7.710917 38 H 11.107375 10.538919 9.400764 4.075532 5.629970 39 H 13.379712 12.609956 11.553310 5.821202 3.491284 40 H 12.672730 11.249898 10.561332 4.855795 3.492933 41 H 10.215299 8.838128 8.121297 2.471664 5.649576 42 H 4.206875 2.499572 2.052584 4.768005 11.974259 43 H 3.976661 3.231294 2.076979 4.542160 11.801061 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198950 3.791060 2.563538 1.563796 0.000000 16 C 4.365914 3.996512 3.598219 2.565560 1.398677 17 C 4.873992 5.004509 4.741059 3.835807 2.398103 18 C 5.270298 5.757650 5.120946 4.365375 2.801596 19 C 5.105961 5.599886 4.452515 3.869121 2.433917 20 C 4.557795 4.674558 3.170794 2.590861 1.396230 21 C 5.681395 4.645619 2.492085 1.479092 2.432385 22 C 6.832786 5.511576 3.558630 2.568484 3.623124 23 C 8.806750 7.150855 5.608717 4.726772 5.850222 24 C 9.018009 7.588888 5.663277 4.791092 5.769581 25 C 10.383188 9.013988 6.984043 6.162054 7.047052 26 C 11.483531 9.973573 8.098733 7.293735 8.254265 27 C 12.751976 11.297875 9.336179 8.555078 9.452121 28 C 13.025014 11.745174 9.600061 8.841483 9.607160 29 C 12.072585 10.949557 8.686541 7.940475 8.598348 30 C 10.728840 9.580170 7.345167 6.566668 7.266923 31 C 14.399530 13.153269 10.973170 10.236596 10.961740 32 H 1.081832 3.133811 4.456764 5.287653 4.952567 33 H 3.149742 1.080257 2.848565 3.379700 4.186241 34 H 4.510345 3.770162 3.836833 2.794747 2.180994 35 H 6.058935 6.715660 6.196101 5.450860 3.887393 36 H 5.965136 5.257545 2.898517 2.195696 2.671531 37 H 9.627614 7.863170 6.518303 5.672257 6.813112 38 H 11.450040 9.802974 8.139286 7.338526 8.390997 39 H 13.614230 12.077100 10.213811 9.440720 10.382373 40 H 12.469278 11.495547 9.142874 8.436454 8.971731 41 H 10.032981 9.047057 6.716718 5.959260 6.533979 42 H 3.746991 3.333226 1.087780 2.178596 2.831368 43 H 4.105036 2.764497 1.092594 2.154980 3.495529 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806345 2.398041 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550484 4.681617 4.983577 4.278513 3.001583 22 C 4.499939 5.668794 6.090612 5.496091 4.297569 23 C 6.443799 7.636005 8.236339 7.802413 6.666599 24 C 6.554010 7.637336 8.006621 7.404623 6.311733 25 C 7.861144 8.855516 9.106036 8.442849 7.428733 26 C 8.979299 10.010552 10.355350 9.762097 8.738488 27 C 10.206617 11.175034 11.429629 10.791976 9.825516 28 C 10.447774 11.314711 11.399096 10.667054 9.783493 29 C 9.510897 10.313198 10.282520 9.478853 8.638443 30 C 8.184710 9.044039 9.080709 8.295755 7.386445 31 C 11.808086 12.627189 12.650852 11.898901 11.068184 32 H 5.022135 5.272507 5.522895 5.428708 5.117094 33 H 4.326485 5.477617 6.377167 6.269670 5.258945 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177758 3.378196 36 H 3.946948 4.857258 4.848336 3.905030 2.692917 37 H 7.302597 8.501475 9.180716 8.817298 7.695652 38 H 9.020693 10.120590 10.603199 10.099137 9.031838 39 H 11.085704 12.078603 12.394056 11.799305 10.821080 40 H 9.929230 10.633767 10.463109 9.594579 8.846523 41 H 7.523109 8.313503 8.235905 7.376963 6.508106 42 H 4.065658 5.020354 5.102611 4.185223 2.931017 43 H 4.462672 5.698480 6.162558 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024016 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334502 5.220158 4.265429 2.794416 29 C 6.476244 5.552764 4.974253 3.757488 2.422286 30 C 5.109652 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611447 7.815414 9.847621 10.014187 11.360380 33 H 4.654044 5.271170 6.595621 7.207310 8.651494 34 H 3.879037 4.603671 6.250470 6.590835 7.961134 35 H 6.020374 7.086615 9.181407 8.919330 9.958155 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835572 3.486787 1.081757 2.241121 2.944459 38 H 6.206899 4.845772 2.715189 2.748220 2.168154 39 H 8.157887 6.876987 5.059204 4.653513 3.405155 40 H 6.958289 6.195210 5.919934 4.625466 3.406385 41 H 4.481717 3.781778 4.074657 2.669610 2.150343 42 H 2.694568 3.884266 6.082658 5.894693 7.090488 43 H 2.764272 3.470885 5.186817 5.365379 6.680034 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492289 13.744737 13.969746 12.973689 11.643785 33 H 9.496656 10.848653 11.411916 10.726916 9.359045 34 H 8.963654 10.245830 10.627449 9.804468 8.459011 35 H 11.203635 12.232588 12.149296 11.016013 9.868444 36 H 6.254931 7.328237 7.317986 6.226439 4.926352 37 H 2.887013 4.220742 5.270104 5.310310 4.321358 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291639 9.443209 9.555956 8.539660 7.252172 43 H 7.685564 8.936898 9.298507 8.492751 7.167824 31 32 33 34 35 31 C 0.000000 32 H 15.330636 0.000000 33 H 12.830298 4.165823 0.000000 34 H 12.014288 5.238738 3.876444 0.000000 35 H 13.358023 6.163864 7.358641 4.263467 0.000000 36 H 8.635853 6.801141 5.435130 4.512537 5.832786 37 H 6.601866 10.683917 7.201679 6.999951 10.110665 38 H 4.578029 12.488245 9.222489 8.875684 11.479617 39 H 2.673873 14.626053 11.561746 11.056355 13.198323 40 H 2.675617 13.320576 11.359746 10.323209 11.138724 41 H 4.594959 10.902182 8.938100 7.912127 9.009911 42 H 10.879784 4.589836 3.830850 4.538324 6.140693 43 H 10.673371 5.132858 2.757832 4.520973 7.245362 36 37 38 39 40 36 H 0.000000 37 H 5.536542 0.000000 38 H 6.610163 2.214332 0.000000 39 H 8.328858 4.661462 2.450467 0.000000 40 H 6.550766 6.335727 4.962030 4.307555 0.000000 41 H 4.118732 4.806705 4.304431 4.960358 2.477848 42 H 2.674342 7.055734 8.462782 10.374449 8.879934 43 H 3.312451 6.014257 7.645577 9.756599 9.027416 41 42 43 41 H 0.000000 42 H 6.516991 0.000000 43 H 6.661086 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149181 0.0583584 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6047959894 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000009 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2427 2201. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2186 1850. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000441 -0.000000073 -0.000000200 2 9 -0.000001388 0.000001025 0.000000633 3 9 0.000000252 -0.000000087 -0.000000030 4 8 -0.000000952 0.000000021 -0.000000229 5 1 -0.000001046 0.000000182 0.000000026 6 7 -0.000001732 -0.000000573 -0.000000820 7 7 -0.000000902 -0.000000593 -0.000000630 8 7 -0.000001024 -0.000000543 -0.000000602 9 7 0.000000448 0.000000021 0.000000003 10 7 0.000002658 0.000000187 0.000000602 11 6 -0.000001392 -0.000000654 -0.000000751 12 6 -0.000001399 -0.000000566 -0.000000809 13 6 -0.000000513 -0.000000521 -0.000000565 14 6 -0.000000347 -0.000000261 -0.000000122 15 6 -0.000000595 0.000000316 0.000000019 16 6 -0.000001003 0.000000416 0.000000216 17 6 -0.000000953 0.000000647 0.000000460 18 6 -0.000000552 0.000000804 0.000000548 19 6 -0.000000179 0.000000427 0.000000324 20 6 -0.000000211 0.000000134 0.000000099 21 6 -0.000000025 -0.000000057 -0.000000143 22 6 0.000000045 -0.000000047 0.000000098 23 6 0.000000008 -0.000000010 0.000000036 24 6 0.000000541 -0.000000016 0.000000065 25 6 0.000000940 0.000000069 0.000000205 26 6 0.000000941 0.000000047 0.000000265 27 6 0.000001399 0.000000082 0.000000302 28 6 0.000001831 0.000000135 0.000000431 29 6 0.000001857 0.000000088 0.000000411 30 6 0.000001386 0.000000127 0.000000338 31 6 0.000002311 0.000000155 0.000000541 32 1 -0.000001497 -0.000000612 -0.000000762 33 1 -0.000001573 -0.000000613 -0.000000780 34 1 -0.000001275 0.000000490 0.000000181 35 1 -0.000000605 0.000000979 0.000000735 36 1 0.000000302 -0.000000089 -0.000000046 37 1 -0.000000145 -0.000000002 -0.000000013 38 1 0.000000595 0.000000001 0.000000110 39 1 0.000001381 0.000000084 0.000000307 40 1 0.000002179 0.000000162 0.000000511 41 1 0.000001384 0.000000079 0.000000317 42 1 -0.000000191 -0.000000618 -0.000000552 43 1 -0.000000524 -0.000000746 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002658 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000025 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 93 DE= 8.69D-11 DEPred=-2.64D-12 R=-3.29D+01 Trust test=-3.29D+01 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00318 0.00502 0.00645 0.00982 Eigenvalues --- 0.01138 0.01485 0.01533 0.01700 0.01788 Eigenvalues --- 0.01816 0.01837 0.01916 0.02053 0.02065 Eigenvalues --- 0.02082 0.02123 0.02132 0.02144 0.02171 Eigenvalues --- 0.02175 0.02185 0.02202 0.02221 0.02237 Eigenvalues --- 0.02319 0.02411 0.02414 0.02481 0.02505 Eigenvalues --- 0.02521 0.04117 0.04711 0.04878 0.05310 Eigenvalues --- 0.05486 0.06184 0.06662 0.07060 0.07357 Eigenvalues --- 0.07483 0.08463 0.09352 0.11493 0.12650 Eigenvalues --- 0.14564 0.15634 0.15825 0.15908 0.15991 Eigenvalues --- 0.15993 0.16004 0.16008 0.16042 0.16097 Eigenvalues --- 0.16191 0.16373 0.18682 0.20723 0.22010 Eigenvalues --- 0.22526 0.22990 0.23073 0.23480 0.23788 Eigenvalues --- 0.23915 0.24215 0.24244 0.24726 0.25006 Eigenvalues --- 0.25168 0.25288 0.25512 0.25804 0.26239 Eigenvalues --- 0.27475 0.28460 0.31654 0.33573 0.34343 Eigenvalues --- 0.34430 0.34758 0.34999 0.35235 0.35325 Eigenvalues --- 0.35358 0.35395 0.35442 0.35585 0.35788 Eigenvalues --- 0.35846 0.36024 0.36204 0.36731 0.39772 Eigenvalues --- 0.39971 0.40116 0.41211 0.41798 0.42393 Eigenvalues --- 0.42952 0.43760 0.44861 0.45553 0.45770 Eigenvalues --- 0.46512 0.46534 0.46861 0.47242 0.48660 Eigenvalues --- 0.49341 0.50479 0.51313 0.51629 0.52192 Eigenvalues --- 0.53365 0.54158 0.54262 0.55687 0.57218 Eigenvalues --- 0.59824 0.66212 1.26413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.15225770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.88577500D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18046 R3 2.54885 -0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 -0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 0.00000 0.00000 0.00000 2.04423 R35 2.78023 0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 -0.00000 0.00000 0.00000 0.00000 1.95679 A24 1.93388 0.00000 0.00000 0.00000 0.00000 1.93388 A25 1.93150 0.00000 0.00000 0.00000 0.00000 1.93151 A26 1.85190 -0.00000 0.00000 -0.00001 -0.00001 1.85189 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 0.00000 0.00000 0.00000 0.00000 2.13718 A32 2.07109 0.00000 0.00000 -0.00000 -0.00000 2.07109 A33 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A34 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 0.00000 0.00000 -0.00000 -0.00000 2.12882 A36 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A37 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 A38 2.14214 -0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 -0.00000 0.00000 -0.00000 -0.00000 2.07150 A40 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A44 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 A45 2.01183 0.00000 0.00000 -0.00000 -0.00000 2.01183 A46 1.96698 0.00000 0.00000 0.00000 0.00000 1.96698 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12421 -0.00000 0.00000 0.00000 0.00000 2.12421 A49 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A51 2.23415 -0.00000 0.00000 0.00000 0.00000 2.23415 A52 1.99519 0.00000 0.00000 -0.00000 -0.00000 1.99518 A53 2.10024 -0.00000 0.00000 -0.00000 -0.00000 2.10024 A54 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A56 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A57 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A58 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A59 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A60 2.06867 0.00000 0.00000 -0.00000 -0.00000 2.06866 A61 2.08931 -0.00000 0.00000 0.00000 0.00000 2.08931 A62 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A65 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A66 2.09358 -0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A68 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A69 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 0.00000 0.00000 -0.00000 -0.00000 2.07967 A72 2.09744 0.00000 0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00681 -0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 0.00000 0.00000 3.08056 D3 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D4 3.13672 -0.00000 0.00000 0.00000 0.00000 3.13672 D5 -2.88444 0.00000 0.00000 0.00000 0.00000 -2.88444 D6 -0.78186 0.00000 0.00000 0.00000 0.00000 -0.78185 D7 1.29855 -0.00000 0.00000 -0.00000 -0.00000 1.29855 D8 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D9 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D10 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D11 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D12 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D13 -3.11438 0.00000 0.00000 0.00000 0.00000 -3.11438 D14 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D15 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D16 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D18 3.11281 -0.00000 0.00000 -0.00000 -0.00000 3.11281 D19 -0.03058 0.00000 0.00000 0.00000 0.00000 -0.03058 D20 1.78150 -0.00000 0.00000 0.00000 0.00000 1.78150 D21 -0.33489 0.00000 0.00000 0.00000 0.00000 -0.33489 D22 -2.41204 -0.00000 0.00000 0.00000 0.00000 -2.41204 D23 -1.32248 -0.00000 0.00000 0.00000 0.00000 -1.32248 D24 2.84432 0.00000 0.00000 -0.00000 -0.00000 2.84432 D25 0.76717 -0.00000 0.00000 -0.00000 -0.00000 0.76717 D26 0.01008 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 -0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 -0.00000 -0.00000 -0.03856 D71 0.07739 0.00000 0.00000 0.00001 0.00001 0.07740 D72 -3.12301 0.00000 0.00000 0.00001 0.00001 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 0.00000 0.00000 0.00001 0.00001 0.01496 D75 0.00354 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13072 0.00000 0.00000 -0.00000 -0.00000 -3.13072 D78 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D79 -3.08416 -0.00000 0.00000 -0.00005 -0.00005 -3.08420 D80 0.05774 -0.00000 0.00000 -0.00004 -0.00004 0.05769 D81 0.06794 0.00000 0.00000 -0.00004 -0.00004 0.06790 D82 -3.07335 0.00000 0.00000 -0.00004 -0.00004 -3.07339 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00241 0.00000 0.00000 -0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 0.00000 -0.00001 -0.00001 -3.13427 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13598 0.00000 0.00000 0.00000 0.00000 3.13599 D94 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D95 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.165620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190285 5.354456 7.722093 2 9 0 -0.344016 7.429782 1.434620 3 9 0 2.934385 10.161149 4.812043 4 8 0 2.704704 5.928746 5.037166 5 1 0 1.758415 5.737543 4.980424 6 7 0 5.193129 6.071996 1.651742 7 7 0 4.919348 8.139134 2.531005 8 7 0 4.746132 7.191228 3.479996 9 7 0 1.870573 7.727010 8.747129 10 7 0 -0.083984 9.144916 15.957692 11 6 0 5.185166 7.417346 1.457161 12 6 0 4.908818 5.969101 2.937709 13 6 0 4.398259 7.547535 4.833171 14 6 0 2.893244 7.321125 5.129241 15 6 0 2.002716 8.103245 4.109090 16 6 0 1.188288 7.402121 3.213865 17 6 0 0.434962 8.117592 2.294473 18 6 0 0.419849 9.513680 2.277658 19 6 0 1.253691 10.206744 3.140480 20 6 0 2.035007 9.495761 4.012571 21 6 0 2.540034 7.843622 6.467132 22 6 0 2.190749 7.122120 7.591762 23 6 0 1.766273 5.502503 9.344088 24 6 0 1.638434 6.849373 9.728966 25 6 0 1.271642 7.319079 11.074097 26 6 0 1.088851 6.426556 12.139414 27 6 0 0.740172 6.891741 13.397814 28 6 0 0.569735 8.267101 13.607345 29 6 0 0.752319 9.169072 12.548986 30 6 0 1.100403 8.693412 11.295571 31 6 0 0.209341 8.751039 14.903692 32 1 0 5.387077 7.879756 0.500203 33 1 0 4.812956 5.058641 3.511145 34 1 0 1.162585 6.319528 3.176745 35 1 0 -0.287912 10.011834 1.614671 36 1 0 2.549587 8.921495 6.592728 37 1 0 1.620478 4.619411 9.951618 38 1 0 1.220927 5.359267 12.000088 39 1 0 0.600824 6.196381 14.218082 40 1 0 0.620316 10.232791 12.714072 41 1 0 1.242812 9.382999 10.471288 42 1 0 4.653382 8.595539 4.974120 43 1 0 4.975043 6.932532 5.528048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089569 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801788 4.456076 4.580344 0.967079 0.000000 6 N 6.810367 5.705322 5.640089 4.204031 4.794710 7 N 6.492273 5.422937 3.637548 4.008904 4.664632 8 N 5.282184 5.490909 3.725212 2.861131 3.645674 9 N 2.604213 7.646276 4.747803 4.206347 4.261294 10 N 9.346923 14.626310 11.591755 11.720854 11.640663 11 C 7.243907 5.529242 4.883616 4.602723 5.194010 12 C 5.537015 5.655540 4.998477 3.044252 3.761827 13 C 4.246247 5.835511 2.995722 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543656 3.621257 2.365822 2.466284 2.532874 16 C 5.051836 2.348283 3.635280 2.791913 2.493310 17 C 6.338386 1.348791 4.094069 4.179131 3.824982 18 C 7.076401 2.374202 3.628390 5.068254 4.832795 19 C 6.738923 3.629621 2.370850 4.899400 4.859413 20 C 5.561930 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815083 2.875023 2.395552 2.693845 22 C 1.772462 6.665590 4.185156 2.866052 2.987148 23 C 1.683024 8.409959 6.603552 4.428533 4.369996 24 C 2.562588 8.547700 6.068236 4.898722 4.878444 25 C 3.992441 9.774566 7.074984 6.358556 6.314354 26 C 4.677102 10.846760 8.428734 7.300735 7.223171 27 C 6.056392 12.024266 9.445585 8.642175 8.556953 28 C 6.763570 12.235656 9.302490 9.136409 9.068373 29 C 6.318065 11.302930 8.099748 8.410646 8.370828 30 C 5.010611 10.045968 6.895932 7.027432 7.003658 31 C 8.187569 13.545030 10.547780 10.561274 10.485802 32 H 8.291702 5.824178 5.460075 5.620107 6.150500 33 H 4.969708 6.043892 5.590792 2.744185 3.456865 34 H 4.758962 2.556856 4.535584 2.447858 1.986700 35 H 8.070517 2.588931 4.541881 6.110715 5.812514 36 H 3.758767 6.099527 2.203554 3.376445 3.655548 37 H 2.415730 9.181322 7.671534 5.200167 5.097255 38 H 4.386447 10.879577 8.812604 7.142001 7.050366 39 H 6.740407 12.877535 10.470838 9.422693 9.321205 40 H 7.154216 11.662454 8.234204 9.044576 9.017307 41 H 4.968393 9.380536 5.957683 6.602929 6.610959 42 H 4.911498 6.233863 2.330741 3.303499 4.068048 43 H 3.880596 6.730216 3.885989 2.530413 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007682 6.935782 6.024831 0.000000 10 N 15.554773 14.363873 13.521827 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014116 15.524621 12 C 1.321034 2.207841 1.346898 6.787528 14.301533 13 C 3.595904 2.433411 1.441892 4.662669 12.099467 14 C 4.352332 3.394859 2.483964 3.781496 11.377410 15 C 4.510352 3.316381 2.958693 4.655149 12.075958 16 C 4.499801 3.863973 3.574011 5.584629 12.925214 17 C 5.218977 4.490671 4.566159 6.621956 13.711610 18 C 5.917868 4.711586 5.055307 6.866647 13.694275 19 C 5.901835 4.252471 4.626635 6.161504 12.930498 20 C 5.222013 3.514953 3.597876 5.056833 12.136686 21 C 5.776293 4.608856 3.770340 2.379110 9.932249 22 C 6.738018 5.838735 4.841630 1.342862 8.902522 23 C 8.440370 7.956871 6.791091 2.305574 7.773699 24 C 8.858992 8.014894 6.987437 1.337213 6.858080 25 C 10.281735 9.325378 8.352173 2.437192 5.387105 26 C 11.267745 10.484615 9.431116 3.716163 4.831590 27 C 12.588528 11.709357 10.700492 4.858431 3.508419 28 C 13.005026 11.900454 11.007406 5.060195 2.592689 29 C 12.168098 10.898846 10.104899 4.217126 3.509881 30 C 10.799337 9.576492 8.753920 2.832252 4.831356 31 C 14.409358 13.252999 12.390170 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445884 33 H 2.151464 3.234414 2.133861 6.572165 13.985500 34 H 4.316502 4.223886 3.700490 5.788906 13.148740 35 H 6.750223 5.609120 6.064393 7.794321 14.370643 36 H 6.286597 4.767122 4.184224 2.555249 9.730784 37 H 9.152146 8.850790 7.633206 3.342231 7.710921 38 H 11.107414 10.538952 9.400804 4.075535 5.629970 39 H 13.379747 12.609984 11.553345 5.821203 3.491284 40 H 12.672726 11.249886 10.561327 4.855792 3.492933 41 H 10.215289 8.838111 8.121285 2.471660 5.649576 42 H 4.206875 2.499571 2.052584 4.768015 11.974276 43 H 3.976662 3.231294 2.076979 4.542181 11.801096 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198949 3.791059 2.563539 1.563796 0.000000 16 C 4.365922 3.996517 3.598223 2.565561 1.398677 17 C 4.874000 5.004513 4.741063 3.835808 2.398103 18 C 5.270301 5.757651 5.120949 4.365376 2.801596 19 C 5.105957 5.599882 4.452516 3.869121 2.433917 20 C 4.557788 4.674553 3.170793 2.590862 1.396230 21 C 5.681394 4.645621 2.492087 1.479092 2.432380 22 C 6.832790 5.511584 3.558638 2.568484 3.623115 23 C 8.806762 7.150873 5.608733 4.726773 5.850210 24 C 9.018019 7.588904 5.663292 4.791093 5.769567 25 C 10.383198 9.014006 6.984060 6.162054 7.047035 26 C 11.483553 9.973605 8.098763 7.293738 8.254244 27 C 12.751997 11.297906 9.336208 8.555080 9.452098 28 C 13.025024 11.745194 9.600078 8.841482 9.607139 29 C 12.072583 10.949564 8.686545 7.940471 8.598332 30 C 10.728838 9.580176 7.345169 6.566664 7.266909 31 C 14.399541 13.153289 10.973188 10.236595 10.961718 32 H 1.081832 3.133811 4.456764 5.287652 4.952567 33 H 3.149742 1.080257 2.848565 3.379699 4.186240 34 H 4.510358 3.770171 3.836839 2.794749 2.180994 35 H 6.058941 6.715662 6.196105 5.450860 3.887393 36 H 5.965131 5.257543 2.898516 2.195695 2.671527 37 H 9.627629 7.863190 6.518319 5.672257 6.813100 38 H 11.450074 9.803017 8.139328 7.338533 8.390974 39 H 13.614259 12.077139 10.213847 9.440723 10.382347 40 H 12.469268 11.495546 9.142869 8.436448 8.971717 41 H 10.032967 9.047049 6.716705 5.959254 6.533971 42 H 3.746991 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550477 4.681609 4.983570 4.278508 3.001580 22 C 4.499924 5.668776 6.090595 5.496079 4.297562 23 C 6.443776 7.635977 8.236312 7.802395 6.666588 24 C 6.553985 7.637304 8.006590 7.404601 6.311721 25 C 7.861113 8.855476 9.105997 8.442820 7.428717 26 C 8.979257 10.010496 10.355295 9.762059 8.738468 27 C 10.206573 11.174974 11.429569 10.791934 9.825493 28 C 10.447738 11.314662 11.399045 10.667017 9.783471 29 C 9.510872 10.313164 10.282484 9.478824 8.638426 30 C 8.184689 9.044011 9.080680 8.295732 7.386430 31 C 11.808047 12.627136 12.650798 11.898861 11.068161 32 H 5.022143 5.272515 5.522898 5.428703 5.117087 33 H 4.326487 5.477619 6.377166 6.269667 5.258941 34 H 1.083534 2.130932 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946942 4.857252 4.848329 3.905026 2.692914 37 H 7.302573 8.501445 9.180688 8.817279 7.695641 38 H 9.020645 10.120526 10.603137 10.099097 9.031818 39 H 11.085653 12.078534 12.393988 11.799258 10.821055 40 H 9.929211 10.633741 10.463080 9.594556 8.846507 41 H 7.523100 8.313493 8.235892 7.376951 6.508096 42 H 4.065664 5.020359 5.102616 4.185225 2.931018 43 H 4.462675 5.698483 6.162560 5.501763 4.184570 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024019 4.730658 3.021031 2.508202 1.401752 27 C 7.223569 5.988947 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220160 4.265430 2.794416 29 C 6.476241 5.552762 4.974255 3.757488 2.422286 30 C 5.109649 4.168455 3.799155 2.478752 1.402557 31 C 8.799494 7.748785 6.624668 5.695299 4.224309 32 H 6.611445 7.815417 9.847632 10.014194 11.360388 33 H 4.654048 5.271182 6.595644 7.207331 8.651517 34 H 3.879030 4.603657 6.250447 6.590810 7.961104 35 H 6.020365 7.086595 9.181374 8.919292 9.958107 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241121 2.944461 38 H 6.206905 4.845776 2.715190 2.748221 2.168154 39 H 8.157890 6.876988 5.059205 4.653514 3.405155 40 H 6.958283 6.195207 5.919936 4.625466 3.406385 41 H 4.481710 3.781775 4.074658 2.669610 2.150343 42 H 2.694569 3.884272 6.082671 5.894706 7.090503 43 H 2.764277 3.470900 5.186843 5.365406 6.680064 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492309 13.744755 13.969753 12.973685 11.643779 33 H 9.496694 10.848690 11.411941 10.726929 9.359055 34 H 8.963612 10.245786 10.627414 9.804444 8.458992 35 H 11.203567 12.232515 12.149234 11.015969 9.868409 36 H 6.254934 7.328239 7.317984 6.226434 4.926347 37 H 2.887015 4.220745 5.270109 5.310314 4.321362 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159131 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291671 9.443239 9.555972 8.539662 7.252171 43 H 7.685614 8.936946 9.298540 8.492766 7.167835 31 32 33 34 35 31 C 0.000000 32 H 15.330642 0.000000 33 H 12.830324 4.165822 0.000000 34 H 12.014251 5.238752 3.876450 0.000000 35 H 13.357955 6.163870 7.358641 4.263466 0.000000 36 H 8.635852 6.801135 5.435130 4.512532 5.832778 37 H 6.601870 10.683930 7.201704 6.999926 10.110631 38 H 4.578028 12.488276 9.222538 8.875635 11.479541 39 H 2.673873 14.626078 11.561791 11.056304 13.198238 40 H 2.675617 13.320562 11.359751 10.323192 11.138690 41 H 4.594959 10.902165 8.938098 7.912120 9.009895 42 H 10.879801 4.589836 3.830850 4.538331 6.140699 43 H 10.673405 5.132858 2.757833 4.520977 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610170 2.214330 0.000000 39 H 8.328862 4.661463 2.450466 0.000000 40 H 6.550758 6.335732 4.962030 4.307555 0.000000 41 H 4.118722 4.806709 4.304431 4.960357 2.477848 42 H 2.674339 7.055748 8.462826 10.374488 8.879925 43 H 3.312454 6.014283 7.645642 9.756658 9.027419 41 42 43 41 H 0.000000 42 H 6.516972 0.000000 43 H 6.661077 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149173 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6052443917 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000050 -0.000027 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1791 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2852 1376. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000431 -0.000000047 -0.000000108 2 9 -0.000001389 0.000000997 0.000000612 3 9 0.000000238 -0.000000105 -0.000000045 4 8 -0.000000939 -0.000000095 -0.000000223 5 1 -0.000000970 0.000000224 0.000000006 6 7 -0.000001703 -0.000000652 -0.000000785 7 7 -0.000000947 -0.000000573 -0.000000632 8 7 -0.000000910 -0.000000576 -0.000000675 9 7 0.000000559 -0.000000035 0.000000078 10 7 0.000002667 0.000000200 0.000000650 11 6 -0.000001383 -0.000000565 -0.000000742 12 6 -0.000001484 -0.000000604 -0.000000767 13 6 -0.000000503 -0.000000538 -0.000000580 14 6 -0.000000515 -0.000000079 -0.000000180 15 6 -0.000000574 0.000000206 0.000000023 16 6 -0.000000941 0.000000488 0.000000248 17 6 -0.000000987 0.000000719 0.000000439 18 6 -0.000000600 0.000000740 0.000000522 19 6 -0.000000145 0.000000464 0.000000367 20 6 -0.000000189 0.000000132 0.000000120 21 6 -0.000000071 -0.000000107 -0.000000021 22 6 0.000000000 0.000000022 -0.000000101 23 6 -0.000000033 -0.000000023 0.000000025 24 6 0.000000433 0.000000018 0.000000055 25 6 0.000000939 0.000000029 0.000000233 26 6 0.000000952 0.000000026 0.000000220 27 6 0.000001388 0.000000086 0.000000323 28 6 0.000001828 0.000000140 0.000000433 29 6 0.000001826 0.000000129 0.000000430 30 6 0.000001383 0.000000113 0.000000324 31 6 0.000002312 0.000000145 0.000000492 32 1 -0.000001483 -0.000000602 -0.000000779 33 1 -0.000001558 -0.000000584 -0.000000781 34 1 -0.000001274 0.000000480 0.000000184 35 1 -0.000000588 0.000000966 0.000000716 36 1 0.000000319 -0.000000114 -0.000000033 37 1 -0.000000085 0.000000005 -0.000000003 38 1 0.000000617 0.000000026 0.000000114 39 1 0.000001398 0.000000085 0.000000310 40 1 0.000002186 0.000000145 0.000000506 41 1 0.000001393 0.000000083 0.000000311 42 1 -0.000000191 -0.000000639 -0.000000561 43 1 -0.000000544 -0.000000731 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000755 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 0.000000016 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 94 DE= -1.06D-10 DEPred=-4.17D-12 R= 2.53D+01 Trust test= 2.53D+01 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00042 0.00324 0.00503 0.00618 0.00981 Eigenvalues --- 0.01129 0.01483 0.01528 0.01701 0.01787 Eigenvalues --- 0.01798 0.01831 0.01901 0.02052 0.02065 Eigenvalues --- 0.02079 0.02122 0.02131 0.02139 0.02171 Eigenvalues --- 0.02175 0.02183 0.02201 0.02217 0.02233 Eigenvalues --- 0.02319 0.02411 0.02420 0.02471 0.02503 Eigenvalues --- 0.02518 0.04124 0.04721 0.04887 0.05324 Eigenvalues --- 0.05485 0.06248 0.06656 0.07108 0.07347 Eigenvalues --- 0.07491 0.08462 0.09342 0.11414 0.12679 Eigenvalues --- 0.14737 0.15648 0.15803 0.15901 0.15989 Eigenvalues --- 0.15997 0.16006 0.16009 0.16043 0.16099 Eigenvalues --- 0.16192 0.16342 0.18648 0.20873 0.22010 Eigenvalues --- 0.22531 0.22960 0.23069 0.23514 0.23793 Eigenvalues --- 0.23922 0.24229 0.24285 0.24727 0.25020 Eigenvalues --- 0.25170 0.25295 0.25514 0.25808 0.26310 Eigenvalues --- 0.27466 0.28453 0.31662 0.33468 0.34356 Eigenvalues --- 0.34376 0.34755 0.34998 0.35232 0.35323 Eigenvalues --- 0.35356 0.35395 0.35442 0.35590 0.35789 Eigenvalues --- 0.35852 0.36010 0.36300 0.36733 0.39891 Eigenvalues --- 0.39978 0.40733 0.41239 0.41807 0.42394 Eigenvalues --- 0.42949 0.43798 0.44883 0.45560 0.45790 Eigenvalues --- 0.46527 0.46573 0.46852 0.47232 0.48689 Eigenvalues --- 0.49328 0.50491 0.51456 0.51914 0.52209 Eigenvalues --- 0.53362 0.54155 0.54264 0.55678 0.57205 Eigenvalues --- 0.59787 0.66185 1.26454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-4.80151430D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.22911817D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18046 0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 -0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 -0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 -0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 -0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04423 0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 -0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55400 0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 -0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A23 1.95679 0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93388 -0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A26 1.85189 0.00000 0.00000 0.00000 0.00000 1.85190 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A29 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 -0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 -0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 0.00000 0.00000 0.00000 0.00000 2.14214 A39 2.07150 -0.00000 0.00000 0.00000 0.00000 2.07150 A40 2.04603 -0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 A45 2.01183 -0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 -0.00000 0.00000 -0.00000 -0.00000 1.96698 A47 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A49 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A51 2.23415 0.00000 0.00000 -0.00000 -0.00000 2.23415 A52 1.99518 0.00000 0.00000 0.00000 0.00000 1.99519 A53 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A54 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 A55 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A56 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A58 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A59 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A60 2.06866 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.09503 0.00000 0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 -0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A72 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A73 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08056 -0.00000 0.00000 -0.00000 -0.00000 3.08055 D3 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D4 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D5 -2.88444 -0.00000 0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78185 -0.00000 0.00000 -0.00001 -0.00001 -0.78186 D7 1.29855 0.00000 0.00000 -0.00000 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0.01008 -0.00000 0.00000 0.00000 0.00000 0.01008 D27 -3.07963 0.00000 0.00000 0.00001 0.00001 -3.07963 D28 -0.00882 0.00000 0.00000 -0.00000 -0.00000 -0.00883 D29 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 1.14124 -0.00000 0.00000 -0.00000 -0.00000 1.14124 D31 -0.97579 -0.00000 0.00000 -0.00000 -0.00000 -0.97580 D32 -3.02513 -0.00000 0.00000 -0.00001 -0.00001 -3.02514 D33 -3.05035 0.00000 0.00000 -0.00000 -0.00000 -3.05036 D34 1.11580 -0.00000 0.00000 -0.00000 -0.00000 1.11579 D35 -0.93354 -0.00000 0.00000 -0.00001 -0.00001 -0.93355 D36 -0.96168 -0.00000 0.00000 -0.00000 -0.00000 -0.96168 D37 -3.07872 -0.00000 0.00000 -0.00000 -0.00000 -3.07872 D38 1.15513 -0.00000 0.00000 -0.00001 -0.00001 1.15513 D39 -0.04201 0.00000 0.00000 -0.00000 -0.00000 -0.04201 D40 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D41 2.00260 -0.00000 0.00000 -0.00000 -0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 -0.00000 0.00000 -0.00001 -0.00001 -2.18309 D44 1.01229 -0.00000 0.00000 -0.00000 -0.00000 1.01229 D45 0.11202 0.00000 0.00000 0.00001 0.00001 0.11203 D46 -3.02588 -0.00000 0.00000 0.00000 0.00000 -3.02588 D47 -1.93161 0.00000 0.00000 0.00001 0.00001 -1.93160 D48 1.21367 0.00000 0.00000 0.00001 0.00001 1.21368 D49 2.25253 0.00000 0.00000 0.00001 0.00001 2.25254 D50 -0.88537 0.00000 0.00000 0.00001 0.00001 -0.88536 D51 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D52 -0.02702 0.00000 0.00000 0.00000 0.00000 -0.02701 D53 -0.02153 0.00000 0.00000 -0.00000 -0.00000 -0.02153 D54 3.06296 -0.00000 0.00000 -0.00000 -0.00000 3.06296 D55 0.05263 -0.00000 0.00000 -0.00000 -0.00000 0.05263 D56 -3.12650 -0.00000 0.00000 -0.00000 -0.00000 -3.12650 D57 -3.03616 -0.00000 0.00000 -0.00000 -0.00000 -3.03616 D58 0.06789 -0.00000 0.00000 -0.00000 -0.00000 0.06789 D59 3.13898 -0.00000 0.00000 0.00000 0.00000 3.13898 D60 -0.05195 0.00000 0.00000 0.00000 0.00000 -0.05195 D61 0.05231 0.00000 0.00000 0.00000 0.00000 0.05231 D62 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 -0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 0.00000 0.00000 -0.03856 D71 0.07740 0.00000 0.00000 -0.00001 -0.00001 0.07740 D72 -3.12300 -0.00000 0.00000 -0.00001 -0.00001 -3.12301 D73 -3.06783 0.00000 0.00000 -0.00000 -0.00000 -3.06783 D74 0.01496 -0.00000 0.00000 -0.00001 -0.00001 0.01495 D75 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D77 -3.13072 -0.00000 0.00000 0.00001 0.00001 -3.13072 D78 0.00092 0.00000 0.00000 0.00001 0.00001 0.00092 D79 -3.08420 0.00000 0.00000 0.00007 0.00007 -3.08413 D80 0.05769 0.00000 0.00000 0.00007 0.00007 0.05776 D81 0.06790 0.00000 0.00000 0.00007 0.00007 0.06797 D82 -3.07339 0.00000 0.00000 0.00007 0.00007 -3.07332 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 0.00001 0.00001 -3.13426 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13599 -0.00000 0.00000 -0.00001 -0.00001 3.13598 D94 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-5.256593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190249 5.354460 7.722085 2 9 0 -0.343990 7.429813 1.434576 3 9 0 2.934385 10.161152 4.812048 4 8 0 2.704672 5.928750 5.037161 5 1 0 1.758381 5.737555 4.980413 6 7 0 5.193135 6.071971 1.651766 7 7 0 4.919359 8.139114 2.531020 8 7 0 4.746126 7.191212 3.480012 9 7 0 1.870555 7.727014 8.747128 10 7 0 -0.083945 9.144902 15.957711 11 6 0 5.185183 7.417321 1.457181 12 6 0 4.908809 5.969083 2.937730 13 6 0 4.398243 7.547526 4.833182 14 6 0 2.893223 7.321128 5.129239 15 6 0 2.002712 8.103256 4.109079 16 6 0 1.188292 7.402139 3.213841 17 6 0 0.434982 8.117616 2.294441 18 6 0 0.419881 9.513704 2.277626 19 6 0 1.253716 10.206762 3.140461 20 6 0 2.035014 9.495772 4.012562 21 6 0 2.540009 7.843626 6.467128 22 6 0 2.190722 7.122124 7.591758 23 6 0 1.766248 5.502505 9.344083 24 6 0 1.638420 6.849376 9.728965 25 6 0 1.271639 7.319079 11.074100 26 6 0 1.088934 6.426559 12.139434 27 6 0 0.740265 6.891740 13.397838 28 6 0 0.569753 8.267094 13.607355 29 6 0 0.752253 9.169062 12.548979 30 6 0 1.100327 8.693406 11.295560 31 6 0 0.209371 8.751028 14.903707 32 1 0 5.387108 7.879727 0.500224 33 1 0 4.812935 5.058625 3.511167 34 1 0 1.162583 6.319546 3.176719 35 1 0 -0.287866 10.011865 1.614628 36 1 0 2.549566 8.921499 6.592726 37 1 0 1.620446 4.619415 9.951612 38 1 0 1.221074 5.359277 12.000118 39 1 0 0.600985 6.196384 14.218120 40 1 0 0.620191 10.232774 12.714055 41 1 0 1.242672 9.382989 10.471263 42 1 0 4.653371 8.595528 4.974131 43 1 0 4.975014 6.932521 5.528067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089586 0.000000 3 F 5.668011 5.441992 0.000000 4 O 2.793432 4.952387 4.244605 0.000000 5 H 2.801792 4.456082 4.580343 0.967079 0.000000 6 N 6.810354 5.705318 5.640101 4.204029 4.794712 7 N 6.492265 5.422927 3.637561 4.008901 4.664632 8 N 5.282173 5.490903 3.725221 2.861129 3.645674 9 N 2.604214 7.646303 4.747802 4.206347 4.261299 10 N 9.346921 14.626366 11.591759 11.720854 11.640672 11 C 7.243898 5.529234 4.883629 4.602721 5.194011 12 C 5.537001 5.655537 4.998486 3.044250 3.761828 13 C 4.246238 5.835507 2.995725 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543663 3.621257 2.365822 2.466284 2.532876 16 C 5.051849 2.348284 3.635280 2.791913 2.493315 17 C 6.338401 1.348792 4.094069 4.179131 3.824987 18 C 7.076416 2.374202 3.628390 5.068254 4.832799 19 C 6.738932 3.629621 2.370850 4.899400 4.859415 20 C 5.561936 4.071100 1.375056 3.771191 3.890688 21 C 2.809484 5.815090 2.875022 2.395552 2.693844 22 C 1.772463 6.665607 4.185154 2.866051 2.987151 23 C 1.683024 8.409989 6.603550 4.428533 4.370002 24 C 2.562588 8.547733 6.068234 4.898721 4.878450 25 C 3.992440 9.774607 7.074984 6.358555 6.314361 26 C 4.677100 10.846832 8.428729 7.300733 7.223189 27 C 6.056390 12.024341 9.445582 8.642174 8.556971 28 C 6.763568 12.235707 9.302493 9.136408 9.068381 29 C 6.318064 11.302951 8.099756 8.410646 8.370826 30 C 5.010610 10.045981 6.895940 7.027432 7.003654 31 C 8.187567 13.545084 10.547784 10.561274 10.485810 32 H 8.291693 5.824167 5.460090 5.620105 6.150501 33 H 4.969691 6.043892 5.590799 2.744185 3.456867 34 H 4.758975 2.556857 4.535584 2.447857 1.986706 35 H 8.070534 2.588931 4.541881 6.110715 5.812518 36 H 3.758767 6.099533 2.203552 3.376445 3.655546 37 H 2.415731 9.181354 7.671533 5.200167 5.097262 38 H 4.386444 10.879670 8.812593 7.141998 7.050394 39 H 6.740405 12.877628 10.470833 9.422692 9.321229 40 H 7.154215 11.662456 8.234218 9.044577 9.017299 41 H 4.968393 9.380517 5.957697 6.602929 6.610944 42 H 4.911491 6.233856 2.330743 3.303499 4.068048 43 H 3.880581 6.730213 3.885989 2.530415 3.474852 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007675 6.935779 6.024824 0.000000 10 N 15.554759 14.363868 13.521814 7.604143 0.000000 11 C 1.359372 1.320901 2.082244 8.014112 15.524613 12 C 1.321034 2.207841 1.346899 6.787519 14.301515 13 C 3.595904 2.433411 1.441892 4.662659 12.099453 14 C 4.352334 3.394859 2.483964 3.781496 11.377411 15 C 4.510355 3.316381 2.958694 4.655161 12.075978 16 C 4.499799 3.863967 3.574007 5.584648 12.925248 17 C 5.218976 4.490664 4.566155 6.621979 13.711657 18 C 5.917870 4.711582 5.055305 6.866671 13.694327 19 C 5.901841 4.252472 4.626637 6.161522 12.930536 20 C 5.222020 3.514958 3.597880 5.056844 12.136708 21 C 5.776293 4.608858 3.770340 2.379110 9.932251 22 C 6.738012 5.838732 4.841623 1.342862 8.902523 23 C 8.440355 7.956862 6.791078 2.305574 7.773695 24 C 8.858979 8.014886 6.987425 1.337213 6.858079 25 C 10.281721 9.325370 8.352160 2.437193 5.387104 26 C 11.267714 10.484590 9.431084 3.716161 4.831590 27 C 12.588499 11.709335 10.700462 4.858430 3.508419 28 C 13.005012 11.900448 11.007393 5.060196 2.592689 29 C 12.168100 10.898857 10.104904 4.217129 3.509881 30 C 10.799341 9.576503 8.753927 2.832256 4.831355 31 C 14.409344 13.252993 12.390157 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445881 33 H 2.151464 3.234414 2.133861 6.572152 13.985476 34 H 4.316495 4.223875 3.700483 5.788924 13.148772 35 H 6.750223 5.609114 6.064390 7.794349 14.370708 36 H 6.286600 4.767127 4.184227 2.555249 9.730788 37 H 9.152130 8.850780 7.633193 3.342231 7.710914 38 H 11.107367 10.538910 9.400755 4.075531 5.629971 39 H 13.379708 12.609951 11.553304 5.821202 3.491284 40 H 12.672740 11.249909 10.561344 4.855796 3.492933 41 H 10.215309 8.838140 8.121310 2.471666 5.649576 42 H 4.206875 2.499572 2.052584 4.768007 11.974264 43 H 3.976661 3.231293 2.076978 4.542163 11.801067 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198951 3.791062 2.563538 1.563796 0.000000 16 C 4.365917 3.996515 3.598220 2.565561 1.398677 17 C 4.873995 5.004512 4.741059 3.835807 2.398102 18 C 5.270300 5.757652 5.120946 4.365376 2.801596 19 C 5.105962 5.599886 4.452514 3.869121 2.433917 20 C 4.557795 4.674559 3.170793 2.590862 1.396230 21 C 5.681396 4.645619 2.492085 1.479092 2.432384 22 C 6.832787 5.511576 3.558631 2.568484 3.623123 23 C 8.806751 7.150856 5.608719 4.726772 5.850221 24 C 9.018010 7.588889 5.663279 4.791092 5.769579 25 C 10.383189 9.013990 6.984046 6.162054 7.047051 26 C 11.483528 9.973570 8.098729 7.293734 8.254266 27 C 12.751974 11.297873 9.336177 8.555077 9.452121 28 C 13.025016 11.745176 9.600064 8.841483 9.607157 29 C 12.072591 10.949563 8.686550 7.940476 8.598343 30 C 10.728847 9.580178 7.345177 6.566669 7.266918 31 C 14.399533 13.153271 10.973174 10.236597 10.961737 32 H 1.081832 3.133811 4.456764 5.287653 4.952569 33 H 3.149742 1.080257 2.848565 3.379700 4.186243 34 H 4.510348 3.770166 3.836835 2.794747 2.180994 35 H 6.058937 6.715662 6.196101 5.450860 3.887393 36 H 5.965136 5.257545 2.898516 2.195696 2.671530 37 H 9.627616 7.863172 6.518306 5.672257 6.813111 38 H 11.450032 9.802965 8.139276 7.338523 8.391000 39 H 13.614225 12.077094 10.213805 9.440718 10.382375 40 H 12.469288 11.495557 9.142887 8.436456 8.971724 41 H 10.032992 9.047068 6.716734 5.959263 6.533970 42 H 3.746991 3.333226 1.087780 2.178595 2.831367 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806345 2.398041 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550483 4.681616 4.983576 4.278513 3.001583 22 C 4.499937 5.668791 6.090610 5.496090 4.297568 23 C 6.443796 7.636002 8.236336 7.802412 6.666598 24 C 6.554006 7.637332 8.006618 7.404621 6.311732 25 C 7.861140 8.855511 9.106032 8.442846 7.428732 26 C 8.979301 10.010555 10.355354 9.762100 8.738489 27 C 10.206617 11.175035 11.429631 10.791978 9.825516 28 C 10.447769 11.314704 11.399091 10.667052 9.783491 29 C 9.510886 10.313183 10.282507 9.478845 8.638440 30 C 8.184699 9.044024 9.080696 8.295747 7.386440 31 C 11.808080 12.627181 12.650847 11.898898 11.068183 32 H 5.022138 5.272510 5.522897 5.428709 5.117095 33 H 4.326488 5.477620 6.377169 6.269671 5.258946 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946946 4.857257 4.848335 3.905030 2.692917 37 H 7.302594 8.501471 9.180713 8.817296 7.695651 38 H 9.020700 10.120600 10.603209 10.099143 9.031841 39 H 11.085708 12.078609 12.394063 11.799310 10.821082 40 H 9.929215 10.633746 10.463089 9.594568 8.846518 41 H 7.523091 8.313480 8.235883 7.376949 6.508099 42 H 4.065659 5.020354 5.102610 4.185221 2.931016 43 H 4.462673 5.698481 6.162558 5.501761 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730656 3.021029 2.508201 1.401752 27 C 7.223566 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334502 5.220157 4.265429 2.794416 29 C 6.476246 5.552764 4.974252 3.757488 2.422286 30 C 5.109654 4.168458 3.799152 2.478752 1.402557 31 C 8.799495 7.748786 6.624665 5.695298 4.224309 32 H 6.611447 7.815414 9.847622 10.014188 11.360382 33 H 4.654045 5.271171 6.595623 7.207312 8.651496 34 H 3.879035 4.603669 6.250467 6.590832 7.961129 35 H 6.020373 7.086613 9.181404 8.919326 9.958151 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241120 2.944457 38 H 6.206896 4.845770 2.715189 2.748220 2.168154 39 H 8.157885 6.876986 5.059203 4.653513 3.405155 40 H 6.958292 6.195211 5.919932 4.625466 3.406385 41 H 4.481720 3.781780 4.074656 2.669610 2.150343 42 H 2.694568 3.884267 6.082660 5.894694 7.090490 43 H 2.764273 3.470887 5.186821 5.365382 6.680037 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492287 13.744735 13.969748 12.973696 11.643791 33 H 9.496653 10.848650 11.411918 10.726923 9.359053 34 H 8.963656 10.245830 10.627444 9.804456 8.458999 35 H 11.203640 12.232591 12.149290 11.015998 9.868428 36 H 6.254930 7.328237 7.317987 6.226442 4.926355 37 H 2.887012 4.220741 5.270102 5.310307 4.321356 38 H 1.084418 2.129142 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291635 9.443206 9.555960 8.539671 7.252184 43 H 7.685558 8.936894 9.298512 8.492764 7.167838 31 32 33 34 35 31 C 0.000000 32 H 15.330638 0.000000 33 H 12.830300 4.165822 0.000000 34 H 12.014282 5.238741 3.876448 0.000000 35 H 13.358016 6.163866 7.358643 4.263467 0.000000 36 H 8.635855 6.801141 5.435130 4.512536 5.832785 37 H 6.601863 10.683919 7.201682 6.999947 10.110662 38 H 4.578029 12.488238 9.222480 8.875692 11.479629 39 H 2.673873 14.626049 11.561741 11.056359 13.198332 40 H 2.675617 13.320586 11.359756 10.323193 11.138701 41 H 4.594959 10.902192 8.938112 7.912109 9.009885 42 H 10.879789 4.589836 3.830850 4.538325 6.140692 43 H 10.673376 5.132858 2.757832 4.520974 7.245362 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610160 2.214332 0.000000 39 H 8.328857 4.661461 2.450467 0.000000 40 H 6.550771 6.335724 4.962030 4.307555 0.000000 41 H 4.118738 4.806702 4.304431 4.960358 2.477848 42 H 2.674341 7.055737 8.462770 10.374442 8.879951 43 H 3.312451 6.014262 7.645562 9.756590 9.027435 41 42 43 41 H 0.000000 42 H 6.517010 0.000000 43 H 6.661109 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149179 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6047880845 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000070 0.000039 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2908 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2489 1738. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 6 cycles NFock= 6 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 -0.000000456 -0.000000081 -0.000000089 2 9 -0.000001371 0.000001004 0.000000608 3 9 0.000000221 -0.000000121 -0.000000057 4 8 -0.000000949 -0.000000090 -0.000000214 5 1 -0.000001013 0.000000222 0.000000008 6 7 -0.000001755 -0.000000613 -0.000000829 7 7 -0.000000861 -0.000000556 -0.000000695 8 7 -0.000001023 -0.000000604 -0.000000654 9 7 0.000000435 -0.000000038 0.000000067 10 7 0.000002670 0.000000196 0.000000634 11 6 -0.000001404 -0.000000565 -0.000000744 12 6 -0.000001374 -0.000000599 -0.000000755 13 6 -0.000000577 -0.000000566 -0.000000499 14 6 -0.000000483 -0.000000076 -0.000000242 15 6 -0.000000491 0.000000088 0.000000158 16 6 -0.000000980 0.000000491 0.000000199 17 6 -0.000001001 0.000000723 0.000000422 18 6 -0.000000564 0.000000715 0.000000538 19 6 -0.000000176 0.000000477 0.000000370 20 6 -0.000000146 0.000000251 0.000000091 21 6 -0.000000025 -0.000000094 -0.000000162 22 6 0.000000029 -0.000000033 0.000000087 23 6 0.000000021 0.000000061 -0.000000066 24 6 0.000000511 -0.000000033 0.000000163 25 6 0.000000949 0.000000053 0.000000164 26 6 0.000000952 0.000000062 0.000000143 27 6 0.000001388 0.000000072 0.000000322 28 6 0.000001852 0.000000112 0.000000407 29 6 0.000001847 0.000000146 0.000000424 30 6 0.000001413 0.000000030 0.000000300 31 6 0.000002275 0.000000172 0.000000578 32 1 -0.000001492 -0.000000614 -0.000000779 33 1 -0.000001570 -0.000000583 -0.000000769 34 1 -0.000001293 0.000000465 0.000000194 35 1 -0.000000620 0.000000969 0.000000728 36 1 0.000000303 -0.000000062 -0.000000022 37 1 -0.000000126 0.000000021 -0.000000049 38 1 0.000000597 0.000000024 0.000000136 39 1 0.000001385 0.000000081 0.000000320 40 1 0.000002190 0.000000154 0.000000518 41 1 0.000001391 0.000000092 0.000000321 42 1 -0.000000167 -0.000000607 -0.000000561 43 1 -0.000000510 -0.000000747 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002670 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000019 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 95 DE= 9.55D-11 DEPred=-5.26D-12 R=-1.82D+01 Trust test=-1.82D+01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00328 0.00503 0.00641 0.00982 Eigenvalues --- 0.01133 0.01484 0.01529 0.01702 0.01787 Eigenvalues --- 0.01813 0.01835 0.01901 0.02053 0.02065 Eigenvalues --- 0.02082 0.02122 0.02131 0.02138 0.02171 Eigenvalues --- 0.02175 0.02183 0.02202 0.02217 0.02236 Eigenvalues --- 0.02318 0.02412 0.02419 0.02473 0.02505 Eigenvalues --- 0.02520 0.04118 0.04729 0.04888 0.05350 Eigenvalues --- 0.05491 0.06288 0.06659 0.07146 0.07361 Eigenvalues --- 0.07490 0.08462 0.09355 0.11438 0.12691 Eigenvalues --- 0.14759 0.15655 0.15818 0.15906 0.15988 Eigenvalues --- 0.15997 0.16006 0.16009 0.16043 0.16099 Eigenvalues --- 0.16192 0.16354 0.18675 0.20929 0.22012 Eigenvalues --- 0.22531 0.22975 0.23071 0.23514 0.23791 Eigenvalues --- 0.23923 0.24230 0.24278 0.24732 0.25012 Eigenvalues --- 0.25172 0.25297 0.25513 0.25808 0.26303 Eigenvalues --- 0.27477 0.28460 0.31661 0.33414 0.34352 Eigenvalues --- 0.34383 0.34751 0.34998 0.35233 0.35325 Eigenvalues --- 0.35358 0.35397 0.35442 0.35590 0.35794 Eigenvalues --- 0.35853 0.36008 0.36285 0.36730 0.39905 Eigenvalues --- 0.40018 0.40564 0.41232 0.41801 0.42394 Eigenvalues --- 0.42935 0.43807 0.44894 0.45563 0.45789 Eigenvalues --- 0.46520 0.46551 0.46866 0.47232 0.48698 Eigenvalues --- 0.49339 0.50506 0.51454 0.51844 0.52190 Eigenvalues --- 0.53351 0.54146 0.54251 0.55685 0.57197 Eigenvalues --- 0.59781 0.65996 1.26450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.67288941D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49014 0.50986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 -0.00000 0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 0.00000 -0.00000 2.59848 R5 1.82751 0.00000 -0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 -0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 -0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 0.00000 2.52697 R15 2.19737 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 0.00000 2.63857 R28 2.61855 0.00000 -0.00000 0.00000 -0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 -0.00000 0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 -0.00000 0.00000 -0.00000 0.00000 2.65810 R34 2.04422 -0.00000 0.00000 -0.00000 0.00000 2.04422 R35 2.78023 -0.00000 0.00000 -0.00000 0.00000 2.78023 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 0.00000 -0.00000 0.00000 2.65045 R38 2.61953 0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 -0.00000 -0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 0.00000 -0.00000 0.00000 -0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 -0.00000 0.00000 -0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 0.00000 -0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 0.00000 -0.00000 0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 -0.00000 0.00000 2.25391 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 -0.00000 -0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 0.00000 -0.00000 0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 0.00000 -0.00000 0.00000 1.83577 A22 1.95590 -0.00000 -0.00000 0.00000 -0.00000 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2.10963 A60 2.06867 -0.00000 -0.00000 -0.00000 -0.00000 2.06867 A61 2.08931 -0.00000 0.00000 -0.00000 0.00000 2.08931 A62 2.09885 0.00000 -0.00000 0.00000 -0.00000 2.09885 A63 2.09503 -0.00000 0.00000 -0.00000 0.00000 2.09503 A64 2.09720 -0.00000 -0.00000 0.00000 -0.00000 2.09720 A65 2.09241 0.00000 0.00000 -0.00000 0.00000 2.09241 A66 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 -0.00000 0.00000 -0.00000 0.00000 2.08834 A68 2.09447 -0.00000 -0.00000 0.00000 -0.00000 2.09447 A69 2.10037 0.00000 -0.00000 0.00000 -0.00000 2.10037 A70 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 0.00000 0.00000 -0.00000 0.00000 2.07967 A72 2.09744 -0.00000 -0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 0.00000 -0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 -0.00000 0.00000 3.08055 D3 0.00182 -0.00000 0.00000 -0.00000 0.00000 0.00182 D4 3.13672 -0.00000 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0.00000 0.00000 -2.41204 D23 -1.32248 -0.00000 0.00000 -0.00000 0.00000 -1.32248 D24 2.84432 -0.00000 0.00000 -0.00000 -0.00000 2.84432 D25 0.76717 0.00000 0.00000 -0.00000 0.00000 0.76717 D26 0.01008 0.00000 -0.00000 0.00000 -0.00000 0.01008 D27 -3.07963 -0.00000 -0.00000 0.00000 -0.00000 -3.07963 D28 -0.00883 -0.00000 0.00000 -0.00000 0.00000 -0.00883 D29 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D30 1.14124 0.00000 0.00000 -0.00000 0.00000 1.14124 D31 -0.97580 0.00000 0.00000 0.00000 0.00000 -0.97579 D32 -3.02514 0.00000 0.00000 -0.00000 0.00000 -3.02513 D33 -3.05036 -0.00000 0.00000 -0.00000 0.00000 -3.05036 D34 1.11579 -0.00000 0.00000 -0.00000 0.00000 1.11580 D35 -0.93355 0.00000 0.00000 -0.00000 0.00000 -0.93354 D36 -0.96168 0.00000 0.00000 -0.00000 0.00000 -0.96168 D37 -3.07872 0.00000 0.00000 -0.00000 0.00000 -3.07872 D38 1.15513 0.00000 0.00000 -0.00000 0.00000 1.15513 D39 -0.04201 -0.00000 0.00000 -0.00000 0.00000 -0.04201 D40 -3.12981 -0.00000 0.00000 -0.00000 0.00000 -3.12981 D41 2.00260 0.00000 0.00000 -0.00000 0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 -0.00000 0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 -0.00000 0.00000 -2.18309 D44 1.01229 0.00000 0.00000 -0.00000 0.00000 1.01229 D45 0.11203 -0.00000 -0.00000 0.00000 -0.00000 0.11203 D46 -3.02588 0.00000 -0.00000 -0.00000 -0.00000 -3.02588 D47 -1.93160 -0.00000 -0.00001 0.00000 -0.00001 -1.93161 D48 1.21368 -0.00000 -0.00000 0.00000 -0.00000 1.21367 D49 2.25254 -0.00000 -0.00001 0.00000 -0.00001 2.25254 D50 -0.88536 -0.00000 -0.00000 -0.00000 -0.00000 -0.88537 D51 -3.11150 -0.00000 -0.00000 0.00000 -0.00000 -3.11150 D52 -0.02701 -0.00000 -0.00000 0.00000 -0.00000 -0.02701 D53 -0.02153 -0.00000 0.00000 -0.00000 0.00000 -0.02153 D54 3.06296 0.00000 0.00000 0.00000 0.00000 3.06296 D55 0.05263 -0.00000 0.00000 -0.00000 0.00000 0.05263 D56 -3.12650 0.00000 0.00000 0.00000 0.00000 -3.12650 D57 -3.03616 -0.00000 0.00000 0.00000 0.00000 -3.03616 D58 0.06789 0.00000 0.00000 0.00000 0.00000 0.06789 D59 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 -0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 0.00000 -0.00000 3.05220 D69 3.06469 0.00000 -0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 -0.00000 0.00000 0.07740 D72 -3.12301 0.00000 0.00001 -0.00000 0.00001 -3.12301 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 -0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 0.00000 -0.00000 0.00354 D76 3.13518 -0.00000 -0.00000 0.00000 -0.00000 3.13518 D77 -3.13072 0.00000 -0.00000 -0.00000 -0.00000 -3.13072 D78 0.00092 0.00000 -0.00000 0.00000 -0.00000 0.00092 D79 -3.08413 -0.00000 -0.00004 0.00000 -0.00004 -3.08417 D80 0.05776 -0.00000 -0.00003 -0.00000 -0.00003 0.05773 D81 0.06797 -0.00000 -0.00004 -0.00000 -0.00004 0.06793 D82 -3.07332 -0.00000 -0.00004 -0.00000 -0.00004 -3.07336 D83 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13888 D84 0.00763 -0.00000 -0.00000 -0.00000 -0.00000 0.00762 D85 0.00241 0.00000 -0.00000 0.00000 -0.00000 0.00241 D86 -3.13426 -0.00000 -0.00000 0.00000 -0.00000 -3.13427 D87 3.13911 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 -0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D93 3.13598 0.00000 0.00000 -0.00000 0.00000 3.13598 D94 -0.00409 0.00000 0.00000 -0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.077268D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190266 5.354458 7.722089 2 9 0 -0.344001 7.429796 1.434595 3 9 0 2.934383 10.161151 4.812045 4 8 0 2.704687 5.928748 5.037163 5 1 0 1.758398 5.737549 4.980418 6 7 0 5.193133 6.071984 1.651755 7 7 0 4.919354 8.139124 2.531013 8 7 0 4.746129 7.191220 3.480005 9 7 0 1.870562 7.727012 8.747128 10 7 0 -0.083961 9.144909 15.957703 11 6 0 5.185176 7.417333 1.457172 12 6 0 4.908814 5.969092 2.937720 13 6 0 4.398250 7.547531 4.833177 14 6 0 2.893232 7.321127 5.129240 15 6 0 2.002714 8.103251 4.109084 16 6 0 1.188290 7.402129 3.213851 17 6 0 0.434973 8.117604 2.294455 18 6 0 0.419865 9.513691 2.277640 19 6 0 1.253703 10.206753 3.140470 20 6 0 2.035009 9.495766 4.012566 21 6 0 2.540020 7.843625 6.467130 22 6 0 2.190734 7.122122 7.591760 23 6 0 1.766259 5.502504 9.344085 24 6 0 1.638426 6.849375 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088892 6.426558 12.139424 27 6 0 0.740219 6.891740 13.397827 28 6 0 0.569745 8.267098 13.607351 29 6 0 0.752287 9.169067 12.548983 30 6 0 1.100365 8.693409 11.295566 31 6 0 0.209358 8.751033 14.903700 32 1 0 5.387095 7.879742 0.500214 33 1 0 4.812946 5.058633 3.511157 34 1 0 1.162585 6.319537 3.176731 35 1 0 -0.287889 10.011849 1.614647 36 1 0 2.549575 8.921497 6.592726 37 1 0 1.620461 4.619413 9.951615 38 1 0 1.220999 5.359272 12.000103 39 1 0 0.600905 6.196382 14.218101 40 1 0 0.620256 10.232782 12.714064 41 1 0 1.242743 9.382994 10.471276 42 1 0 4.653375 8.595534 4.974127 43 1 0 4.975027 6.932527 5.528059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089578 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801790 4.456079 4.580343 0.967078 0.000000 6 N 6.810360 5.705320 5.640095 4.204030 4.794711 7 N 6.492269 5.422931 3.637555 4.008903 4.664632 8 N 5.282178 5.490906 3.725217 2.861130 3.645674 9 N 2.604213 7.646291 4.747802 4.206347 4.261297 10 N 9.346922 14.626342 11.591757 11.720854 11.640668 11 C 7.243902 5.529238 4.883623 4.602722 5.194011 12 C 5.537008 5.655538 4.998482 3.044251 3.761828 13 C 4.246242 5.835509 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543659 3.621257 2.365822 2.466284 2.532875 16 C 5.051843 2.348283 3.635280 2.791913 2.493313 17 C 6.338394 1.348791 4.094069 4.179131 3.824985 18 C 7.076409 2.374202 3.628390 5.068254 4.832797 19 C 6.738928 3.629622 2.370850 4.899400 4.859414 20 C 5.561933 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815087 2.875022 2.395552 2.693845 22 C 1.772462 6.665600 4.185155 2.866052 2.987150 23 C 1.683024 8.409975 6.603551 4.428533 4.370000 24 C 2.562588 8.547718 6.068234 4.898722 4.878448 25 C 3.992440 9.774589 7.074984 6.358556 6.314358 26 C 4.677101 10.846798 8.428731 7.300734 7.223181 27 C 6.056391 12.024306 9.445583 8.642174 8.556963 28 C 6.763569 12.235685 9.302491 9.136409 9.068378 29 C 6.318064 11.302943 8.099752 8.410646 8.370828 30 C 5.010610 10.045977 6.895936 7.027432 7.003657 31 C 8.187568 13.545061 10.547782 10.561274 10.485807 32 H 8.291697 5.824172 5.460083 5.620106 6.150500 33 H 4.969699 6.043892 5.590795 2.744185 3.456866 34 H 4.758969 2.556856 4.535584 2.447857 1.986703 35 H 8.070526 2.588930 4.541881 6.110715 5.812516 36 H 3.758767 6.099530 2.203553 3.376445 3.655547 37 H 2.415731 9.181339 7.671533 5.200167 5.097259 38 H 4.386445 10.879625 8.812599 7.142000 7.050380 39 H 6.740406 12.877584 10.470835 9.422693 9.321218 40 H 7.154216 11.662459 8.234210 9.044577 9.017304 41 H 4.968393 9.380529 5.957690 6.602929 6.610952 42 H 4.911494 6.233859 2.330742 3.303499 4.068048 43 H 3.880588 6.730214 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007679 6.935781 6.024827 0.000000 10 N 15.554765 14.363870 13.521820 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014114 15.524616 12 C 1.321034 2.207841 1.346899 6.787523 14.301523 13 C 3.595904 2.433411 1.441892 4.662664 12.099459 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655156 12.075969 16 C 4.499800 3.863970 3.574009 5.584639 12.925233 17 C 5.218977 4.490668 4.566157 6.621968 13.711636 18 C 5.917869 4.711585 5.055306 6.866660 13.694303 19 C 5.901838 4.252472 4.626636 6.161513 12.930519 20 C 5.222017 3.514956 3.597878 5.056839 12.136698 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738015 5.838734 4.841626 1.342862 8.902522 23 C 8.440362 7.956866 6.791084 2.305574 7.773697 24 C 8.858985 8.014890 6.987431 1.337213 6.858080 25 C 10.281727 9.325374 8.352166 2.437193 5.387105 26 C 11.267729 10.484602 9.431099 3.716162 4.831590 27 C 12.588512 11.709345 10.700476 4.858431 3.508419 28 C 13.005019 11.900450 11.007399 5.060196 2.592689 29 C 12.168099 10.898851 10.104901 4.217127 3.509881 30 C 10.799339 9.576497 8.753923 2.832254 4.831356 31 C 14.409350 13.252995 12.390163 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445882 33 H 2.151464 3.234414 2.133861 6.572158 13.985487 34 H 4.316498 4.223880 3.700486 5.788916 13.148758 35 H 6.750224 5.609117 6.064391 7.794336 14.370679 36 H 6.286599 4.767124 4.184226 2.555249 9.730786 37 H 9.152137 8.850784 7.633199 3.342231 7.710918 38 H 11.107390 10.538931 9.400779 4.075533 5.629970 39 H 13.379727 12.609967 11.553324 5.821202 3.491284 40 H 12.672732 11.249897 10.561334 4.855794 3.492933 41 H 10.215298 8.838125 8.121297 2.471663 5.649576 42 H 4.206875 2.499572 2.052584 4.768010 11.974269 43 H 3.976661 3.231294 2.076979 4.542171 11.801079 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365919 3.996516 3.598222 2.565561 1.398677 17 C 4.873998 5.004513 4.741061 3.835808 2.398103 18 C 5.270301 5.757652 5.120947 4.365376 2.801596 19 C 5.105960 5.599885 4.452515 3.869121 2.433917 20 C 4.557792 4.674556 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832788 5.511580 3.558634 2.568484 3.623119 23 C 8.806756 7.150864 5.608725 4.726772 5.850216 24 C 9.018014 7.588896 5.663285 4.791092 5.769574 25 C 10.383193 9.013997 6.984052 6.162054 7.047044 26 C 11.483540 9.973587 8.098746 7.293736 8.254255 27 C 12.751985 11.297888 9.336192 8.555079 9.452110 28 C 13.025020 11.745184 9.600070 8.841483 9.607149 29 C 12.072587 10.949563 8.686546 7.940474 8.598339 30 C 10.728842 9.580176 7.345172 6.566667 7.266914 31 C 14.399536 13.153279 10.973180 10.236596 10.961729 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186241 34 H 4.510352 3.770168 3.836837 2.794748 2.180994 35 H 6.058939 6.715663 6.196103 5.450860 3.887393 36 H 5.965134 5.257544 2.898516 2.195695 2.671528 37 H 9.627622 7.863181 6.518312 5.672257 6.813105 38 H 11.450052 9.802991 8.139301 7.338528 8.390988 39 H 13.614241 12.077116 10.213825 9.440721 10.382362 40 H 12.469277 11.495551 9.142877 8.436452 8.971721 41 H 10.032979 9.047058 6.716718 5.959258 6.533972 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550480 4.681613 4.983573 4.278510 3.001581 22 C 4.499931 5.668784 6.090603 5.496085 4.297565 23 C 6.443787 7.635990 8.236325 7.802404 6.666593 24 C 6.553997 7.637319 8.006605 7.404612 6.311727 25 C 7.861128 8.855495 9.106016 8.442834 7.428725 26 C 8.979280 10.010527 10.355326 9.762081 8.738479 27 C 10.206597 11.175006 11.429602 10.791957 9.825505 28 C 10.447755 11.314686 11.399070 10.667036 9.783482 29 C 9.510881 10.313176 10.282498 9.478836 8.638434 30 C 8.184696 9.044020 9.080690 8.295741 7.386436 31 C 11.808066 12.627161 12.650824 11.898881 11.068173 32 H 5.022141 5.272513 5.522898 5.428706 5.117091 33 H 4.326488 5.477620 6.377168 6.269669 5.258944 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848332 3.905028 2.692915 37 H 7.302584 8.501459 9.180701 8.817288 7.695646 38 H 9.020673 10.120564 10.603174 10.099121 9.031830 39 H 11.085682 12.078574 12.394027 11.799285 10.821069 40 H 9.929215 10.633746 10.463087 9.594563 8.846513 41 H 7.523098 8.313489 8.235889 7.376952 6.508098 42 H 4.065661 5.020356 5.102613 4.185223 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024017 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220159 4.265429 2.794416 29 C 6.476243 5.552763 4.974253 3.757488 2.422286 30 C 5.109651 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748786 6.624667 5.695298 4.224309 32 H 6.611446 7.815416 9.847627 10.014191 11.360384 33 H 4.654046 5.271176 6.595632 7.207321 8.651505 34 H 3.879033 4.603663 6.250458 6.590822 7.961118 35 H 6.020369 7.086604 9.181390 8.919310 9.958130 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944459 38 H 6.206901 4.845773 2.715190 2.748221 2.168154 39 H 8.157887 6.876987 5.059204 4.653513 3.405155 40 H 6.958287 6.195209 5.919934 4.625466 3.406385 41 H 4.481715 3.781777 4.074657 2.669610 2.150343 42 H 2.694568 3.884269 6.082665 5.894700 7.090496 43 H 2.764275 3.470893 5.186831 5.365393 6.680049 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492297 13.744744 13.969750 12.973690 11.643785 33 H 9.496672 10.848669 11.411929 10.726925 9.359053 34 H 8.963635 10.245809 10.627431 9.804452 8.458997 35 H 11.203605 12.232555 12.149264 11.015986 9.868421 36 H 6.254932 7.328238 7.317986 6.226438 4.926351 37 H 2.887013 4.220743 5.270105 5.310311 4.321359 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291652 9.443221 9.555965 8.539665 7.252176 43 H 7.685584 8.936919 9.298524 8.492763 7.167835 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830311 4.165823 0.000000 34 H 12.014268 5.238746 3.876449 0.000000 35 H 13.357988 6.163869 7.358642 4.263467 0.000000 36 H 8.635853 6.801138 5.435130 4.512534 5.832781 37 H 6.601867 10.683924 7.201692 6.999938 10.110647 38 H 4.578028 12.488256 9.222508 8.875664 11.479586 39 H 2.673873 14.626063 11.561765 11.056333 13.198287 40 H 2.675617 13.320574 11.359752 10.323195 11.138698 41 H 4.594959 10.902178 8.938104 7.912116 9.009892 42 H 10.879793 4.589836 3.830850 4.538327 6.140696 43 H 10.673389 5.132858 2.757832 4.520975 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610165 2.214331 0.000000 39 H 8.328859 4.661462 2.450467 0.000000 40 H 6.550765 6.335728 4.962030 4.307555 0.000000 41 H 4.118730 4.806706 4.304431 4.960357 2.477848 42 H 2.674340 7.055742 8.462797 10.374464 8.879936 43 H 3.312452 6.014271 7.645601 9.756623 9.027425 41 42 43 41 H 0.000000 42 H 6.516990 0.000000 43 H 6.661091 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149176 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049872255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000035 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2908 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 117. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1956 1840. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 3 cycles NFock= 3 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 -0.000000452 -0.000000006 -0.000000112 2 9 -0.000001404 0.000000981 0.000000583 3 9 0.000000205 -0.000000122 -0.000000070 4 8 -0.000000980 -0.000000067 -0.000000214 5 1 -0.000000978 0.000000209 -0.000000001 6 7 -0.000001730 -0.000000580 -0.000000798 7 7 -0.000000910 -0.000000548 -0.000000674 8 7 -0.000000967 -0.000000587 -0.000000619 9 7 0.000000518 -0.000000041 -0.000000040 10 7 0.000002663 0.000000199 0.000000648 11 6 -0.000001382 -0.000000638 -0.000000756 12 6 -0.000001426 -0.000000606 -0.000000806 13 6 -0.000000529 -0.000000522 -0.000000513 14 6 -0.000000564 -0.000000077 -0.000000054 15 6 -0.000000531 0.000000176 0.000000047 16 6 -0.000000926 0.000000492 0.000000262 17 6 -0.000000995 0.000000666 0.000000459 18 6 -0.000000652 0.000000606 0.000000447 19 6 -0.000000129 0.000000790 0.000000387 20 6 -0.000000094 0.000000012 0.000000193 21 6 -0.000000054 -0.000000125 -0.000000017 22 6 0.000000068 0.000000031 -0.000000100 23 6 0.000000016 -0.000000059 -0.000000066 24 6 0.000000478 0.000000076 0.000000104 25 6 0.000000940 0.000000065 0.000000221 26 6 0.000000942 0.000000029 0.000000259 27 6 0.000001386 0.000000184 0.000000342 28 6 0.000001826 0.000000143 0.000000471 29 6 0.000001819 0.000000058 0.000000495 30 6 0.000001378 0.000000128 0.000000338 31 6 0.000002339 0.000000102 0.000000380 32 1 -0.000001490 -0.000000606 -0.000000768 33 1 -0.000001566 -0.000000589 -0.000000773 34 1 -0.000001285 0.000000481 0.000000178 35 1 -0.000000609 0.000000994 0.000000706 36 1 0.000000309 -0.000000165 -0.000000039 37 1 -0.000000119 -0.000000022 0.000000009 38 1 0.000000617 0.000000002 0.000000111 39 1 0.000001405 0.000000085 0.000000294 40 1 0.000002181 0.000000137 0.000000494 41 1 0.000001382 0.000000082 0.000000306 42 1 -0.000000178 -0.000000634 -0.000000570 43 1 -0.000000524 -0.000000736 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002663 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000035 Search for a local minimum. Step number 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 96 DE= 1.46D-11 DEPred=-4.08D-12 R=-3.57D+00 Trust test=-3.57D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00307 0.00504 0.00616 0.00977 Eigenvalues --- 0.01130 0.01482 0.01527 0.01701 0.01788 Eigenvalues --- 0.01793 0.01829 0.01899 0.02051 0.02065 Eigenvalues --- 0.02076 0.02124 0.02131 0.02143 0.02171 Eigenvalues --- 0.02175 0.02185 0.02202 0.02222 0.02238 Eigenvalues --- 0.02317 0.02410 0.02420 0.02471 0.02504 Eigenvalues --- 0.02519 0.04118 0.04721 0.04886 0.05355 Eigenvalues --- 0.05484 0.06253 0.06655 0.07062 0.07361 Eigenvalues --- 0.07492 0.08462 0.09350 0.11470 0.12676 Eigenvalues --- 0.14712 0.15648 0.15803 0.15904 0.15989 Eigenvalues --- 0.15997 0.16006 0.16011 0.16046 0.16100 Eigenvalues --- 0.16198 0.16344 0.18637 0.20830 0.22009 Eigenvalues --- 0.22538 0.22958 0.23070 0.23527 0.23794 Eigenvalues --- 0.23921 0.24235 0.24278 0.24732 0.25026 Eigenvalues --- 0.25171 0.25300 0.25517 0.25809 0.26316 Eigenvalues --- 0.27473 0.28456 0.31666 0.33370 0.34361 Eigenvalues --- 0.34373 0.34761 0.34998 0.35233 0.35324 Eigenvalues --- 0.35356 0.35394 0.35442 0.35591 0.35792 Eigenvalues --- 0.35854 0.36001 0.36308 0.36731 0.39900 Eigenvalues --- 0.39982 0.40736 0.41210 0.41803 0.42393 Eigenvalues --- 0.42965 0.43823 0.44881 0.45564 0.45805 Eigenvalues --- 0.46519 0.46573 0.46858 0.47226 0.48720 Eigenvalues --- 0.49348 0.50450 0.51458 0.51881 0.52198 Eigenvalues --- 0.53388 0.54164 0.54280 0.55701 0.57197 Eigenvalues --- 0.59765 0.65982 1.26471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.11869915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38227 0.61773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 -0.00000 0.00000 3.34947 R2 3.18045 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 -0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 -0.00000 0.00000 0.00000 2.66092 R7 2.56884 -0.00000 -0.00000 0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 0.00000 -0.00000 2.49639 R9 2.55576 0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R12 2.72478 0.00000 -0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 0.00000 -0.00000 0.00000 2.53764 R14 2.52697 0.00000 -0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92998 0.00000 0.00000 -0.00000 0.00000 2.92998 R19 2.05561 -0.00000 -0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 -0.00000 0.00000 -0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 -0.00000 0.00000 2.62167 R26 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63857 0.00000 -0.00000 0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 -0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 -0.00000 -0.00000 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1.78568 -0.00000 -0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 0.00000 -0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01043 0.00000 -0.00000 0.00000 0.00000 2.01043 A10 2.15142 0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 -0.00000 -0.00000 0.00000 -0.00000 2.12130 A12 1.92544 0.00000 -0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 -0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 0.00000 -0.00000 0.00000 1.87873 A17 1.90752 -0.00000 -0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 0.00000 -0.00000 0.00000 -0.00000 1.92154 A19 1.88471 0.00000 -0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 0.00000 -0.00000 0.00000 1.91355 A21 1.83577 -0.00000 -0.00000 0.00000 0.00000 1.83577 A22 1.95590 0.00000 0.00000 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3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D78 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D79 -3.08417 0.00000 0.00002 -0.00000 0.00002 -3.08414 D80 0.05773 0.00000 0.00002 0.00000 0.00002 0.05775 D81 0.06793 0.00000 0.00002 0.00000 0.00002 0.06796 D82 -3.07336 0.00000 0.00002 0.00000 0.00002 -3.07334 D83 -3.13888 -0.00000 -0.00000 0.00000 -0.00000 -3.13888 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00763 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 -0.00000 0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D93 3.13598 -0.00000 -0.00000 0.00000 -0.00000 3.13598 D94 -0.00409 -0.00000 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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=-4.718056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190257 5.354459 7.722087 2 9 0 -0.343996 7.429806 1.434587 3 9 0 2.934387 10.161151 4.812047 4 8 0 2.704679 5.928749 5.037162 5 1 0 1.758389 5.737553 4.980415 6 7 0 5.193133 6.071977 1.651759 7 7 0 4.919356 8.139118 2.531016 8 7 0 4.746128 7.191215 3.480008 9 7 0 1.870559 7.727013 8.747128 10 7 0 -0.083954 9.144905 15.957706 11 6 0 5.185179 7.417326 1.457176 12 6 0 4.908810 5.969086 2.937724 13 6 0 4.398247 7.547527 4.833180 14 6 0 2.893228 7.321127 5.129239 15 6 0 2.002714 8.103254 4.109082 16 6 0 1.188291 7.402135 3.213847 17 6 0 0.434978 8.117611 2.294449 18 6 0 0.419874 9.513699 2.277634 19 6 0 1.253711 10.206758 3.140466 20 6 0 2.035013 9.495769 4.012564 21 6 0 2.540015 7.843626 6.467129 22 6 0 2.190728 7.122124 7.591759 23 6 0 1.766252 5.502505 9.344083 24 6 0 1.638423 6.849376 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088917 6.426559 12.139430 27 6 0 0.740246 6.891741 13.397833 28 6 0 0.569749 8.267096 13.607353 29 6 0 0.752265 9.169064 12.548980 30 6 0 1.100341 8.693407 11.295562 31 6 0 0.209364 8.751030 14.903704 32 1 0 5.387101 7.879734 0.500219 33 1 0 4.812939 5.058628 3.511161 34 1 0 1.162583 6.319542 3.176726 35 1 0 -0.287877 10.011859 1.614639 36 1 0 2.549572 8.921498 6.592726 37 1 0 1.620451 4.619415 9.951613 38 1 0 1.221045 5.359275 12.000112 39 1 0 0.600952 6.196384 14.218112 40 1 0 0.620215 10.232778 12.714058 41 1 0 1.242699 9.382991 10.471268 42 1 0 4.653375 8.595530 4.974129 43 1 0 4.975021 6.932522 5.528062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089581 0.000000 3 F 5.668011 5.441991 0.000000 4 O 2.793431 4.952387 4.244605 0.000000 5 H 2.801791 4.456080 4.580343 0.967078 0.000000 6 N 6.810358 5.705318 5.640097 4.204030 4.794711 7 N 6.492267 5.422929 3.637557 4.008902 4.664632 8 N 5.282176 5.490905 3.725219 2.861130 3.645674 9 N 2.604214 7.646296 4.747802 4.206347 4.261298 10 N 9.346922 14.626353 11.591759 11.720854 11.640670 11 C 7.243900 5.529235 4.883626 4.602722 5.194011 12 C 5.537005 5.655537 4.998484 3.044251 3.761828 13 C 4.246240 5.835508 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857978 1.408100 1.953898 15 C 4.543660 3.621257 2.365822 2.466284 2.532875 16 C 5.051845 2.348284 3.635280 2.791913 2.493313 17 C 6.338396 1.348791 4.094069 4.179131 3.824985 18 C 7.076411 2.374202 3.628390 5.068254 4.832797 19 C 6.738929 3.629622 2.370850 4.899400 4.859415 20 C 5.561934 4.071100 1.375056 3.771191 3.890687 21 C 2.809484 5.815088 2.875022 2.395552 2.693845 22 C 1.772463 6.665603 4.185154 2.866051 2.987150 23 C 1.683024 8.409981 6.603550 4.428532 4.370001 24 C 2.562588 8.547725 6.068234 4.898721 4.878449 25 C 3.992440 9.774597 7.074984 6.358555 6.314359 26 C 4.677100 10.846816 8.428729 7.300733 7.223186 27 C 6.056390 12.024324 9.445582 8.642174 8.556967 28 C 6.763568 12.235694 9.302492 9.136408 9.068379 29 C 6.318064 11.302944 8.099755 8.410646 8.370826 30 C 5.010610 10.045976 6.895938 7.027432 7.003655 31 C 8.187567 13.545071 10.547783 10.561274 10.485808 32 H 8.291695 5.824169 5.460085 5.620106 6.150500 33 H 4.969695 6.043892 5.590797 2.744185 3.456866 34 H 4.758971 2.556856 4.535584 2.447857 1.986704 35 H 8.070528 2.588930 4.541881 6.110715 5.812516 36 H 3.758767 6.099531 2.203552 3.376445 3.655547 37 H 2.415731 9.181345 7.671532 5.200166 5.097260 38 H 4.386444 10.879650 8.812595 7.141998 7.050388 39 H 6.740405 12.877608 10.470834 9.422692 9.321224 40 H 7.154215 11.662453 8.234215 9.044577 9.017301 41 H 4.968393 9.380519 5.957694 6.602929 6.610947 42 H 4.911493 6.233858 2.330743 3.303499 4.068048 43 H 3.880585 6.730214 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007677 6.935780 6.024826 0.000000 10 N 15.554763 14.363869 13.521818 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014113 15.524615 12 C 1.321034 2.207841 1.346899 6.787521 14.301519 13 C 3.595904 2.433411 1.441892 4.662662 12.099456 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510354 3.316381 2.958694 4.655158 12.075973 16 C 4.499799 3.863968 3.574008 5.584643 12.925239 17 C 5.218976 4.490666 4.566155 6.621973 13.711645 18 C 5.917869 4.711584 5.055305 6.866665 13.694314 19 C 5.901839 4.252472 4.626636 6.161517 12.930527 20 C 5.222018 3.514957 3.597878 5.056841 12.136703 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738014 5.838733 4.841625 1.342862 8.902522 23 C 8.440359 7.956864 6.791081 2.305574 7.773696 24 C 8.858982 8.014888 6.987428 1.337213 6.858080 25 C 10.281724 9.325372 8.352163 2.437193 5.387104 26 C 11.267721 10.484595 9.431091 3.716162 4.831590 27 C 12.588505 11.709339 10.700469 4.858431 3.508419 28 C 13.005016 11.900449 11.007396 5.060196 2.592689 29 C 12.168101 10.898855 10.104904 4.217128 3.509881 30 C 10.799341 9.576501 8.753926 2.832255 4.831355 31 C 14.409348 13.252994 12.390160 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572155 13.985482 34 H 4.316496 4.223878 3.700485 5.788919 13.148764 35 H 6.750223 5.609116 6.064391 7.794341 14.370691 36 H 6.286599 4.767125 4.184226 2.555249 9.730788 37 H 9.152134 8.850782 7.633196 3.342231 7.710915 38 H 11.107377 10.538919 9.400765 4.075532 5.629970 39 H 13.379716 12.609958 11.553313 5.821202 3.491284 40 H 12.672738 11.249905 10.561341 4.855795 3.492933 41 H 10.215305 8.838134 8.121306 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768008 11.974267 43 H 3.976661 3.231294 2.076978 4.542168 11.801074 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365918 3.996515 3.598221 2.565561 1.398677 17 C 4.873996 5.004512 4.741060 3.835807 2.398103 18 C 5.270300 5.757652 5.120947 4.365376 2.801596 19 C 5.105961 5.599886 4.452515 3.869121 2.433917 20 C 4.557793 4.674557 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432383 22 C 6.832787 5.511579 3.558632 2.568484 3.623121 23 C 8.806754 7.150860 5.608722 4.726772 5.850218 24 C 9.018012 7.588893 5.663282 4.791092 5.769576 25 C 10.383191 9.013994 6.984049 6.162054 7.047047 26 C 11.483533 9.973578 8.098736 7.293734 8.254261 27 C 12.751979 11.297880 9.336183 8.555077 9.452116 28 C 13.025018 11.745181 9.600067 8.841483 9.607153 29 C 12.072590 10.949564 8.686550 7.940475 8.598340 30 C 10.728845 9.580178 7.345176 6.566668 7.266915 31 C 14.399535 13.153276 10.973177 10.236596 10.961732 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510350 3.770167 3.836836 2.794748 2.180994 35 H 6.058938 6.715662 6.196102 5.450860 3.887393 36 H 5.965134 5.257545 2.898516 2.195695 2.671529 37 H 9.627619 7.863177 6.518309 5.672257 6.813107 38 H 11.450041 9.802977 8.139286 7.338525 8.390994 39 H 13.614232 12.077104 10.213814 9.440719 10.382368 40 H 12.469284 11.495556 9.142884 8.436455 8.971721 41 H 10.032987 9.047065 6.716729 5.959261 6.533970 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681614 4.983574 4.278511 3.001582 22 C 4.499933 5.668787 6.090606 5.496087 4.297566 23 C 6.443790 7.635995 8.236329 7.802407 6.666595 24 C 6.554001 7.637325 8.006610 7.404616 6.311729 25 C 7.861133 8.855502 9.106023 8.442839 7.428728 26 C 8.979291 10.010542 10.355340 9.762090 8.738484 27 C 10.206607 11.175021 11.429616 10.791967 9.825511 28 C 10.447761 11.314694 11.399079 10.667043 9.783486 29 C 9.510882 10.313177 10.282500 9.478839 8.638436 30 C 8.184696 9.044019 9.080690 8.295742 7.386437 31 C 11.808072 12.627170 12.650834 11.898889 11.068177 32 H 5.022139 5.272511 5.522897 5.428707 5.117092 33 H 4.326488 5.477620 6.377168 6.269670 5.258945 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177758 3.378196 36 H 3.946945 4.857255 4.848333 3.905028 2.692916 37 H 7.302588 8.501464 9.180706 8.817291 7.695648 38 H 9.020688 10.120584 10.603192 10.099133 9.031835 39 H 11.085696 12.078592 12.394046 11.799298 10.821076 40 H 9.929212 10.633743 10.463085 9.594563 8.846515 41 H 7.523092 8.313481 8.235882 7.376948 6.508097 42 H 4.065660 5.020355 5.102612 4.185223 2.931017 43 H 4.462673 5.698481 6.162558 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815415 9.847624 10.014189 11.360383 33 H 4.654046 5.271174 6.595628 7.207317 8.651501 34 H 3.879034 4.603666 6.250462 6.590826 7.961123 35 H 6.020371 7.086608 9.181395 8.919317 9.958139 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944458 38 H 6.206898 4.845771 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481719 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884268 6.082662 5.894697 7.090493 43 H 2.764274 3.470890 5.186826 5.365388 6.680044 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492291 13.744739 13.969749 12.973694 11.643788 33 H 9.496662 10.848660 11.411924 10.726925 9.359054 34 H 8.963646 10.245820 10.627436 9.804453 8.458996 35 H 11.203622 12.232573 12.149275 11.015989 9.868421 36 H 6.254931 7.328237 7.317987 6.226441 4.926354 37 H 2.887013 4.220742 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291642 9.443213 9.555963 8.539670 7.252182 43 H 7.685570 8.936906 9.298519 8.492766 7.167839 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830306 4.165822 0.000000 34 H 12.014274 5.238744 3.876448 0.000000 35 H 13.358000 6.163867 7.358642 4.263467 0.000000 36 H 8.635854 6.801139 5.435130 4.512535 5.832783 37 H 6.601865 10.683922 7.201688 6.999941 10.110653 38 H 4.578029 12.488246 9.222493 8.875679 11.479609 39 H 2.673873 14.626055 11.561752 11.056347 13.198310 40 H 2.675617 13.320581 11.359756 10.323191 11.138695 41 H 4.594959 10.902186 8.938110 7.912110 9.009884 42 H 10.879792 4.589836 3.830850 4.538326 6.140695 43 H 10.673384 5.132858 2.757832 4.520975 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610162 2.214332 0.000000 39 H 8.328858 4.661461 2.450467 0.000000 40 H 6.550769 6.335726 4.962030 4.307555 0.000000 41 H 4.118735 4.806703 4.304431 4.960358 2.477848 42 H 2.674341 7.055740 8.462781 10.374451 8.879947 43 H 3.312452 6.014267 7.645578 9.756605 9.027434 41 42 43 41 H 0.000000 42 H 6.517004 0.000000 43 H 6.661104 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049524314 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 4.00D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1713 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3035 2926. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000445 -0.000000073 -0.000000097 2 9 -0.000001378 0.000001010 0.000000623 3 9 0.000000248 -0.000000099 -0.000000045 4 8 -0.000000904 -0.000000047 -0.000000211 5 1 -0.000001035 0.000000209 0.000000008 6 7 -0.000001720 -0.000000613 -0.000000852 7 7 -0.000000923 -0.000000618 -0.000000617 8 7 -0.000000953 -0.000000549 -0.000000666 9 7 0.000000501 0.000000008 0.000000126 10 7 0.000002670 0.000000190 0.000000621 11 6 -0.000001388 -0.000000582 -0.000000751 12 6 -0.000001453 -0.000000560 -0.000000715 13 6 -0.000000512 -0.000000557 -0.000000593 14 6 -0.000000478 -0.000000123 -0.000000256 15 6 -0.000000544 0.000000162 0.000000071 16 6 -0.000000972 0.000000458 0.000000221 17 6 -0.000000977 0.000000765 0.000000446 18 6 -0.000000558 0.000000768 0.000000558 19 6 -0.000000215 0.000000359 0.000000309 20 6 -0.000000185 0.000000220 0.000000107 21 6 -0.000000029 -0.000000076 -0.000000116 22 6 -0.000000005 -0.000000075 0.000000029 23 6 0.000000000 0.000000009 0.000000005 24 6 0.000000456 -0.000000027 0.000000063 25 6 0.000000952 0.000000045 0.000000193 26 6 0.000000945 0.000000052 0.000000199 27 6 0.000001386 0.000000060 0.000000305 28 6 0.000001838 0.000000113 0.000000434 29 6 0.000001848 0.000000137 0.000000407 30 6 0.000001405 0.000000079 0.000000304 31 6 0.000002288 0.000000176 0.000000574 32 1 -0.000001488 -0.000000608 -0.000000780 33 1 -0.000001563 -0.000000606 -0.000000776 34 1 -0.000001280 0.000000480 0.000000181 35 1 -0.000000588 0.000000966 0.000000736 36 1 0.000000305 -0.000000062 -0.000000023 37 1 -0.000000106 0.000000020 -0.000000026 38 1 0.000000601 0.000000016 0.000000119 39 1 0.000001385 0.000000083 0.000000313 40 1 0.000002191 0.000000164 0.000000516 41 1 0.000001397 0.000000087 0.000000322 42 1 -0.000000190 -0.000000618 -0.000000553 43 1 -0.000000529 -0.000000743 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002670 RMS 0.000000755 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 0.000000017 Search for a local minimum. Step number 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 97 DE= -1.96D-11 DEPred=-4.72D-12 R= 4.14D+00 Trust test= 4.14D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00329 0.00502 0.00663 0.00981 Eigenvalues --- 0.01142 0.01483 0.01529 0.01702 0.01787 Eigenvalues --- 0.01814 0.01839 0.01892 0.02054 0.02065 Eigenvalues --- 0.02084 0.02122 0.02131 0.02137 0.02171 Eigenvalues --- 0.02175 0.02183 0.02201 0.02215 0.02235 Eigenvalues --- 0.02318 0.02416 0.02420 0.02473 0.02505 Eigenvalues --- 0.02519 0.04113 0.04727 0.04892 0.05373 Eigenvalues --- 0.05493 0.06327 0.06659 0.07169 0.07367 Eigenvalues --- 0.07489 0.08462 0.09359 0.11458 0.12696 Eigenvalues --- 0.14770 0.15652 0.15826 0.15911 0.15990 Eigenvalues --- 0.15998 0.16006 0.16010 0.16044 0.16102 Eigenvalues --- 0.16191 0.16390 0.18679 0.21005 0.22011 Eigenvalues --- 0.22540 0.22974 0.23072 0.23512 0.23792 Eigenvalues --- 0.23928 0.24234 0.24282 0.24734 0.25014 Eigenvalues --- 0.25174 0.25302 0.25514 0.25807 0.26301 Eigenvalues --- 0.27481 0.28464 0.31673 0.33451 0.34357 Eigenvalues --- 0.34399 0.34752 0.35000 0.35233 0.35324 Eigenvalues --- 0.35357 0.35399 0.35442 0.35592 0.35791 Eigenvalues --- 0.35852 0.36016 0.36267 0.36711 0.39902 Eigenvalues --- 0.40016 0.40618 0.41216 0.41813 0.42395 Eigenvalues --- 0.42969 0.43807 0.44897 0.45564 0.45803 Eigenvalues --- 0.46507 0.46552 0.46867 0.47225 0.48719 Eigenvalues --- 0.49364 0.50576 0.51451 0.51840 0.52191 Eigenvalues --- 0.53364 0.54156 0.54262 0.55696 0.57212 Eigenvalues --- 0.59785 0.66042 1.26453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.55709403D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58520 0.41480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 -0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 0.00000 -0.00000 2.54885 R4 2.59848 0.00000 -0.00000 0.00000 0.00000 2.59848 R5 1.82751 0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 -0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 -0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 -0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 -0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 -0.00000 0.00000 2.04437 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 -0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 0.00000 0.00000 2.61855 R29 2.06027 -0.00000 -0.00000 0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 0.00000 0.00000 2.58864 R31 2.60985 0.00000 0.00000 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0.00000 -3.12981 D41 2.00260 0.00000 0.00000 -0.00000 0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 -0.00000 0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 -0.00000 0.00000 -2.18309 D44 1.01229 0.00000 0.00000 -0.00000 0.00000 1.01229 D45 0.11203 -0.00000 -0.00000 -0.00000 -0.00000 0.11203 D46 -3.02588 -0.00000 -0.00000 -0.00000 -0.00000 -3.02588 D47 -1.93161 -0.00000 -0.00000 0.00000 -0.00000 -1.93161 D48 1.21367 -0.00000 -0.00000 -0.00000 -0.00000 1.21367 D49 2.25254 -0.00000 -0.00000 -0.00000 -0.00000 2.25254 D50 -0.88536 -0.00000 -0.00000 -0.00000 -0.00000 -0.88537 D51 -3.11150 -0.00000 -0.00000 -0.00000 -0.00000 -3.11150 D52 -0.02701 -0.00000 -0.00000 -0.00000 -0.00000 -0.02701 D53 -0.02153 -0.00000 0.00000 -0.00000 0.00000 -0.02153 D54 3.06296 -0.00000 -0.00000 -0.00000 -0.00000 3.06296 D55 0.05263 0.00000 0.00000 -0.00000 0.00000 0.05263 D56 -3.12650 0.00000 0.00000 -0.00000 0.00000 -3.12650 D57 -3.03616 0.00000 0.00000 -0.00000 -0.00000 -3.03616 D58 0.06789 0.00000 0.00000 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3.13518 D77 -3.13072 -0.00000 -0.00000 -0.00000 -0.00000 -3.13072 D78 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D79 -3.08414 -0.00000 -0.00001 0.00000 -0.00001 -3.08415 D80 0.05775 -0.00000 -0.00001 0.00000 -0.00001 0.05774 D81 0.06796 -0.00000 -0.00001 -0.00000 -0.00001 0.06795 D82 -3.07334 -0.00000 -0.00001 -0.00000 -0.00001 -3.07335 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00763 -0.00000 -0.00000 0.00000 -0.00000 0.00762 D85 0.00241 0.00000 -0.00000 0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 -0.00000 0.00000 -0.00000 -3.13427 D87 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D93 3.13598 0.00000 0.00000 -0.00000 0.00000 3.13598 D94 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.412846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190260 5.354459 7.722088 2 9 0 -0.343998 7.429802 1.434590 3 9 0 2.934385 10.161151 4.812046 4 8 0 2.704682 5.928749 5.037163 5 1 0 1.758392 5.737551 4.980416 6 7 0 5.193133 6.071980 1.651757 7 7 0 4.919355 8.139121 2.531015 8 7 0 4.746128 7.191217 3.480007 9 7 0 1.870560 7.727013 8.747128 10 7 0 -0.083957 9.144906 15.957705 11 6 0 5.185178 7.417330 1.457174 12 6 0 4.908812 5.969089 2.937723 13 6 0 4.398248 7.547529 4.833179 14 6 0 2.893230 7.321127 5.129240 15 6 0 2.002714 8.103252 4.109083 16 6 0 1.188291 7.402132 3.213849 17 6 0 0.434976 8.117608 2.294452 18 6 0 0.419870 9.513696 2.277637 19 6 0 1.253708 10.206756 3.140468 20 6 0 2.035011 9.495768 4.012565 21 6 0 2.540017 7.843625 6.467129 22 6 0 2.190731 7.122123 7.591759 23 6 0 1.766255 5.502505 9.344084 24 6 0 1.638424 6.849375 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088907 6.426558 12.139428 27 6 0 0.740235 6.891741 13.397831 28 6 0 0.569747 8.267097 13.607352 29 6 0 0.752274 9.169065 12.548981 30 6 0 1.100351 8.693408 11.295564 31 6 0 0.209362 8.751031 14.903702 32 1 0 5.387098 7.879738 0.500217 33 1 0 4.812942 5.058630 3.511159 34 1 0 1.162584 6.319540 3.176727 35 1 0 -0.287882 10.011854 1.614642 36 1 0 2.549573 8.921497 6.592726 37 1 0 1.620455 4.619414 9.951614 38 1 0 1.221026 5.359274 12.000108 39 1 0 0.600933 6.196383 14.218107 40 1 0 0.620232 10.232780 12.714060 41 1 0 1.242717 9.382992 10.471271 42 1 0 4.653375 8.595531 4.974128 43 1 0 4.975024 6.932524 5.528061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089580 0.000000 3 F 5.668011 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801791 4.456079 4.580343 0.967078 0.000000 6 N 6.810359 5.705319 5.640096 4.204030 4.794711 7 N 6.492268 5.422930 3.637556 4.008902 4.664632 8 N 5.282177 5.490905 3.725218 2.861130 3.645674 9 N 2.604213 7.646294 4.747802 4.206347 4.261297 10 N 9.346922 14.626348 11.591757 11.720854 11.640669 11 C 7.243901 5.529236 4.883625 4.602722 5.194011 12 C 5.537006 5.655537 4.998483 3.044251 3.761828 13 C 4.246241 5.835509 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857978 1.408100 1.953898 15 C 4.543660 3.621257 2.365822 2.466284 2.532875 16 C 5.051844 2.348284 3.635280 2.791913 2.493313 17 C 6.338395 1.348791 4.094069 4.179131 3.824985 18 C 7.076410 2.374202 3.628390 5.068254 4.832797 19 C 6.738929 3.629622 2.370850 4.899400 4.859415 20 C 5.561934 4.071100 1.375056 3.771191 3.890687 21 C 2.809484 5.815087 2.875022 2.395552 2.693845 22 C 1.772462 6.665602 4.185154 2.866051 2.987150 23 C 1.683024 8.409979 6.603550 4.428532 4.370001 24 C 2.562588 8.547722 6.068234 4.898721 4.878449 25 C 3.992440 9.774593 7.074984 6.358555 6.314359 26 C 4.677101 10.846809 8.428730 7.300734 7.223184 27 C 6.056391 12.024317 9.445582 8.642174 8.556966 28 C 6.763568 12.235691 9.302492 9.136408 9.068379 29 C 6.318064 11.302944 8.099753 8.410646 8.370827 30 C 5.010610 10.045977 6.895937 7.027432 7.003656 31 C 8.187567 13.545067 10.547782 10.561274 10.485808 32 H 8.291696 5.824170 5.460084 5.620106 6.150500 33 H 4.969697 6.043892 5.590796 2.744185 3.456866 34 H 4.758971 2.556856 4.535584 2.447857 1.986704 35 H 8.070527 2.588930 4.541881 6.110715 5.812516 36 H 3.758767 6.099531 2.203552 3.376445 3.655547 37 H 2.415731 9.181343 7.671532 5.200167 5.097260 38 H 4.386445 10.879640 8.812596 7.141999 7.050385 39 H 6.740406 12.877598 10.470834 9.422692 9.321222 40 H 7.154215 11.662456 8.234213 9.044577 9.017302 41 H 4.968393 9.380523 5.957692 6.602929 6.610949 42 H 4.911493 6.233859 2.330743 3.303499 4.068048 43 H 3.880586 6.730214 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007678 6.935780 6.024826 0.000000 10 N 15.554764 14.363869 13.521818 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014113 15.524615 12 C 1.321034 2.207841 1.346899 6.787522 14.301521 13 C 3.595904 2.433411 1.441892 4.662662 12.099457 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510354 3.316381 2.958693 4.655157 12.075971 16 C 4.499800 3.863969 3.574008 5.584641 12.925237 17 C 5.218976 4.490666 4.566156 6.621971 13.711642 18 C 5.917869 4.711584 5.055305 6.866663 13.694309 19 C 5.901839 4.252472 4.626636 6.161515 12.930523 20 C 5.222018 3.514957 3.597878 5.056840 12.136701 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738014 5.838733 4.841626 1.342862 8.902522 23 C 8.440360 7.956865 6.791082 2.305574 7.773696 24 C 8.858983 8.014889 6.987429 1.337213 6.858080 25 C 10.281726 9.325373 8.352165 2.437193 5.387104 26 C 11.267725 10.484598 9.431094 3.716162 4.831590 27 C 12.588508 11.709342 10.700472 4.858431 3.508419 28 C 13.005017 11.900450 11.007397 5.060196 2.592689 29 C 12.168100 10.898853 10.104902 4.217128 3.509881 30 C 10.799340 9.576499 8.753925 2.832255 4.831355 31 C 14.409349 13.252994 12.390161 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572157 13.985484 34 H 4.316497 4.223879 3.700485 5.788918 13.148762 35 H 6.750223 5.609116 6.064391 7.794339 14.370686 36 H 6.286599 4.767125 4.184226 2.555249 9.730787 37 H 9.152136 8.850783 7.633197 3.342231 7.710916 38 H 11.107382 10.538924 9.400771 4.075532 5.629970 39 H 13.379721 12.609961 11.553317 5.821202 3.491284 40 H 12.672735 11.249901 10.561338 4.855795 3.492933 41 H 10.215303 8.838130 8.121302 2.471664 5.649576 42 H 4.206875 2.499572 2.052584 4.768009 11.974267 43 H 3.976661 3.231293 2.076978 4.542169 11.801076 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365918 3.996515 3.598221 2.565561 1.398677 17 C 4.873997 5.004512 4.741060 3.835807 2.398102 18 C 5.270300 5.757651 5.120947 4.365376 2.801596 19 C 5.105961 5.599885 4.452515 3.869121 2.433917 20 C 4.557793 4.674557 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832788 5.511579 3.558633 2.568484 3.623120 23 C 8.806755 7.150862 5.608724 4.726772 5.850217 24 C 9.018013 7.588894 5.663283 4.791092 5.769575 25 C 10.383192 9.013995 6.984050 6.162054 7.047045 26 C 11.483536 9.973581 8.098740 7.293735 8.254259 27 C 12.751981 11.297884 9.336187 8.555078 9.452114 28 C 13.025019 11.745182 9.600068 8.841483 9.607151 29 C 12.072588 10.949564 8.686548 7.940474 8.598340 30 C 10.728844 9.580177 7.345174 6.566668 7.266915 31 C 14.399535 13.153277 10.973178 10.236596 10.961731 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510351 3.770167 3.836836 2.794748 2.180994 35 H 6.058938 6.715662 6.196103 5.450860 3.887393 36 H 5.965134 5.257544 2.898516 2.195695 2.671529 37 H 9.627620 7.863179 6.518310 5.672257 6.813106 38 H 11.450046 9.802983 8.139292 7.338526 8.390991 39 H 13.614236 12.077109 10.213818 9.440720 10.382366 40 H 12.469281 11.495554 9.142881 8.436454 8.971721 41 H 10.032984 9.047062 6.716724 5.959260 6.533970 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681613 4.983574 4.278511 3.001582 22 C 4.499932 5.668786 6.090605 5.496086 4.297566 23 C 6.443789 7.635993 8.236327 7.802406 6.666594 24 C 6.553999 7.637322 8.006608 7.404614 6.311728 25 C 7.861131 8.855499 9.106020 8.442837 7.428726 26 C 8.979286 10.010536 10.355334 9.762086 8.738482 27 C 10.206603 11.175015 11.429610 10.791963 9.825509 28 C 10.447759 11.314691 11.399075 10.667040 9.783485 29 C 9.510881 10.313177 10.282499 9.478838 8.638435 30 C 8.184696 9.044020 9.080690 8.295742 7.386437 31 C 11.808070 12.627166 12.650830 11.898886 11.068175 32 H 5.022140 5.272512 5.522897 5.428707 5.117092 33 H 4.326487 5.477619 6.377168 6.269670 5.258944 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857255 4.848333 3.905028 2.692916 37 H 7.302586 8.501462 9.180704 8.817290 7.695647 38 H 9.020682 10.120576 10.603185 10.099128 9.031833 39 H 11.085690 12.078585 12.394038 11.799292 10.821073 40 H 9.929213 10.633744 10.463086 9.594563 8.846514 41 H 7.523094 8.313484 8.235885 7.376949 6.508098 42 H 4.065661 5.020356 5.102613 4.185223 2.931017 43 H 4.462674 5.698481 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024016 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988947 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476244 5.552764 4.974253 3.757488 2.422286 30 C 5.109652 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815415 9.847625 10.014190 11.360384 33 H 4.654046 5.271175 6.595630 7.207319 8.651503 34 H 3.879034 4.603665 6.250460 6.590825 7.961121 35 H 6.020370 7.086606 9.181393 8.919314 9.958136 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944459 38 H 6.206899 4.845772 2.715189 2.748220 2.168154 39 H 8.157887 6.876986 5.059204 4.653513 3.405155 40 H 6.958289 6.195210 5.919933 4.625466 3.406385 41 H 4.481717 3.781778 4.074657 2.669610 2.150343 42 H 2.694568 3.884268 6.082663 5.894698 7.090494 43 H 2.764274 3.470891 5.186828 5.365390 6.680046 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429893 2.452390 3.716967 32 H 12.492294 13.744741 13.969749 12.973692 11.643787 33 H 9.496667 10.848664 11.411926 10.726925 9.359054 34 H 8.963642 10.245816 10.627434 9.804453 8.458997 35 H 11.203615 12.232565 12.149271 11.015988 9.868421 36 H 6.254931 7.328237 7.317986 6.226439 4.926353 37 H 2.887013 4.220742 5.270104 5.310309 4.321358 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291646 9.443216 9.555963 8.539668 7.252179 43 H 7.685576 8.936911 9.298521 8.492765 7.167837 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830308 4.165823 0.000000 34 H 12.014272 5.238745 3.876448 0.000000 35 H 13.357995 6.163868 7.358642 4.263467 0.000000 36 H 8.635854 6.801138 5.435130 4.512535 5.832782 37 H 6.601865 10.683923 7.201690 6.999940 10.110651 38 H 4.578028 12.488250 9.222499 8.875673 11.479600 39 H 2.673873 14.626058 11.561757 11.056341 13.198301 40 H 2.675617 13.320578 11.359755 10.323193 11.138697 41 H 4.594959 10.902183 8.938108 7.912113 9.009887 42 H 10.879792 4.589836 3.830850 4.538327 6.140695 43 H 10.673386 5.132858 2.757832 4.520975 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610163 2.214332 0.000000 39 H 8.328858 4.661462 2.450467 0.000000 40 H 6.550767 6.335727 4.962030 4.307555 0.000000 41 H 4.118733 4.806704 4.304431 4.960358 2.477848 42 H 2.674340 7.055740 8.462788 10.374457 8.879942 43 H 3.312452 6.014269 7.645588 9.756612 9.027430 41 42 43 41 H 0.000000 42 H 6.516998 0.000000 43 H 6.661099 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049715611 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 4.44D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1923 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1780. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3206 994. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 2 cycles NFock= 2 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 -0.000000459 -0.000000095 -0.000000062 2 9 -0.000001370 0.000001012 0.000000628 3 9 0.000000292 -0.000000061 -0.000000005 4 8 -0.000000899 -0.000000044 -0.000000212 5 1 -0.000001051 0.000000203 0.000000007 6 7 -0.000001703 -0.000000669 -0.000000920 7 7 -0.000000933 -0.000000715 -0.000000537 8 7 -0.000000956 -0.000000504 -0.000000734 9 7 0.000000459 -0.000000016 0.000000175 10 7 0.000002667 0.000000194 0.000000632 11 6 -0.000001390 -0.000000500 -0.000000752 12 6 -0.000001480 -0.000000498 -0.000000590 13 6 -0.000000484 -0.000000571 -0.000000644 14 6 -0.000000460 -0.000000110 -0.000000310 15 6 -0.000000542 0.000000088 0.000000092 16 6 -0.000000973 0.000000476 0.000000214 17 6 -0.000000972 0.000000777 0.000000454 18 6 -0.000000573 0.000000714 0.000000539 19 6 -0.000000241 0.000000449 0.000000279 20 6 -0.000000205 0.000000165 0.000000102 21 6 -0.000000026 -0.000000087 -0.000000123 22 6 0.000000001 -0.000000081 0.000000087 23 6 -0.000000008 0.000000034 -0.000000014 24 6 0.000000510 -0.000000036 0.000000003 25 6 0.000000952 0.000000035 0.000000177 26 6 0.000000947 0.000000045 0.000000214 27 6 0.000001390 0.000000111 0.000000318 28 6 0.000001830 0.000000108 0.000000465 29 6 0.000001833 0.000000115 0.000000444 30 6 0.000001396 0.000000088 0.000000302 31 6 0.000002307 0.000000151 0.000000497 32 1 -0.000001483 -0.000000613 -0.000000797 33 1 -0.000001561 -0.000000618 -0.000000785 34 1 -0.000001279 0.000000482 0.000000186 35 1 -0.000000582 0.000000966 0.000000741 36 1 0.000000302 -0.000000038 -0.000000019 37 1 -0.000000103 0.000000051 -0.000000052 38 1 0.000000613 0.000000024 0.000000122 39 1 0.000001402 0.000000085 0.000000306 40 1 0.000002179 0.000000160 0.000000506 41 1 0.000001383 0.000000085 0.000000316 42 1 -0.000000192 -0.000000624 -0.000000546 43 1 -0.000000537 -0.000000739 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000027 Search for a local minimum. Step number 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 98 DE= 1.82D-11 DEPred=-1.41D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00321 0.00505 0.00613 0.00977 Eigenvalues --- 0.01125 0.01482 0.01529 0.01701 0.01788 Eigenvalues --- 0.01793 0.01830 0.01895 0.02051 0.02064 Eigenvalues --- 0.02077 0.02124 0.02131 0.02143 0.02170 Eigenvalues --- 0.02175 0.02186 0.02201 0.02221 0.02239 Eigenvalues --- 0.02317 0.02412 0.02421 0.02469 0.02504 Eigenvalues --- 0.02521 0.04123 0.04726 0.04889 0.05373 Eigenvalues --- 0.05490 0.06247 0.06655 0.07122 0.07363 Eigenvalues --- 0.07496 0.08462 0.09339 0.11425 0.12683 Eigenvalues --- 0.14734 0.15650 0.15793 0.15908 0.15988 Eigenvalues --- 0.15999 0.16006 0.16011 0.16046 0.16100 Eigenvalues --- 0.16197 0.16362 0.18648 0.20830 0.22008 Eigenvalues --- 0.22546 0.22953 0.23067 0.23530 0.23794 Eigenvalues --- 0.23923 0.24237 0.24281 0.24729 0.25029 Eigenvalues --- 0.25173 0.25304 0.25517 0.25809 0.26325 Eigenvalues --- 0.27463 0.28461 0.31669 0.33406 0.34368 Eigenvalues --- 0.34390 0.34754 0.35001 0.35232 0.35325 Eigenvalues --- 0.35356 0.35399 0.35443 0.35592 0.35801 Eigenvalues --- 0.35850 0.36012 0.36322 0.36741 0.39910 Eigenvalues --- 0.39955 0.40747 0.41231 0.41799 0.42395 Eigenvalues --- 0.42905 0.43796 0.44870 0.45562 0.45818 Eigenvalues --- 0.46521 0.46587 0.46865 0.47216 0.48725 Eigenvalues --- 0.49359 0.50572 0.51436 0.51935 0.52218 Eigenvalues --- 0.53336 0.54192 0.54252 0.55699 0.57206 Eigenvalues --- 0.59769 0.66025 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.73011979D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55683 0.44317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 -0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 -0.00000 0.00000 0.00000 2.59848 R5 1.82751 0.00000 -0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 -0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 -0.00000 0.00000 2.53764 R14 2.52697 -0.00000 -0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 -0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 -0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 -0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 -0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 0.00000 -0.00000 0.00000 -0.00000 2.58864 R31 2.60985 0.00000 -0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 -0.00000 -0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 -0.00000 -0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 -0.00000 -0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 -0.00000 0.00000 -0.00000 2.64893 R37 2.65045 0.00000 -0.00000 0.00000 -0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 -0.00000 0.00000 -0.00000 0.00000 2.04925 R40 2.64870 -0.00000 0.00000 -0.00000 0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 0.00000 2.70211 R44 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 -0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 0.00000 -0.00000 0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 0.00000 -0.00000 -0.00000 1.78766 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-0.00000 -0.00409 D95 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.641390D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190259 5.354458 7.722088 2 9 0 -0.343999 7.429804 1.434592 3 9 0 2.934387 10.161150 4.812047 4 8 0 2.704682 5.928748 5.037162 5 1 0 1.758392 5.737551 4.980416 6 7 0 5.193132 6.071979 1.651756 7 7 0 4.919356 8.139120 2.531015 8 7 0 4.746129 7.191216 3.480006 9 7 0 1.870561 7.727012 8.747128 10 7 0 -0.083958 9.144907 15.957704 11 6 0 5.185178 7.417329 1.457174 12 6 0 4.908811 5.969088 2.937722 13 6 0 4.398249 7.547527 4.833178 14 6 0 2.893231 7.321126 5.129239 15 6 0 2.002715 8.103252 4.109083 16 6 0 1.188291 7.402133 3.213849 17 6 0 0.434975 8.117610 2.294453 18 6 0 0.419870 9.513697 2.277639 19 6 0 1.253709 10.206757 3.140469 20 6 0 2.035013 9.495768 4.012566 21 6 0 2.540018 7.843624 6.467129 22 6 0 2.190731 7.122123 7.591759 23 6 0 1.766254 5.502505 9.344084 24 6 0 1.638424 6.849375 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088911 6.426559 12.139428 27 6 0 0.740239 6.891741 13.397831 28 6 0 0.569747 8.267097 13.607351 29 6 0 0.752270 9.169065 12.548980 30 6 0 1.100347 8.693408 11.295562 31 6 0 0.209361 8.751032 14.903702 32 1 0 5.387098 7.879738 0.500217 33 1 0 4.812941 5.058629 3.511158 34 1 0 1.162583 6.319541 3.176728 35 1 0 -0.287882 10.011856 1.614645 36 1 0 2.549575 8.921497 6.592726 37 1 0 1.620453 4.619414 9.951613 38 1 0 1.221034 5.359275 12.000110 39 1 0 0.600940 6.196384 14.218109 40 1 0 0.620224 10.232779 12.714058 41 1 0 1.242710 9.382992 10.471269 42 1 0 4.653377 8.595530 4.974128 43 1 0 4.975024 6.932522 5.528060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089579 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801791 4.456079 4.580343 0.967079 0.000000 6 N 6.810360 5.705320 5.640096 4.204031 4.794711 7 N 6.492268 5.422931 3.637556 4.008902 4.664632 8 N 5.282178 5.490906 3.725218 2.861130 3.645674 9 N 2.604214 7.646293 4.747802 4.206347 4.261297 10 N 9.346922 14.626346 11.591757 11.720854 11.640669 11 C 7.243902 5.529237 4.883624 4.602722 5.194011 12 C 5.537008 5.655538 4.998483 3.044251 3.761828 13 C 4.246242 5.835509 2.995724 2.351643 3.204144 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543660 3.621257 2.365822 2.466284 2.532875 16 C 5.051844 2.348283 3.635280 2.791913 2.493313 17 C 6.338395 1.348791 4.094069 4.179131 3.824985 18 C 7.076410 2.374202 3.628390 5.068254 4.832797 19 C 6.738928 3.629622 2.370850 4.899400 4.859415 20 C 5.561933 4.071099 1.375056 3.771192 3.890687 21 C 2.809484 5.815087 2.875022 2.395552 2.693845 22 C 1.772463 6.665601 4.185154 2.866052 2.987150 23 C 1.683024 8.409977 6.603550 4.428533 4.370000 24 C 2.562588 8.547720 6.068234 4.898722 4.878448 25 C 3.992440 9.774592 7.074984 6.358556 6.314359 26 C 4.677100 10.846809 8.428730 7.300734 7.223184 27 C 6.056390 12.024316 9.445582 8.642174 8.556966 28 C 6.763568 12.235688 9.302492 9.136409 9.068379 29 C 6.318064 11.302940 8.099753 8.410646 8.370826 30 C 5.010610 10.045973 6.895937 7.027432 7.003655 31 C 8.187567 13.545065 10.547782 10.561274 10.485808 32 H 8.291697 5.824172 5.460084 5.620106 6.150501 33 H 4.969699 6.043892 5.590796 2.744185 3.456866 34 H 4.758970 2.556856 4.535584 2.447857 1.986704 35 H 8.070526 2.588930 4.541881 6.110715 5.812516 36 H 3.758767 6.099530 2.203552 3.376445 3.655547 37 H 2.415731 9.181341 7.671533 5.200167 5.097260 38 H 4.386445 10.879641 8.812596 7.141999 7.050386 39 H 6.740406 12.877599 10.470834 9.422693 9.321222 40 H 7.154215 11.662451 8.234213 9.044577 9.017301 41 H 4.968393 9.380518 5.957692 6.602929 6.610947 42 H 4.911494 6.233859 2.330743 3.303499 4.068048 43 H 3.880587 6.730214 3.885990 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007678 6.935780 6.024827 0.000000 10 N 15.554765 14.363869 13.521819 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014114 15.524616 12 C 1.321034 2.207841 1.346898 6.787523 14.301521 13 C 3.595904 2.433411 1.441892 4.662663 12.099458 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510354 3.316381 2.958694 4.655156 12.075971 16 C 4.499800 3.863969 3.574008 5.584641 12.925235 17 C 5.218977 4.490667 4.566156 6.621970 13.711640 18 C 5.917870 4.711585 5.055306 6.866661 13.694307 19 C 5.901839 4.252473 4.626637 6.161514 12.930521 20 C 5.222018 3.514957 3.597878 5.056839 12.136700 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738015 5.838734 4.841626 1.342862 8.902522 23 C 8.440361 7.956865 6.791083 2.305574 7.773696 24 C 8.858984 8.014889 6.987429 1.337213 6.858080 25 C 10.281726 9.325373 8.352165 2.437193 5.387104 26 C 11.267725 10.484598 9.431094 3.716162 4.831590 27 C 12.588509 11.709341 10.700472 4.858431 3.508419 28 C 13.005018 11.900450 11.007398 5.060196 2.592689 29 C 12.168101 10.898854 10.104904 4.217128 3.509881 30 C 10.799341 9.576500 8.753926 2.832255 4.831355 31 C 14.409350 13.252995 12.390162 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572158 13.985485 34 H 4.316498 4.223879 3.700486 5.788918 13.148761 35 H 6.750224 5.609117 6.064392 7.794338 14.370683 36 H 6.286599 4.767124 4.184226 2.555249 9.730787 37 H 9.152137 8.850784 7.633198 3.342231 7.710916 38 H 11.107382 10.538923 9.400770 4.075532 5.629970 39 H 13.379721 12.609961 11.553317 5.821202 3.491284 40 H 12.672737 11.249903 10.561340 4.855795 3.492933 41 H 10.215304 8.838132 8.121304 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768009 11.974268 43 H 3.976661 3.231293 2.076979 4.542170 11.801077 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365919 3.996516 3.598222 2.565561 1.398677 17 C 4.873998 5.004513 4.741061 3.835807 2.398102 18 C 5.270301 5.757652 5.120947 4.365376 2.801596 19 C 5.105961 5.599885 4.452516 3.869121 2.433917 20 C 4.557793 4.674557 3.170794 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832788 5.511580 3.558634 2.568484 3.623120 23 C 8.806756 7.150863 5.608724 4.726772 5.850217 24 C 9.018013 7.588895 5.663284 4.791092 5.769574 25 C 10.383192 9.013996 6.984051 6.162054 7.047045 26 C 11.483536 9.973582 8.098740 7.293735 8.254258 27 C 12.751981 11.297884 9.336187 8.555078 9.452113 28 C 13.025019 11.745183 9.600069 8.841483 9.607150 29 C 12.072589 10.949565 8.686550 7.940475 8.598338 30 C 10.728845 9.580179 7.345176 6.566668 7.266914 31 C 14.399536 13.153278 10.973179 10.236596 10.961730 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510352 3.770168 3.836836 2.794748 2.180994 35 H 6.058940 6.715663 6.196103 5.450860 3.887393 36 H 5.965134 5.257544 2.898516 2.195695 2.671528 37 H 9.627622 7.863180 6.518311 5.672257 6.813106 38 H 11.450045 9.802982 8.139291 7.338526 8.390992 39 H 13.614235 12.077109 10.213818 9.440720 10.382366 40 H 12.469282 11.495556 9.142883 8.436454 8.971720 41 H 10.032985 9.047064 6.716727 5.959260 6.533969 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550480 4.681613 4.983573 4.278510 3.001582 22 C 4.499932 5.668785 6.090604 5.496086 4.297565 23 C 6.443788 7.635992 8.236326 7.802405 6.666594 24 C 6.553998 7.637321 8.006607 7.404613 6.311727 25 C 7.861130 8.855497 9.106018 8.442836 7.428725 26 C 8.979286 10.010536 10.355334 9.762086 8.738481 27 C 10.206603 11.175014 11.429610 10.791962 9.825508 28 C 10.447758 11.314689 11.399073 10.667038 9.783484 29 C 9.510879 10.313174 10.282495 9.478835 8.638433 30 C 8.184694 9.044016 9.080687 8.295739 7.386435 31 C 11.808068 12.627164 12.650828 11.898884 11.068174 32 H 5.022140 5.272513 5.522898 5.428707 5.117092 33 H 4.326488 5.477620 6.377168 6.269670 5.258945 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848332 3.905028 2.692915 37 H 7.302585 8.501461 9.180702 8.817289 7.695647 38 H 9.020683 10.120577 10.603185 10.099128 9.031833 39 H 11.085691 12.078585 12.394038 11.799292 10.821073 40 H 9.929210 10.633740 10.463081 9.594560 8.846512 41 H 7.523091 8.313480 8.235880 7.376946 6.508096 42 H 4.065661 5.020356 5.102613 4.185224 2.931017 43 H 4.462674 5.698481 6.162559 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024016 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552763 4.974253 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815416 9.847626 10.014190 11.360384 33 H 4.654046 5.271176 6.595632 7.207320 8.651504 34 H 3.879033 4.603664 6.250460 6.590824 7.961120 35 H 6.020370 7.086605 9.181391 8.919312 9.958133 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486786 1.081757 2.241121 2.944458 38 H 6.206899 4.845772 2.715190 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958289 6.195210 5.919933 4.625466 3.406385 41 H 4.481718 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884269 6.082664 5.894698 7.090494 43 H 2.764275 3.470892 5.186829 5.365391 6.680047 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429893 2.452390 3.716967 32 H 12.492293 13.744741 13.969750 12.973692 11.643787 33 H 9.496667 10.848664 11.411927 10.726927 9.359056 34 H 8.963642 10.245816 10.627433 9.804451 8.458995 35 H 11.203614 12.232564 12.149268 11.015983 9.868416 36 H 6.254931 7.328237 7.317986 6.226440 4.926353 37 H 2.887013 4.220742 5.270104 5.310309 4.321358 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291645 9.443215 9.555964 8.539669 7.252181 43 H 7.685576 8.936911 9.298522 8.492767 7.167840 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830310 4.165823 0.000000 34 H 12.014271 5.238746 3.876449 0.000000 35 H 13.357992 6.163869 7.358642 4.263467 0.000000 36 H 8.635854 6.801138 5.435130 4.512535 5.832781 37 H 6.601865 10.683924 7.201691 6.999939 10.110649 38 H 4.578028 12.488249 9.222499 8.875675 11.479600 39 H 2.673873 14.626058 11.561758 11.056342 13.198300 40 H 2.675617 13.320579 11.359757 10.323190 11.138691 41 H 4.594959 10.902184 8.938110 7.912110 9.009881 42 H 10.879793 4.589836 3.830850 4.538327 6.140696 43 H 10.673387 5.132858 2.757832 4.520975 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610162 2.214332 0.000000 39 H 8.328858 4.661462 2.450467 0.000000 40 H 6.550768 6.335726 4.962030 4.307555 0.000000 41 H 4.118733 4.806704 4.304431 4.960358 2.477848 42 H 2.674340 7.055741 8.462786 10.374455 8.879945 43 H 3.312452 6.014270 7.645586 9.756611 9.027433 41 42 43 41 H 0.000000 42 H 6.517001 0.000000 43 H 6.661103 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149177 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6049593181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1699. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3216. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2848 1373. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 5 cycles NFock= 5 Conv=0.64D-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 -0.000000435 -0.000000019 -0.000000158 2 9 -0.000001397 0.000000991 0.000000598 3 9 0.000000190 -0.000000150 -0.000000091 4 8 -0.000000959 -0.000000078 -0.000000222 5 1 -0.000000981 0.000000225 0.000000005 6 7 -0.000001740 -0.000000570 -0.000000761 7 7 -0.000000906 -0.000000489 -0.000000703 8 7 -0.000000952 -0.000000594 -0.000000629 9 7 0.000000497 0.000000008 0.000000042 10 7 0.000002669 0.000000193 0.000000629 11 6 -0.000001387 -0.000000651 -0.000000750 12 6 -0.000001426 -0.000000665 -0.000000831 13 6 -0.000000540 -0.000000531 -0.000000506 14 6 -0.000000545 -0.000000143 -0.000000148 15 6 -0.000000533 0.000000261 0.000000053 16 6 -0.000000964 0.000000455 0.000000228 17 6 -0.000000990 0.000000709 0.000000448 18 6 -0.000000569 0.000000778 0.000000526 19 6 -0.000000127 0.000000370 0.000000407 20 6 -0.000000148 0.000000234 0.000000130 21 6 -0.000000038 -0.000000076 -0.000000059 22 6 0.000000060 -0.000000031 -0.000000112 23 6 -0.000000006 -0.000000014 0.000000012 24 6 0.000000466 0.000000009 0.000000151 25 6 0.000000937 0.000000048 0.000000225 26 6 0.000000952 0.000000057 0.000000182 27 6 0.000001395 0.000000044 0.000000303 28 6 0.000001845 0.000000128 0.000000399 29 6 0.000001847 0.000000145 0.000000394 30 6 0.000001395 0.000000071 0.000000322 31 6 0.000002280 0.000000181 0.000000593 32 1 -0.000001493 -0.000000604 -0.000000760 33 1 -0.000001562 -0.000000577 -0.000000777 34 1 -0.000001280 0.000000469 0.000000184 35 1 -0.000000613 0.000000974 0.000000714 36 1 0.000000307 -0.000000115 -0.000000027 37 1 -0.000000114 -0.000000022 0.000000003 38 1 0.000000600 0.000000013 0.000000120 39 1 0.000001383 0.000000079 0.000000323 40 1 0.000002191 0.000000151 0.000000518 41 1 0.000001396 0.000000089 0.000000319 42 1 -0.000000183 -0.000000610 -0.000000567 43 1 -0.000000523 -0.000000742 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000755 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 0.000000017 Search for a local minimum. Step number 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 99 Trust test= 0.00D+00 RLast= 9.09D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00328 0.00502 0.00652 0.00978 Eigenvalues --- 0.01140 0.01485 0.01529 0.01702 0.01787 Eigenvalues --- 0.01814 0.01836 0.01893 0.02053 0.02065 Eigenvalues --- 0.02083 0.02123 0.02132 0.02140 0.02171 Eigenvalues --- 0.02175 0.02184 0.02202 0.02217 0.02236 Eigenvalues --- 0.02318 0.02415 0.02420 0.02473 0.02505 Eigenvalues --- 0.02520 0.04114 0.04728 0.04893 0.05384 Eigenvalues --- 0.05494 0.06312 0.06659 0.07140 0.07367 Eigenvalues --- 0.07491 0.08462 0.09350 0.11454 0.12693 Eigenvalues --- 0.14761 0.15654 0.15818 0.15906 0.15991 Eigenvalues --- 0.15999 0.16006 0.16010 0.16045 0.16103 Eigenvalues --- 0.16191 0.16387 0.18676 0.20979 0.22011 Eigenvalues --- 0.22545 0.22970 0.23070 0.23518 0.23793 Eigenvalues --- 0.23927 0.24238 0.24276 0.24735 0.25015 Eigenvalues --- 0.25175 0.25305 0.25519 0.25809 0.26299 Eigenvalues --- 0.27477 0.28459 0.31661 0.33463 0.34357 Eigenvalues --- 0.34413 0.34750 0.35001 0.35232 0.35324 Eigenvalues --- 0.35357 0.35399 0.35442 0.35592 0.35799 Eigenvalues --- 0.35847 0.36017 0.36276 0.36715 0.39904 Eigenvalues --- 0.39997 0.40583 0.41211 0.41816 0.42394 Eigenvalues --- 0.42961 0.43866 0.44880 0.45563 0.45806 Eigenvalues --- 0.46505 0.46546 0.46891 0.47213 0.48719 Eigenvalues --- 0.49373 0.50546 0.51468 0.51815 0.52193 Eigenvalues --- 0.53331 0.54182 0.54262 0.55700 0.57227 Eigenvalues --- 0.59786 0.66042 1.26462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.42469737D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.94774808D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18045 R3 2.54885 0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 0.00000 0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 -0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04422 0.00000 0.00000 0.00000 0.00000 2.04423 R35 2.78023 0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 -0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 0.00000 0.00000 0.00000 0.00000 1.95679 A24 1.93388 -0.00000 0.00000 0.00000 0.00000 1.93388 A25 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A26 1.85190 0.00000 0.00000 -0.00000 -0.00000 1.85190 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A29 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 -0.00000 0.00000 0.00000 0.00000 2.07354 A31 2.13718 -0.00000 0.00000 0.00000 0.00000 2.13718 A32 2.07109 0.00000 0.00000 -0.00000 -0.00000 2.07109 A33 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12882 -0.00000 0.00000 -0.00000 -0.00000 2.12882 A36 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 0.00000 0.00000 0.00000 0.00000 2.14214 A39 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 A40 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A44 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 A45 2.01183 0.00000 0.00000 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2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A65 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A66 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A68 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A69 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A72 2.09744 -0.00000 0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 0.00000 0.00000 3.08056 D3 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D4 3.13672 -0.00000 0.00000 0.00000 0.00000 3.13672 D5 -2.88444 0.00000 0.00000 0.00000 0.00000 -2.88444 D6 -0.78186 -0.00000 0.00000 0.00000 0.00000 -0.78185 D7 1.29855 0.00000 0.00000 -0.00000 -0.00000 1.29854 D8 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D9 3.13606 0.00000 0.00000 -0.00000 -0.00000 3.13606 D10 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D11 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D12 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D13 -3.11439 0.00000 0.00000 0.00000 0.00000 -3.11438 D14 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D15 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D16 0.00545 0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13795 -0.00000 0.00000 -0.00000 -0.00000 -3.13795 D18 3.11282 -0.00000 0.00000 -0.00000 -0.00000 3.11281 D19 -0.03058 -0.00000 0.00000 -0.00000 -0.00000 -0.03058 D20 1.78150 -0.00000 0.00000 0.00000 0.00000 1.78150 D21 -0.33489 -0.00000 0.00000 0.00000 0.00000 -0.33489 D22 -2.41204 0.00000 0.00000 0.00000 0.00000 -2.41204 D23 -1.32248 -0.00000 0.00000 0.00000 0.00000 -1.32248 D24 2.84432 -0.00000 0.00000 0.00000 0.00000 2.84432 D25 0.76717 0.00000 0.00000 0.00000 0.00000 0.76717 D26 0.01008 -0.00000 0.00000 -0.00000 -0.00000 0.01008 D27 -3.07963 -0.00000 0.00000 -0.00000 -0.00000 -3.07963 D28 -0.00883 0.00000 0.00000 0.00000 0.00000 -0.00882 D29 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D30 1.14124 -0.00000 0.00000 0.00000 0.00000 1.14124 D31 -0.97579 0.00000 0.00000 0.00000 0.00000 -0.97579 D32 -3.02513 -0.00000 0.00000 0.00000 0.00000 -3.02513 D33 -3.05036 -0.00000 0.00000 0.00000 0.00000 -3.05035 D34 1.11580 0.00000 0.00000 0.00000 0.00000 1.11580 D35 -0.93354 -0.00000 0.00000 0.00000 0.00000 -0.93354 D36 -0.96168 -0.00000 0.00000 0.00000 0.00000 -0.96168 D37 -3.07872 0.00000 0.00000 0.00000 0.00000 -3.07872 D38 1.15513 -0.00000 0.00000 0.00000 0.00000 1.15513 D39 -0.04201 0.00000 0.00000 0.00000 0.00000 -0.04201 D40 -3.12981 0.00000 0.00000 0.00000 0.00000 -3.12981 D41 2.00260 0.00000 0.00000 0.00000 0.00000 2.00260 D42 -1.08520 0.00000 0.00000 0.00000 0.00000 -1.08520 D43 -2.18309 -0.00000 0.00000 0.00000 0.00000 -2.18309 D44 1.01229 -0.00000 0.00000 0.00000 0.00000 1.01229 D45 0.11203 -0.00000 0.00000 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0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 -0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 -0.00000 0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12301 -0.00000 0.00000 0.00001 0.00001 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D77 -3.13072 0.00000 0.00000 -0.00001 -0.00001 -3.13073 D78 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D79 -3.08415 -0.00000 0.00000 -0.00006 -0.00006 -3.08421 D80 0.05774 -0.00000 0.00000 -0.00006 -0.00006 0.05768 D81 0.06795 -0.00000 0.00000 -0.00006 -0.00006 0.06789 D82 -3.07334 -0.00000 0.00000 -0.00006 -0.00006 -3.07340 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D85 0.00241 0.00000 0.00000 -0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 0.00000 -0.00001 -0.00001 -3.13427 D87 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13598 0.00000 0.00000 0.00001 0.00001 3.13599 D94 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.237060D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190285 5.354456 7.722093 2 9 0 -0.344011 7.429776 1.434611 3 9 0 2.934377 10.161150 4.812043 4 8 0 2.704702 5.928746 5.037166 5 1 0 1.758414 5.737542 4.980424 6 7 0 5.193133 6.071998 1.651746 7 7 0 4.919347 8.139136 2.531007 8 7 0 4.746131 7.191230 3.479999 9 7 0 1.870569 7.727010 8.747129 10 7 0 -0.083975 9.144916 15.957695 11 6 0 5.185169 7.417348 1.457164 12 6 0 4.908820 5.969104 2.937712 13 6 0 4.398256 7.547538 4.833173 14 6 0 2.893241 7.321126 5.129241 15 6 0 2.002714 8.103244 4.109088 16 6 0 1.188289 7.402118 3.213860 17 6 0 0.434964 8.117588 2.294467 18 6 0 0.419849 9.513676 2.277651 19 6 0 1.253688 10.206742 3.140476 20 6 0 2.035002 9.495760 4.012568 21 6 0 2.540028 7.843623 6.467131 22 6 0 2.190745 7.122121 7.591762 23 6 0 1.766274 5.502502 9.344088 24 6 0 1.638433 6.849373 9.728967 25 6 0 1.271642 7.319078 11.074098 26 6 0 1.088843 6.426555 12.139413 27 6 0 0.740166 6.891739 13.397813 28 6 0 0.569739 8.267101 13.607347 29 6 0 0.752331 9.169073 12.548990 30 6 0 1.100413 8.693413 11.295575 31 6 0 0.209347 8.751039 14.903695 32 1 0 5.387081 7.879758 0.500206 33 1 0 4.812959 5.058644 3.511148 34 1 0 1.162588 6.319525 3.176741 35 1 0 -0.287911 10.011829 1.614661 36 1 0 2.549579 8.921496 6.592727 37 1 0 1.620481 4.619411 9.951618 38 1 0 1.220910 5.359265 12.000084 39 1 0 0.600811 6.196379 14.218079 40 1 0 0.620336 10.232792 12.714078 41 1 0 1.242829 9.383000 10.471293 42 1 0 4.653376 8.595542 4.974122 43 1 0 4.975039 6.932536 5.528051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089572 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801788 4.456078 4.580343 0.967078 0.000000 6 N 6.810366 5.705320 5.640091 4.204031 4.794711 7 N 6.492272 5.422935 3.637550 4.008904 4.664633 8 N 5.282183 5.490908 3.725214 2.861131 3.645674 9 N 2.604213 7.646282 4.747802 4.206347 4.261294 10 N 9.346924 14.626322 11.591753 11.720854 11.640665 11 C 7.243906 5.529240 4.883618 4.602723 5.194011 12 C 5.537014 5.655538 4.998479 3.044252 3.761828 13 C 4.246246 5.835510 2.995723 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543657 3.621257 2.365822 2.466284 2.532875 16 C 5.051839 2.348283 3.635280 2.791913 2.493312 17 C 6.338389 1.348791 4.094069 4.179131 3.824984 18 C 7.076404 2.374202 3.628390 5.068254 4.832797 19 C 6.738925 3.629622 2.370850 4.899400 4.859414 20 C 5.561931 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815084 2.875023 2.395552 2.693844 22 C 1.772462 6.665594 4.185155 2.866052 2.987148 23 C 1.683024 8.409965 6.603551 4.428534 4.369997 24 C 2.562588 8.547706 6.068235 4.898722 4.878445 25 C 3.992441 9.774574 7.074983 6.358556 6.314355 26 C 4.677102 10.846765 8.428733 7.300735 7.223171 27 C 6.056392 12.024273 9.445584 8.642175 8.556953 28 C 6.763570 12.235667 9.302489 9.136409 9.068375 29 C 6.318065 11.302943 8.099746 8.410646 8.370830 30 C 5.010611 10.045981 6.895931 7.027432 7.003661 31 C 8.187569 13.545041 10.547778 10.561275 10.485803 32 H 8.291701 5.824175 5.460077 5.620107 6.150501 33 H 4.969706 6.043891 5.590793 2.744185 3.456865 34 H 4.758965 2.556856 4.535584 2.447857 1.986702 35 H 8.070520 2.588931 4.541881 6.110715 5.812515 36 H 3.758767 6.099529 2.203553 3.376445 3.655547 37 H 2.415730 9.181328 7.671533 5.200167 5.097256 38 H 4.386447 10.879578 8.812605 7.142001 7.050365 39 H 6.740408 12.877539 10.470838 9.422693 9.321204 40 H 7.154216 11.662471 8.234201 9.044577 9.017311 41 H 4.968393 9.380552 5.957681 6.602929 6.610963 42 H 4.911497 6.233862 2.330742 3.303499 4.068048 43 H 3.880594 6.730215 3.885989 2.530413 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007681 6.935782 6.024830 0.000000 10 N 15.554771 14.363871 13.521824 7.604141 0.000000 11 C 1.359372 1.320901 2.082244 8.014115 15.524618 12 C 1.321034 2.207841 1.346899 6.787527 14.301529 13 C 3.595904 2.433411 1.441892 4.662667 12.099463 14 C 4.352333 3.394859 2.483964 3.781496 11.377409 15 C 4.510352 3.316381 2.958693 4.655152 12.075961 16 C 4.499800 3.863972 3.574010 5.584633 12.925221 17 C 5.218976 4.490670 4.566157 6.621961 13.711619 18 C 5.917867 4.711585 5.055306 6.866652 13.694285 19 C 5.901835 4.252471 4.626635 6.161508 12.930504 20 C 5.222013 3.514954 3.597876 5.056835 12.136689 21 C 5.776293 4.608856 3.770340 2.379110 9.932249 22 C 6.738017 5.838735 4.841629 1.342862 8.902522 23 C 8.440369 7.956870 6.791089 2.305574 7.773699 24 C 8.858990 8.014893 6.987436 1.337213 6.858080 25 C 10.281733 9.325377 8.352171 2.437192 5.387105 26 C 11.267745 10.484615 9.431116 3.716163 4.831590 27 C 12.588527 11.709357 10.700491 4.858431 3.508419 28 C 13.005024 11.900452 11.007403 5.060195 2.592689 29 C 12.168095 10.898843 10.104895 4.217126 3.509881 30 C 10.799334 9.576488 8.753916 2.832252 4.831356 31 C 14.409356 13.252996 12.390167 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445882 33 H 2.151464 3.234414 2.133861 6.572163 13.985496 34 H 4.316500 4.223884 3.700488 5.788910 13.148747 35 H 6.750222 5.609119 6.064392 7.794327 14.370656 36 H 6.286598 4.767122 4.184225 2.555249 9.730784 37 H 9.152144 8.850788 7.633204 3.342231 7.710922 38 H 11.107415 10.538954 9.400805 4.075536 5.629970 39 H 13.379747 12.609984 11.553345 5.821203 3.491284 40 H 12.672722 11.249881 10.561321 4.855791 3.492933 41 H 10.215285 8.838106 8.121279 2.471660 5.649576 42 H 4.206875 2.499571 2.052584 4.768013 11.974272 43 H 3.976662 3.231294 2.076979 4.542178 11.801089 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198949 3.791059 2.563538 1.563796 0.000000 16 C 4.365920 3.996516 3.598223 2.565561 1.398677 17 C 4.873998 5.004512 4.741062 3.835808 2.398103 18 C 5.270300 5.757650 5.120948 4.365376 2.801596 19 C 5.105957 5.599882 4.452516 3.869121 2.433917 20 C 4.557789 4.674553 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492086 1.479092 2.432381 22 C 6.832790 5.511583 3.558637 2.568484 3.623117 23 C 8.806761 7.150871 5.608730 4.726773 5.850213 24 C 9.018018 7.588902 5.663290 4.791093 5.769569 25 C 10.383196 9.014004 6.984057 6.162054 7.047038 26 C 11.483553 9.973604 8.098763 7.293739 8.254245 27 C 12.751997 11.297905 9.336207 8.555080 9.452100 28 C 13.025022 11.745191 9.600075 8.841482 9.607142 29 C 12.072580 10.949560 8.686540 7.940471 8.598336 30 C 10.728834 9.580172 7.345164 6.566664 7.266914 31 C 14.399538 13.153286 10.973184 10.236595 10.961721 32 H 1.081832 3.133811 4.456764 5.287653 4.952567 33 H 3.149742 1.080257 2.848565 3.379699 4.186240 34 H 4.510356 3.770169 3.836838 2.794748 2.180994 35 H 6.058939 6.715661 6.196104 5.450860 3.887393 36 H 5.965132 5.257544 2.898516 2.195695 2.671528 37 H 9.627627 7.863187 6.518316 5.672257 6.813102 38 H 11.450075 9.803018 8.139330 7.338534 8.390975 39 H 13.614259 12.077138 10.213848 9.440724 10.382349 40 H 12.469263 11.495541 9.142862 8.436447 8.971722 41 H 10.032963 9.047044 6.716698 5.959253 6.533976 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550478 4.681611 4.983571 4.278509 3.001581 22 C 4.499927 5.668779 6.090598 5.496082 4.297563 23 C 6.443780 7.635982 8.236316 7.802398 6.666590 24 C 6.553989 7.637309 8.006595 7.404605 6.311723 25 C 7.861119 8.855483 9.106003 8.442825 7.428719 26 C 8.979260 10.010500 10.355299 9.762062 8.738469 27 C 10.206577 11.174979 11.429574 10.791938 9.825495 28 C 10.447744 11.314670 11.399053 10.667023 9.783474 29 C 9.510880 10.313175 10.282495 9.478832 8.638429 30 C 8.184697 9.044022 9.080691 8.295740 7.386433 31 C 11.808054 12.627145 12.650807 11.898867 11.068164 32 H 5.022142 5.272514 5.522897 5.428703 5.117087 33 H 4.326486 5.477618 6.377166 6.269667 5.258942 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946943 4.857253 4.848331 3.905027 2.692915 37 H 7.302577 8.501451 9.180693 8.817282 7.695643 38 H 9.020646 10.120527 10.603138 10.099098 9.031819 39 H 11.085656 12.078538 12.393992 11.799261 10.821057 40 H 9.929220 10.633755 10.463094 9.594565 8.846511 41 H 7.523110 8.313507 8.235905 7.376960 6.508101 42 H 4.065663 5.020358 5.102615 4.185225 2.931018 43 H 4.462674 5.698482 6.162559 5.501763 4.184570 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024019 4.730659 3.021031 2.508202 1.401752 27 C 7.223569 5.988948 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220161 4.265430 2.794416 29 C 6.476240 5.552762 4.974255 3.757488 2.422286 30 C 5.109648 4.168455 3.799155 2.478752 1.402557 31 C 8.799493 7.748785 6.624668 5.695299 4.224309 32 H 6.611445 7.815416 9.847631 10.014194 11.360387 33 H 4.654047 5.271180 6.595641 7.207329 8.651514 34 H 3.879031 4.603659 6.250451 6.590814 7.961109 35 H 6.020367 7.086599 9.181380 8.919298 9.958115 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241121 2.944462 38 H 6.206906 4.845776 2.715190 2.748222 2.168154 39 H 8.157890 6.876988 5.059205 4.653514 3.405155 40 H 6.958282 6.195207 5.919936 4.625466 3.406385 41 H 4.481709 3.781775 4.074659 2.669610 2.150343 42 H 2.694568 3.884271 6.082669 5.894704 7.090500 43 H 2.764277 3.470898 5.186840 5.365402 6.680060 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492309 13.744754 13.969751 12.973682 11.643777 33 H 9.496692 10.848688 11.411938 10.726924 9.359051 34 H 8.963615 10.245789 10.627420 9.804453 8.459000 35 H 11.203573 12.232521 12.149244 11.015983 9.868422 36 H 6.254934 7.328239 7.317984 6.226433 4.926346 37 H 2.887015 4.220746 5.270109 5.310315 4.321363 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291670 9.443238 9.555969 8.539655 7.252165 43 H 7.685612 8.936944 9.298534 8.492758 7.167826 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830320 4.165822 0.000000 34 H 12.014257 5.238750 3.876449 0.000000 35 H 13.357966 6.163868 7.358640 4.263467 0.000000 36 H 8.635851 6.801135 5.435130 4.512533 5.832780 37 H 6.601871 10.683928 7.201700 6.999930 10.110637 38 H 4.578028 12.488277 9.222539 8.875635 11.479543 39 H 2.673873 14.626078 11.561790 11.056307 13.198243 40 H 2.675617 13.320559 11.359745 10.323202 11.138707 41 H 4.594959 10.902161 8.938092 7.912130 9.009912 42 H 10.879797 4.589836 3.830850 4.538329 6.140698 43 H 10.673399 5.132858 2.757833 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610171 2.214329 0.000000 39 H 8.328862 4.661464 2.450466 0.000000 40 H 6.550757 6.335733 4.962030 4.307555 0.000000 41 H 4.118720 4.806710 4.304431 4.960357 2.477848 42 H 2.674339 7.055745 8.462828 10.374488 8.879917 43 H 3.312453 6.014279 7.645644 9.756658 9.027408 41 42 43 41 H 0.000000 42 H 6.516963 0.000000 43 H 6.661066 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149174 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6051483129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000057 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2169 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1376. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2852 1376. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000434 -0.000000043 -0.000000141 2 9 -0.000001382 0.000001005 0.000000621 3 9 0.000000261 -0.000000093 -0.000000038 4 8 -0.000000942 -0.000000041 -0.000000203 5 1 -0.000001005 0.000000206 -0.000000007 6 7 -0.000001708 -0.000000594 -0.000000817 7 7 -0.000000932 -0.000000596 -0.000000649 8 7 -0.000000938 -0.000000572 -0.000000608 9 7 0.000000503 0.000000014 0.000000037 10 7 0.000002666 0.000000191 0.000000621 11 6 -0.000001379 -0.000000617 -0.000000767 12 6 -0.000001465 -0.000000575 -0.000000785 13 6 -0.000000522 -0.000000523 -0.000000558 14 6 -0.000000479 -0.000000133 -0.000000152 15 6 -0.000000568 0.000000197 0.000000047 16 6 -0.000000966 0.000000466 0.000000232 17 6 -0.000000965 0.000000743 0.000000448 18 6 -0.000000565 0.000000759 0.000000547 19 6 -0.000000192 0.000000402 0.000000322 20 6 -0.000000212 0.000000171 0.000000099 21 6 -0.000000042 -0.000000114 -0.000000067 22 6 0.000000029 -0.000000030 -0.000000024 23 6 -0.000000026 -0.000000047 0.000000012 24 6 0.000000479 0.000000031 0.000000071 25 6 0.000000943 0.000000062 0.000000230 26 6 0.000000943 0.000000030 0.000000237 27 6 0.000001395 0.000000105 0.000000325 28 6 0.000001835 0.000000116 0.000000420 29 6 0.000001827 0.000000115 0.000000435 30 6 0.000001390 0.000000109 0.000000315 31 6 0.000002305 0.000000158 0.000000526 32 1 -0.000001486 -0.000000605 -0.000000778 33 1 -0.000001564 -0.000000597 -0.000000768 34 1 -0.000001280 0.000000481 0.000000179 35 1 -0.000000592 0.000000964 0.000000729 36 1 0.000000315 -0.000000105 -0.000000037 37 1 -0.000000100 -0.000000013 0.000000001 38 1 0.000000611 0.000000013 0.000000108 39 1 0.000001395 0.000000089 0.000000308 40 1 0.000002178 0.000000152 0.000000508 41 1 0.000001385 0.000000083 0.000000308 42 1 -0.000000182 -0.000000626 -0.000000561 43 1 -0.000000536 -0.000000737 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000754 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 0.000000013 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 100 DE= 1.29D-10 DEPred=-3.24D-12 R=-3.99D+01 Trust test=-3.99D+01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00042 0.00330 0.00504 0.00624 0.00975 Eigenvalues --- 0.01128 0.01483 0.01529 0.01702 0.01788 Eigenvalues --- 0.01801 0.01832 0.01894 0.02052 0.02065 Eigenvalues --- 0.02079 0.02124 0.02132 0.02143 0.02171 Eigenvalues --- 0.02175 0.02185 0.02201 0.02220 0.02238 Eigenvalues --- 0.02318 0.02414 0.02421 0.02469 0.02505 Eigenvalues --- 0.02520 0.04122 0.04729 0.04892 0.05385 Eigenvalues --- 0.05492 0.06259 0.06656 0.07123 0.07365 Eigenvalues --- 0.07491 0.08462 0.09343 0.11401 0.12685 Eigenvalues --- 0.14776 0.15654 0.15796 0.15904 0.15990 Eigenvalues --- 0.15999 0.16006 0.16010 0.16046 0.16101 Eigenvalues --- 0.16197 0.16367 0.18668 0.20837 0.22009 Eigenvalues --- 0.22548 0.22954 0.23068 0.23531 0.23797 Eigenvalues --- 0.23927 0.24241 0.24280 0.24730 0.25025 Eigenvalues --- 0.25175 0.25308 0.25523 0.25810 0.26319 Eigenvalues --- 0.27470 0.28460 0.31671 0.33424 0.34363 Eigenvalues --- 0.34377 0.34751 0.35000 0.35232 0.35324 Eigenvalues --- 0.35357 0.35396 0.35442 0.35593 0.35795 Eigenvalues --- 0.35851 0.36011 0.36312 0.36734 0.39908 Eigenvalues --- 0.39986 0.40716 0.41237 0.41809 0.42394 Eigenvalues --- 0.42931 0.43827 0.44874 0.45562 0.45806 Eigenvalues --- 0.46520 0.46558 0.46870 0.47204 0.48727 Eigenvalues --- 0.49355 0.50568 0.51480 0.51977 0.52193 Eigenvalues --- 0.53329 0.54198 0.54258 0.55696 0.57218 Eigenvalues --- 0.59770 0.66031 1.26471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.35537686D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.24770371D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 -0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04423 0.00000 0.00000 -0.00000 -0.00000 2.04423 R35 2.78023 0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 -0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A23 1.95679 0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93388 0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A26 1.85190 -0.00000 0.00000 0.00000 0.00000 1.85190 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 -0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 0.00000 0.00000 0.00000 0.00000 2.14214 A39 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 A40 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 A45 2.01183 -0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 0.00000 0.00000 0.00000 0.00000 1.96698 A47 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A49 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A51 2.23415 0.00000 0.00000 -0.00000 -0.00000 2.23415 A52 1.99518 0.00000 0.00000 0.00000 0.00000 1.99519 A53 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A54 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 A55 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A56 2.08019 -0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A58 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A59 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A60 2.06866 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.09503 0.00000 0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 -0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A73 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08056 -0.00000 0.00000 -0.00000 -0.00000 3.08055 D3 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D4 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D5 -2.88444 0.00000 0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78185 0.00000 0.00000 -0.00000 -0.00000 -0.78186 D7 1.29854 -0.00000 0.00000 0.00000 0.00000 1.29855 D8 0.00209 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0.00000 0.01008 D27 -3.07963 0.00000 0.00000 0.00000 0.00000 -3.07963 D28 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00883 D29 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 1.14124 -0.00000 0.00000 -0.00000 -0.00000 1.14124 D31 -0.97579 -0.00000 0.00000 -0.00000 -0.00000 -0.97579 D32 -3.02513 -0.00000 0.00000 -0.00000 -0.00000 -3.02514 D33 -3.05035 0.00000 0.00000 -0.00000 -0.00000 -3.05036 D34 1.11580 -0.00000 0.00000 -0.00000 -0.00000 1.11579 D35 -0.93354 0.00000 0.00000 -0.00000 -0.00000 -0.93355 D36 -0.96168 0.00000 0.00000 -0.00000 -0.00000 -0.96168 D37 -3.07872 -0.00000 0.00000 -0.00000 -0.00000 -3.07872 D38 1.15513 0.00000 0.00000 -0.00000 -0.00000 1.15513 D39 -0.04201 0.00000 0.00000 -0.00000 -0.00000 -0.04201 D40 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D41 2.00260 -0.00000 0.00000 -0.00000 -0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 -0.00000 -0.00000 -2.18309 D44 1.01229 0.00000 0.00000 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D63 -3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 0.00000 0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 -0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 -0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 0.00000 0.00000 -0.03856 D71 0.07740 0.00000 0.00000 -0.00000 -0.00000 0.07740 D72 -3.12300 0.00000 0.00000 -0.00001 -0.00001 -3.12301 D73 -3.06783 0.00000 0.00000 -0.00000 -0.00000 -3.06783 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13073 -0.00000 0.00000 0.00001 0.00001 -3.13072 D78 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D79 -3.08421 0.00000 0.00000 0.00006 0.00006 -3.08415 D80 0.05768 0.00000 0.00000 0.00006 0.00006 0.05775 D81 0.06789 0.00000 0.00000 0.00007 0.00007 0.06795 D82 -3.07340 0.00000 0.00000 0.00006 0.00006 -3.07334 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00763 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 0.00001 0.00001 -3.13427 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13599 0.00000 0.00000 -0.00001 -0.00001 3.13598 D94 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-3.775046D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190259 5.354459 7.722087 2 9 0 -0.343998 7.429806 1.434589 3 9 0 2.934387 10.161151 4.812047 4 8 0 2.704680 5.928749 5.037162 5 1 0 1.758390 5.737552 4.980416 6 7 0 5.193133 6.071977 1.651759 7 7 0 4.919356 8.139118 2.531015 8 7 0 4.746128 7.191215 3.480007 9 7 0 1.870560 7.727013 8.747128 10 7 0 -0.083957 9.144905 15.957705 11 6 0 5.185179 7.417326 1.457175 12 6 0 4.908811 5.969086 2.937724 13 6 0 4.398248 7.547528 4.833179 14 6 0 2.893229 7.321127 5.129239 15 6 0 2.002714 8.103254 4.109082 16 6 0 1.188290 7.402135 3.213848 17 6 0 0.434976 8.117611 2.294451 18 6 0 0.419872 9.513699 2.277636 19 6 0 1.253710 10.206758 3.140467 20 6 0 2.035013 9.495769 4.012565 21 6 0 2.540016 7.843625 6.467129 22 6 0 2.190730 7.122123 7.591759 23 6 0 1.766254 5.502505 9.344084 24 6 0 1.638424 6.849375 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088914 6.426559 12.139429 27 6 0 0.740243 6.891741 13.397832 28 6 0 0.569747 8.267096 13.607352 29 6 0 0.752267 9.169064 12.548980 30 6 0 1.100344 8.693407 11.295562 31 6 0 0.209362 8.751031 14.903703 32 1 0 5.387100 7.879734 0.500217 33 1 0 4.812940 5.058628 3.511161 34 1 0 1.162583 6.319542 3.176727 35 1 0 -0.287879 10.011858 1.614641 36 1 0 2.549573 8.921497 6.592726 37 1 0 1.620454 4.619414 9.951614 38 1 0 1.221040 5.359275 12.000111 39 1 0 0.600946 6.196384 14.218110 40 1 0 0.620219 10.232778 12.714058 41 1 0 1.242704 9.382991 10.471268 42 1 0 4.653375 8.595530 4.974128 43 1 0 4.975022 6.932523 5.528061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089581 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801791 4.456080 4.580343 0.967079 0.000000 6 N 6.810358 5.705320 5.640098 4.204030 4.794711 7 N 6.492267 5.422930 3.637558 4.008902 4.664632 8 N 5.282176 5.490905 3.725219 2.861129 3.645674 9 N 2.604214 7.646295 4.747802 4.206347 4.261297 10 N 9.346922 14.626349 11.591758 11.720854 11.640669 11 C 7.243900 5.529237 4.883626 4.602721 5.194011 12 C 5.537005 5.655538 4.998484 3.044250 3.761828 13 C 4.246241 5.835509 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543661 3.621257 2.365822 2.466284 2.532876 16 C 5.051845 2.348283 3.635281 2.791913 2.493313 17 C 6.338396 1.348791 4.094069 4.179131 3.824986 18 C 7.076412 2.374202 3.628390 5.068254 4.832798 19 C 6.738930 3.629621 2.370850 4.899400 4.859415 20 C 5.561934 4.071100 1.375056 3.771192 3.890688 21 C 2.809484 5.815088 2.875022 2.395552 2.693845 22 C 1.772463 6.665602 4.185154 2.866052 2.987150 23 C 1.683024 8.409980 6.603551 4.428533 4.370001 24 C 2.562588 8.547723 6.068234 4.898721 4.878449 25 C 3.992440 9.774595 7.074984 6.358556 6.314359 26 C 4.677100 10.846813 8.428730 7.300734 7.223185 27 C 6.056390 12.024320 9.445583 8.642174 8.556966 28 C 6.763568 12.235691 9.302492 9.136409 9.068378 29 C 6.318064 11.302942 8.099754 8.410646 8.370825 30 C 5.010610 10.045975 6.895938 7.027432 7.003654 31 C 8.187567 13.545068 10.547783 10.561274 10.485808 32 H 8.291695 5.824171 5.460086 5.620105 6.150500 33 H 4.969695 6.043893 5.590797 2.744185 3.456866 34 H 4.758971 2.556857 4.535584 2.447857 1.986704 35 H 8.070529 2.588930 4.541881 6.110715 5.812517 36 H 3.758767 6.099531 2.203552 3.376445 3.655547 37 H 2.415731 9.181344 7.671533 5.200167 5.097261 38 H 4.386444 10.879646 8.812596 7.141999 7.050387 39 H 6.740406 12.877603 10.470834 9.422693 9.321223 40 H 7.154215 11.662452 8.234214 9.044577 9.017300 41 H 4.968393 9.380518 5.957693 6.602929 6.610947 42 H 4.911493 6.233858 2.330743 3.303499 4.068048 43 H 3.880586 6.730214 3.885989 2.530415 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007678 6.935780 6.024826 0.000000 10 N 15.554764 14.363870 13.521818 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014114 15.524616 12 C 1.321034 2.207841 1.346899 6.787522 14.301520 13 C 3.595904 2.433411 1.441892 4.662662 12.099457 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510355 3.316381 2.958694 4.655157 12.075972 16 C 4.499801 3.863969 3.574008 5.584642 12.925237 17 C 5.218978 4.490667 4.566156 6.621972 13.711643 18 C 5.917871 4.711584 5.055306 6.866664 13.694311 19 C 5.901840 4.252473 4.626637 6.161516 12.930525 20 C 5.222019 3.514958 3.597879 5.056840 12.136701 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738014 5.838733 4.841625 1.342862 8.902522 23 C 8.440359 7.956864 6.791081 2.305574 7.773696 24 C 8.858982 8.014889 6.987428 1.337213 6.858080 25 C 10.281725 9.325373 8.352164 2.437193 5.387104 26 C 11.267723 10.484597 9.431092 3.716162 4.831590 27 C 12.588506 11.709341 10.700470 4.858431 3.508419 28 C 13.005016 11.900450 11.007397 5.060196 2.592689 29 C 12.168101 10.898855 10.104904 4.217128 3.509881 30 C 10.799341 9.576501 8.753926 2.832255 4.831355 31 C 14.409348 13.252995 12.390161 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572155 13.985483 34 H 4.316497 4.223878 3.700485 5.788918 13.148763 35 H 6.750225 5.609117 6.064391 7.794340 14.370688 36 H 6.286600 4.767125 4.184226 2.555249 9.730787 37 H 9.152134 8.850783 7.633196 3.342231 7.710916 38 H 11.107379 10.538921 9.400767 4.075532 5.629971 39 H 13.379718 12.609959 11.553315 5.821202 3.491284 40 H 12.672737 11.249905 10.561341 4.855795 3.492933 41 H 10.215305 8.838134 8.121305 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768009 11.974268 43 H 3.976661 3.231293 2.076978 4.542168 11.801075 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198951 3.791062 2.563538 1.563796 0.000000 16 C 4.365919 3.996516 3.598221 2.565561 1.398677 17 C 4.873998 5.004513 4.741060 3.835808 2.398102 18 C 5.270302 5.757653 5.120947 4.365376 2.801596 19 C 5.105962 5.599886 4.452515 3.869121 2.433917 20 C 4.557794 4.674558 3.170793 2.590862 1.396230 21 C 5.681396 4.645620 2.492086 1.479092 2.432383 22 C 6.832788 5.511579 3.558633 2.568484 3.623121 23 C 8.806754 7.150861 5.608723 4.726772 5.850218 24 C 9.018013 7.588893 5.663283 4.791092 5.769575 25 C 10.383192 9.013994 6.984050 6.162054 7.047046 26 C 11.483534 9.973579 8.098738 7.293735 8.254260 27 C 12.751980 11.297881 9.336185 8.555078 9.452115 28 C 13.025019 11.745181 9.600068 8.841483 9.607152 29 C 12.072590 10.949564 8.686550 7.940475 8.598339 30 C 10.728845 9.580178 7.345176 6.566668 7.266915 31 C 14.399536 13.153277 10.973178 10.236596 10.961731 32 H 1.081832 3.133811 4.456764 5.287653 4.952569 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510351 3.770168 3.836836 2.794748 2.180994 35 H 6.058940 6.715663 6.196102 5.450860 3.887393 36 H 5.965135 5.257545 2.898516 2.195695 2.671529 37 H 9.627620 7.863177 6.518310 5.672257 6.813107 38 H 11.450042 9.802978 8.139289 7.338526 8.390993 39 H 13.614234 12.077106 10.213816 9.440720 10.382367 40 H 12.469284 11.495556 9.142884 8.436454 8.971721 41 H 10.032987 9.047065 6.716728 5.959261 6.533969 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806345 2.398041 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681614 4.983574 4.278511 3.001582 22 C 4.499933 5.668786 6.090605 5.496087 4.297566 23 C 6.443790 7.635994 8.236329 7.802407 6.666595 24 C 6.554000 7.637324 8.006609 7.404615 6.311728 25 C 7.861132 8.855500 9.106022 8.442838 7.428727 26 C 8.979289 10.010539 10.355338 9.762089 8.738483 27 C 10.206605 11.175018 11.429614 10.791966 9.825510 28 C 10.447760 11.314692 11.399077 10.667041 9.783485 29 C 9.510880 10.313176 10.282498 9.478838 8.638435 30 C 8.184695 9.044018 9.080689 8.295741 7.386436 31 C 11.808070 12.627167 12.650832 11.898887 11.068176 32 H 5.022140 5.272513 5.522899 5.428708 5.117093 33 H 4.326489 5.477621 6.377169 6.269671 5.258945 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857255 4.848333 3.905028 2.692915 37 H 7.302588 8.501464 9.180706 8.817291 7.695648 38 H 9.020686 10.120581 10.603190 10.099131 9.031834 39 H 11.085694 12.078589 12.394043 11.799296 10.821074 40 H 9.929211 10.633742 10.463084 9.594562 8.846514 41 H 7.523091 8.313480 8.235882 7.376947 6.508097 42 H 4.065660 5.020355 5.102612 4.185222 2.931016 43 H 4.462674 5.698481 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024016 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611446 7.815415 9.847625 10.014190 11.360384 33 H 4.654045 5.271174 6.595628 7.207317 8.651501 34 H 3.879034 4.603665 6.250461 6.590825 7.961122 35 H 6.020371 7.086607 9.181395 8.919315 9.958137 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944458 38 H 6.206898 4.845772 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481718 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884269 6.082663 5.894698 7.090494 43 H 2.764274 3.470891 5.186827 5.365389 6.680045 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492292 13.744740 13.969750 12.973694 11.643789 33 H 9.496663 10.848661 11.411925 10.726925 9.359054 34 H 8.963644 10.245818 10.627435 9.804452 8.458995 35 H 11.203620 12.232570 12.149273 11.015987 9.868420 36 H 6.254931 7.328237 7.317987 6.226440 4.926353 37 H 2.887013 4.220742 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291644 9.443215 9.555964 8.539670 7.252182 43 H 7.685572 8.936908 9.298520 8.492766 7.167839 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830307 4.165822 0.000000 34 H 12.014272 5.238745 3.876449 0.000000 35 H 13.357997 6.163869 7.358643 4.263467 0.000000 36 H 8.635854 6.801139 5.435130 4.512535 5.832782 37 H 6.601865 10.683922 7.201688 6.999941 10.110653 38 H 4.578029 12.488247 9.222495 8.875677 11.479606 39 H 2.673873 14.626056 11.561753 11.056345 13.198306 40 H 2.675617 13.320581 11.359756 10.323191 11.138694 41 H 4.594959 10.902186 8.938109 7.912110 9.009883 42 H 10.879793 4.589836 3.830850 4.538326 6.140694 43 H 10.673385 5.132858 2.757832 4.520975 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610162 2.214332 0.000000 39 H 8.328858 4.661461 2.450467 0.000000 40 H 6.550768 6.335726 4.962030 4.307555 0.000000 41 H 4.118734 4.806704 4.304431 4.960358 2.477848 42 H 2.674341 7.055741 8.462784 10.374454 8.879946 43 H 3.312451 6.014268 7.645582 9.756608 9.027433 41 42 43 41 H 0.000000 42 H 6.517003 0.000000 43 H 6.661103 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149177 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048947514 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000059 0.000033 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1220. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1979 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2525 1780. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000449 -0.000000051 -0.000000105 2 9 -0.000001391 0.000000986 0.000000590 3 9 0.000000214 -0.000000134 -0.000000067 4 8 -0.000000956 -0.000000101 -0.000000214 5 1 -0.000000991 0.000000219 0.000000009 6 7 -0.000001749 -0.000000618 -0.000000830 7 7 -0.000000894 -0.000000556 -0.000000666 8 7 -0.000000977 -0.000000592 -0.000000684 9 7 0.000000493 -0.000000032 0.000000049 10 7 0.000002668 0.000000198 0.000000639 11 6 -0.000001392 -0.000000574 -0.000000734 12 6 -0.000001408 -0.000000599 -0.000000735 13 6 -0.000000551 -0.000000558 -0.000000525 14 6 -0.000000540 -0.000000032 -0.000000223 15 6 -0.000000498 0.000000116 0.000000118 16 6 -0.000000935 0.000000495 0.000000240 17 6 -0.000001000 0.000000706 0.000000435 18 6 -0.000000588 0.000000732 0.000000517 19 6 -0.000000142 0.000000499 0.000000400 20 6 -0.000000146 0.000000199 0.000000102 21 6 -0.000000037 -0.000000084 -0.000000107 22 6 0.000000019 -0.000000031 -0.000000000 23 6 0.000000019 0.000000007 -0.000000057 24 6 0.000000479 0.000000010 0.000000153 25 6 0.000000934 0.000000060 0.000000185 26 6 0.000000945 0.000000041 0.000000183 27 6 0.000001368 0.000000103 0.000000332 28 6 0.000001843 0.000000119 0.000000423 29 6 0.000001850 0.000000126 0.000000447 30 6 0.000001410 0.000000068 0.000000313 31 6 0.000002294 0.000000153 0.000000519 32 1 -0.000001490 -0.000000609 -0.000000777 33 1 -0.000001564 -0.000000585 -0.000000774 34 1 -0.000001291 0.000000471 0.000000187 35 1 -0.000000619 0.000000972 0.000000717 36 1 0.000000304 -0.000000100 -0.000000022 37 1 -0.000000119 0.000000004 -0.000000024 38 1 0.000000599 0.000000017 0.000000127 39 1 0.000001386 0.000000081 0.000000309 40 1 0.000002196 0.000000150 0.000000512 41 1 0.000001400 0.000000089 0.000000320 42 1 -0.000000176 -0.000000624 -0.000000563 43 1 -0.000000516 -0.000000740 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000755 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 101 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 101 DE= 2.77D-11 DEPred=-3.78D-12 R=-7.35D+00 Trust test=-7.35D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 Eigenvalues --- 0.00035 0.00348 0.00504 0.00643 0.00978 Eigenvalues --- 0.01136 0.01485 0.01529 0.01702 0.01787 Eigenvalues --- 0.01817 0.01837 0.01894 0.02054 0.02065 Eigenvalues --- 0.02086 0.02123 0.02131 0.02139 0.02171 Eigenvalues --- 0.02175 0.02184 0.02202 0.02217 0.02236 Eigenvalues --- 0.02319 0.02417 0.02421 0.02472 0.02506 Eigenvalues --- 0.02520 0.04119 0.04732 0.04898 0.05400 Eigenvalues --- 0.05499 0.06294 0.06658 0.07188 0.07368 Eigenvalues --- 0.07491 0.08462 0.09356 0.11442 0.12701 Eigenvalues --- 0.14777 0.15656 0.15812 0.15907 0.15990 Eigenvalues --- 0.15998 0.16006 0.16010 0.16046 0.16101 Eigenvalues --- 0.16195 0.16384 0.18687 0.20954 0.22011 Eigenvalues --- 0.22548 0.22977 0.23072 0.23525 0.23796 Eigenvalues --- 0.23932 0.24244 0.24272 0.24731 0.25018 Eigenvalues --- 0.25178 0.25306 0.25522 0.25808 0.26300 Eigenvalues --- 0.27484 0.28464 0.31683 0.33407 0.34360 Eigenvalues --- 0.34397 0.34755 0.35001 0.35233 0.35324 Eigenvalues --- 0.35358 0.35400 0.35442 0.35593 0.35793 Eigenvalues --- 0.35852 0.36010 0.36288 0.36735 0.39904 Eigenvalues --- 0.40011 0.40630 0.41207 0.41816 0.42393 Eigenvalues --- 0.42951 0.43839 0.44898 0.45564 0.45792 Eigenvalues --- 0.46516 0.46556 0.46873 0.47203 0.48722 Eigenvalues --- 0.49355 0.50604 0.51468 0.51864 0.52193 Eigenvalues --- 0.53350 0.54199 0.54278 0.55708 0.57221 Eigenvalues --- 0.59781 0.65989 1.26470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.60701053D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33162 0.66838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 -0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 -0.00000 0.00000 -0.00000 3.18045 R3 2.54885 0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 -0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 -0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 -0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 0.00000 -0.00000 0.00000 2.19737 R16 2.04437 0.00000 -0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R21 2.95515 -0.00000 -0.00000 0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 0.00000 -0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 -0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 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1.78568 -0.00000 -0.00000 0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 -0.00000 0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 0.00000 -0.00000 2.11322 A7 2.25391 0.00000 -0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 -0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 -0.00000 0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 -0.00000 -0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 -0.00000 0.00000 1.90752 A18 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 0.00000 -0.00000 0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 -0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 -0.00000 0.00000 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0.00000 2.10963 A60 2.06867 -0.00000 -0.00000 0.00000 -0.00000 2.06866 A61 2.08931 0.00000 0.00000 -0.00000 0.00000 2.08931 A62 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09720 -0.00000 -0.00000 0.00000 -0.00000 2.09720 A65 2.09241 0.00000 0.00000 -0.00000 0.00000 2.09241 A66 2.09358 -0.00000 0.00000 -0.00000 0.00000 2.09358 A67 2.08834 0.00000 0.00000 -0.00000 0.00000 2.08834 A68 2.09447 -0.00000 -0.00000 0.00000 -0.00000 2.09447 A69 2.10037 -0.00000 -0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A71 2.07967 -0.00000 -0.00000 -0.00000 -0.00000 2.07967 A72 2.09744 -0.00000 -0.00000 0.00000 -0.00000 2.09744 A73 3.14192 0.00000 -0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 0.00000 0.00000 -0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 0.00000 0.00000 3.08056 D3 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D4 3.13672 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0.00000 -3.12981 D41 2.00260 0.00000 0.00000 0.00000 0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 0.00000 0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 0.00000 0.00000 -2.18309 D44 1.01229 0.00000 0.00000 0.00000 0.00000 1.01229 D45 0.11203 -0.00000 -0.00000 -0.00000 -0.00000 0.11202 D46 -3.02588 -0.00000 -0.00000 -0.00000 -0.00000 -3.02588 D47 -1.93161 -0.00000 -0.00000 -0.00000 -0.00001 -1.93161 D48 1.21367 -0.00000 -0.00000 -0.00000 -0.00000 1.21367 D49 2.25254 -0.00000 -0.00000 -0.00000 -0.00001 2.25253 D50 -0.88536 -0.00000 -0.00000 -0.00000 -0.00000 -0.88537 D51 -3.11150 -0.00000 -0.00000 -0.00000 -0.00000 -3.11150 D52 -0.02701 -0.00000 -0.00000 -0.00000 -0.00000 -0.02702 D53 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D54 3.06296 0.00000 0.00000 -0.00000 0.00000 3.06296 D55 0.05263 0.00000 0.00000 0.00000 0.00000 0.05263 D56 -3.12650 0.00000 0.00000 0.00000 0.00000 -3.12650 D57 -3.03616 -0.00000 0.00000 0.00000 0.00000 -3.03616 D58 0.06789 0.00000 0.00000 0.00000 0.00000 0.06789 D59 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 -0.00000 0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 -0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12301 -0.00000 0.00000 0.00000 0.00000 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 -0.00000 -0.00000 0.00354 D76 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D77 -3.13072 0.00000 -0.00000 -0.00000 -0.00000 -3.13072 D78 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D79 -3.08415 -0.00000 -0.00004 0.00000 -0.00004 -3.08419 D80 0.05775 -0.00000 -0.00004 0.00000 -0.00004 0.05770 D81 0.06795 -0.00000 -0.00004 0.00000 -0.00004 0.06791 D82 -3.07334 -0.00000 -0.00004 0.00000 -0.00004 -3.07338 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00763 -0.00000 -0.00000 0.00000 -0.00000 0.00762 D85 0.00241 0.00000 -0.00000 -0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 -0.00000 -0.00000 -0.00000 -3.13427 D87 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D93 3.13598 -0.00000 0.00000 0.00000 0.00000 3.13599 D94 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.787738D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190277 5.354457 7.722091 2 9 0 -0.344009 7.429787 1.434607 3 9 0 2.934381 10.161150 4.812044 4 8 0 2.704696 5.928747 5.037165 5 1 0 1.758407 5.737545 4.980421 6 7 0 5.193133 6.071991 1.651749 7 7 0 4.919350 8.139130 2.531009 8 7 0 4.746131 7.191225 3.480001 9 7 0 1.870567 7.727011 8.747128 10 7 0 -0.083971 9.144913 15.957697 11 6 0 5.185171 7.417341 1.457167 12 6 0 4.908817 5.969098 2.937715 13 6 0 4.398254 7.547535 4.833174 14 6 0 2.893238 7.321126 5.129240 15 6 0 2.002714 8.103247 4.109087 16 6 0 1.188289 7.402124 3.213858 17 6 0 0.434967 8.117596 2.294464 18 6 0 0.419856 9.513684 2.277648 19 6 0 1.253695 10.206747 3.140475 20 6 0 2.035006 9.495763 4.012568 21 6 0 2.540026 7.843624 6.467130 22 6 0 2.190741 7.122121 7.591761 23 6 0 1.766267 5.502503 9.344087 24 6 0 1.638430 6.849374 9.728966 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088866 6.426556 12.139418 27 6 0 0.740190 6.891740 13.397819 28 6 0 0.569741 8.267100 13.607348 29 6 0 0.752309 9.169070 12.548986 30 6 0 1.100390 8.693411 11.295570 31 6 0 0.209351 8.751036 14.903696 32 1 0 5.387086 7.879750 0.500209 33 1 0 4.812953 5.058638 3.511152 34 1 0 1.162586 6.319531 3.176737 35 1 0 -0.287902 10.011839 1.614658 36 1 0 2.549579 8.921496 6.592727 37 1 0 1.620472 4.619412 9.951617 38 1 0 1.220953 5.359268 12.000093 39 1 0 0.600855 6.196381 14.218089 40 1 0 0.620297 10.232787 12.714070 41 1 0 1.242788 9.382997 10.471284 42 1 0 4.653377 8.595538 4.974123 43 1 0 4.975035 6.932532 5.528054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089574 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801790 4.456078 4.580343 0.967078 0.000000 6 N 6.810364 5.705322 5.640093 4.204031 4.794711 7 N 6.492271 5.422934 3.637552 4.008903 4.664632 8 N 5.282181 5.490908 3.725215 2.861130 3.645674 9 N 2.604213 7.646284 4.747802 4.206347 4.261296 10 N 9.346923 14.626327 11.591755 11.720854 11.640666 11 C 7.243905 5.529240 4.883620 4.602722 5.194010 12 C 5.537012 5.655539 4.998480 3.044251 3.761827 13 C 4.246245 5.835510 2.995723 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543658 3.621257 2.365822 2.466284 2.532875 16 C 5.051840 2.348283 3.635280 2.791913 2.493311 17 C 6.338390 1.348791 4.094069 4.179131 3.824984 18 C 7.076406 2.374202 3.628390 5.068254 4.832796 19 C 6.738925 3.629621 2.370850 4.899400 4.859414 20 C 5.561932 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815085 2.875023 2.395552 2.693845 22 C 1.772462 6.665595 4.185155 2.866052 2.987149 23 C 1.683024 8.409968 6.603551 4.428533 4.369998 24 C 2.562588 8.547709 6.068235 4.898722 4.878446 25 C 3.992440 9.774578 7.074984 6.358556 6.314356 26 C 4.677102 10.846778 8.428732 7.300735 7.223175 27 C 6.056392 12.024285 9.445584 8.642175 8.556958 28 C 6.763569 12.235671 9.302490 9.136409 9.068376 29 C 6.318064 11.302940 8.099749 8.410646 8.370829 30 C 5.010611 10.045976 6.895933 7.027432 7.003659 31 C 8.187568 13.545046 10.547780 10.561274 10.485805 32 H 8.291699 5.824175 5.460080 5.620107 6.150500 33 H 4.969703 6.043892 5.590794 2.744185 3.456865 34 H 4.758966 2.556856 4.535584 2.447857 1.986702 35 H 8.070522 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099529 2.203553 3.376445 3.655547 37 H 2.415730 9.181331 7.671533 5.200167 5.097258 38 H 4.386446 10.879598 8.812602 7.142001 7.050372 39 H 6.740407 12.877557 10.470837 9.422693 9.321211 40 H 7.154216 11.662461 8.234206 9.044577 9.017308 41 H 4.968393 9.380538 5.957685 6.602929 6.610958 42 H 4.911497 6.233861 2.330742 3.303499 4.068048 43 H 3.880592 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007680 6.935782 6.024829 0.000000 10 N 15.554769 14.363871 13.521823 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014115 15.524618 12 C 1.321034 2.207841 1.346899 6.787526 14.301527 13 C 3.595904 2.433411 1.441892 4.662666 12.099462 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655153 12.075963 16 C 4.499801 3.863972 3.574010 5.584634 12.925224 17 C 5.218977 4.490669 4.566158 6.621962 13.711624 18 C 5.917869 4.711586 5.055306 6.866654 13.694290 19 C 5.901837 4.252472 4.626636 6.161509 12.930508 20 C 5.222016 3.514955 3.597877 5.056836 12.136692 21 C 5.776293 4.608857 3.770340 2.379110 9.932249 22 C 6.738017 5.838735 4.841628 1.342862 8.902522 23 C 8.440366 7.956869 6.791088 2.305574 7.773698 24 C 8.858988 8.014892 6.987434 1.337213 6.858080 25 C 10.281731 9.325376 8.352170 2.437193 5.387105 26 C 11.267738 10.484610 9.431109 3.716163 4.831590 27 C 12.588521 11.709352 10.700485 4.858431 3.508419 28 C 13.005022 11.900452 11.007402 5.060195 2.592689 29 C 12.168097 10.898847 10.104899 4.217127 3.509881 30 C 10.799337 9.576493 8.753920 2.832253 4.831356 31 C 14.409354 13.252997 12.390166 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572161 13.985493 34 H 4.316500 4.223883 3.700488 5.788911 13.148750 35 H 6.750224 5.609119 6.064392 7.794329 14.370662 36 H 6.286598 4.767123 4.184225 2.555249 9.730785 37 H 9.152142 8.850787 7.633202 3.342231 7.710920 38 H 11.107404 10.538944 9.400794 4.075534 5.629970 39 H 13.379738 12.609977 11.553336 5.821203 3.491284 40 H 12.672727 11.249889 10.561328 4.855793 3.492933 41 H 10.215292 8.838116 8.121288 2.471661 5.649576 42 H 4.206875 2.499571 2.052584 4.768012 11.974272 43 H 3.976661 3.231294 2.076979 4.542176 11.801086 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563538 1.563796 0.000000 16 C 4.365921 3.996517 3.598222 2.565561 1.398677 17 C 4.873999 5.004513 4.741062 3.835808 2.398103 18 C 5.270302 5.757651 5.120948 4.365376 2.801596 19 C 5.105960 5.599884 4.452516 3.869121 2.433917 20 C 4.557791 4.674555 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492086 1.479092 2.432381 22 C 6.832789 5.511582 3.558636 2.568484 3.623117 23 C 8.806759 7.150869 5.608729 4.726773 5.850214 24 C 9.018017 7.588900 5.663289 4.791093 5.769570 25 C 10.383195 9.014002 6.984056 6.162054 7.047040 26 C 11.483548 9.973597 8.098756 7.293737 8.254249 27 C 12.751992 11.297898 9.336201 8.555079 9.452104 28 C 13.025022 11.745189 9.600074 8.841482 9.607144 29 C 12.072584 10.949562 8.686544 7.940472 8.598336 30 C 10.728839 9.580174 7.345169 6.566665 7.266913 31 C 14.399538 13.153284 10.973183 10.236595 10.961723 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510355 3.770170 3.836838 2.794748 2.180994 35 H 6.058941 6.715663 6.196104 5.450860 3.887393 36 H 5.965133 5.257544 2.898516 2.195695 2.671528 37 H 9.627625 7.863185 6.518315 5.672258 6.813103 38 H 11.450065 9.803006 8.139317 7.338531 8.390980 39 H 13.614251 12.077128 10.213838 9.440722 10.382354 40 H 12.469271 11.495546 9.142870 8.436450 8.971720 41 H 10.032971 9.047051 6.716709 5.959256 6.533973 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550479 4.681611 4.983571 4.278509 3.001581 22 C 4.499928 5.668780 6.090599 5.496082 4.297563 23 C 6.443782 7.635984 8.236319 7.802400 6.666591 24 C 6.553991 7.637312 8.006598 7.404606 6.311724 25 C 7.861121 8.855486 9.106007 8.442827 7.428721 26 C 8.979268 10.010511 10.355309 9.762069 8.738473 27 C 10.206584 11.174989 11.429585 10.791945 9.825499 28 C 10.447747 11.314674 11.399058 10.667027 9.783477 29 C 9.510878 10.313173 10.282493 9.478832 8.638430 30 C 8.184695 9.044018 9.080688 8.295738 7.386433 31 C 11.808057 12.627149 12.650812 11.898871 11.068167 32 H 5.022142 5.272515 5.522899 5.428706 5.117090 33 H 4.326488 5.477619 6.377167 6.269669 5.258943 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946943 4.857253 4.848331 3.905027 2.692915 37 H 7.302579 8.501453 9.180695 8.817284 7.695644 38 H 9.020657 10.120543 10.603153 10.099107 9.031823 39 H 11.085667 12.078552 12.394006 11.799270 10.821061 40 H 9.929215 10.633748 10.463087 9.594561 8.846511 41 H 7.523102 8.313495 8.235895 7.376954 6.508098 42 H 4.065662 5.020358 5.102614 4.185224 2.931017 43 H 4.462674 5.698482 6.162559 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024018 4.730658 3.021031 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419168 6.334501 5.220160 4.265430 2.794416 29 C 6.476242 5.552762 4.974254 3.757488 2.422286 30 C 5.109650 4.168455 3.799154 2.478752 1.402557 31 C 8.799494 7.748785 6.624668 5.695298 4.224309 32 H 6.611446 7.815416 9.847629 10.014193 11.360386 33 H 4.654047 5.271179 6.595638 7.207326 8.651511 34 H 3.879032 4.603660 6.250453 6.590816 7.961112 35 H 6.020368 7.086600 9.181383 8.919301 9.958119 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944461 38 H 6.206903 4.845775 2.715190 2.748221 2.168154 39 H 8.157889 6.876988 5.059205 4.653513 3.405155 40 H 6.958285 6.195208 5.919935 4.625466 3.406385 41 H 4.481712 3.781776 4.074658 2.669610 2.150343 42 H 2.694569 3.884271 6.082668 5.894703 7.090499 43 H 2.764276 3.470896 5.186837 5.365399 6.680056 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492304 13.744750 13.969751 12.973686 11.643781 33 H 9.496684 10.848680 11.411935 10.726925 9.359053 34 H 8.963623 10.245797 10.627423 9.804450 8.458996 35 H 11.203585 12.232534 12.149250 11.015980 9.868417 36 H 6.254933 7.328238 7.317985 6.226435 4.926348 37 H 2.887014 4.220744 5.270107 5.310313 4.321361 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876025 3.396044 2.145502 1.084091 42 H 8.291663 9.443231 9.555968 8.539661 7.252171 43 H 7.685601 8.936934 9.298531 8.492762 7.167832 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830317 4.165823 0.000000 34 H 12.014260 5.238749 3.876450 0.000000 35 H 13.357972 6.163870 7.358642 4.263466 0.000000 36 H 8.635852 6.801137 5.435130 4.512533 5.832780 37 H 6.601869 10.683927 7.201697 6.999932 10.110640 38 H 4.578028 12.488268 9.222525 8.875647 11.479561 39 H 2.673873 14.626072 11.561779 11.056317 13.198260 40 H 2.675617 13.320566 11.359749 10.323196 11.138698 41 H 4.594959 10.902170 8.938098 7.912122 9.009899 42 H 10.879797 4.589836 3.830850 4.538329 6.140697 43 H 10.673396 5.132858 2.757833 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610168 2.214330 0.000000 39 H 8.328861 4.661463 2.450466 0.000000 40 H 6.550761 6.335731 4.962030 4.307555 0.000000 41 H 4.118725 4.806708 4.304431 4.960357 2.477848 42 H 2.674340 7.055745 8.462815 10.374478 8.879927 43 H 3.312452 6.014277 7.645625 9.756643 9.027418 41 42 43 41 H 0.000000 42 H 6.516977 0.000000 43 H 6.661079 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149175 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050806395 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000040 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2908 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2489 1738. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 5 cycles NFock= 5 Conv=0.96D-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 -0.000000056 -0.000000127 2 9 -0.000001392 0.000000995 0.000000602 3 9 0.000000202 -0.000000138 -0.000000080 4 8 -0.000000936 -0.000000073 -0.000000220 5 1 -0.000001002 0.000000220 0.000000010 6 7 -0.000001728 -0.000000632 -0.000000799 7 7 -0.000000915 -0.000000556 -0.000000658 8 7 -0.000000953 -0.000000591 -0.000000669 9 7 0.000000481 -0.000000012 0.000000125 10 7 0.000002665 0.000000197 0.000000640 11 6 -0.000001390 -0.000000573 -0.000000739 12 6 -0.000001441 -0.000000604 -0.000000754 13 6 -0.000000518 -0.000000533 -0.000000544 14 6 -0.000000517 -0.000000143 -0.000000203 15 6 -0.000000543 0.000000237 0.000000054 16 6 -0.000000962 0.000000462 0.000000229 17 6 -0.000000982 0.000000713 0.000000454 18 6 -0.000000578 0.000000755 0.000000521 19 6 -0.000000140 0.000000406 0.000000389 20 6 -0.000000149 0.000000213 0.000000133 21 6 -0.000000028 -0.000000072 -0.000000091 22 6 0.000000032 -0.000000054 -0.000000043 23 6 -0.000000015 0.000000014 0.000000013 24 6 0.000000480 -0.000000000 0.000000100 25 6 0.000000944 0.000000036 0.000000196 26 6 0.000000957 0.000000052 0.000000191 27 6 0.000001397 0.000000079 0.000000309 28 6 0.000001838 0.000000137 0.000000419 29 6 0.000001833 0.000000125 0.000000425 30 6 0.000001386 0.000000080 0.000000321 31 6 0.000002297 0.000000158 0.000000529 32 1 -0.000001487 -0.000000606 -0.000000780 33 1 -0.000001562 -0.000000585 -0.000000781 34 1 -0.000001282 0.000000470 0.000000181 35 1 -0.000000608 0.000000973 0.000000715 36 1 0.000000306 -0.000000087 -0.000000026 37 1 -0.000000105 0.000000012 -0.000000024 38 1 0.000000608 0.000000022 0.000000121 39 1 0.000001394 0.000000082 0.000000319 40 1 0.000002181 0.000000150 0.000000510 41 1 0.000001387 0.000000088 0.000000314 42 1 -0.000000185 -0.000000618 -0.000000561 43 1 -0.000000529 -0.000000742 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002665 RMS 0.000000754 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 102 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 102 DE= -1.26D-10 DEPred=-8.79D-12 R= 1.43D+01 Trust test= 1.43D+01 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 Eigenvalues --- 0.00043 0.00329 0.00506 0.00609 0.00972 Eigenvalues --- 0.01124 0.01479 0.01529 0.01701 0.01788 Eigenvalues --- 0.01798 0.01830 0.01898 0.02051 0.02064 Eigenvalues --- 0.02078 0.02125 0.02132 0.02146 0.02170 Eigenvalues --- 0.02175 0.02186 0.02202 0.02223 0.02239 Eigenvalues --- 0.02318 0.02413 0.02422 0.02469 0.02505 Eigenvalues --- 0.02522 0.04126 0.04741 0.04892 0.05398 Eigenvalues --- 0.05494 0.06229 0.06656 0.07114 0.07365 Eigenvalues --- 0.07478 0.08462 0.09338 0.11426 0.12687 Eigenvalues --- 0.14753 0.15646 0.15777 0.15902 0.15989 Eigenvalues --- 0.15998 0.16006 0.16010 0.16044 0.16101 Eigenvalues --- 0.16196 0.16352 0.18664 0.20806 0.22010 Eigenvalues --- 0.22552 0.22952 0.23069 0.23539 0.23798 Eigenvalues --- 0.23909 0.24245 0.24267 0.24727 0.25019 Eigenvalues --- 0.25174 0.25306 0.25523 0.25810 0.26327 Eigenvalues --- 0.27475 0.28508 0.31672 0.33546 0.34344 Eigenvalues --- 0.34369 0.34708 0.34998 0.35232 0.35325 Eigenvalues --- 0.35357 0.35398 0.35442 0.35593 0.35795 Eigenvalues --- 0.35853 0.36023 0.36322 0.36627 0.39837 Eigenvalues --- 0.39993 0.40685 0.41205 0.41813 0.42394 Eigenvalues --- 0.42923 0.43801 0.44871 0.45565 0.45771 Eigenvalues --- 0.46525 0.46561 0.46861 0.47250 0.48682 Eigenvalues --- 0.49334 0.50562 0.51477 0.51899 0.52201 Eigenvalues --- 0.53334 0.54164 0.54250 0.55710 0.57183 Eigenvalues --- 0.59811 0.66318 1.26488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.46947728D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68163 0.31837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18045 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 -0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 0.00000 1.82751 R6 2.66092 0.00000 -0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 0.00000 2.54527 R12 2.72478 0.00000 -0.00000 0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 -0.00000 0.00000 -0.00000 2.52697 R15 2.19737 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 -0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 -0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 -0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 -0.00000 0.00000 -0.00000 2.60985 R32 2.05074 0.00000 -0.00000 0.00000 0.00000 2.05074 R33 2.65810 -0.00000 -0.00000 -0.00000 -0.00000 2.65810 R34 2.04423 -0.00000 -0.00000 -0.00000 -0.00000 2.04423 R35 2.78023 -0.00000 -0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 -0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 -0.00000 -0.00000 0.00000 0.00000 2.61953 R39 2.04925 -0.00000 0.00000 -0.00000 0.00000 2.04925 R40 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 0.00000 0.00000 -0.00000 0.00000 2.70211 R44 2.61743 -0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 -0.00000 -0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 -0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 -0.00000 -0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01043 0.00000 -0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 -0.00000 0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 -0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 -0.00000 0.00000 0.00000 2.21616 A14 2.14159 0.00000 0.00000 -0.00000 0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 -0.00000 0.00000 1.87873 A17 1.90752 -0.00000 -0.00000 0.00000 -0.00000 1.90752 A18 1.92154 0.00000 -0.00000 0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 -0.00000 0.00000 0.00000 1.88471 A20 1.91355 0.00000 0.00000 -0.00000 0.00000 1.91355 A21 1.83577 -0.00000 -0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 -0.00000 -0.00000 -0.00000 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-0.00409 D95 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-1.366883D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190271 5.354458 7.722090 2 9 0 -0.344005 7.429792 1.434601 3 9 0 2.934383 10.161150 4.812045 4 8 0 2.704691 5.928748 5.037164 5 1 0 1.758402 5.737547 4.980419 6 7 0 5.193133 6.071987 1.651752 7 7 0 4.919352 8.139127 2.531011 8 7 0 4.746130 7.191222 3.480003 9 7 0 1.870564 7.727011 8.747128 10 7 0 -0.083966 9.144910 15.957700 11 6 0 5.185174 7.417336 1.457170 12 6 0 4.908815 5.969094 2.937718 13 6 0 4.398252 7.547533 4.833176 14 6 0 2.893235 7.321127 5.129240 15 6 0 2.002714 8.103249 4.109085 16 6 0 1.188290 7.402127 3.213854 17 6 0 0.434970 8.117600 2.294459 18 6 0 0.419861 9.513688 2.277644 19 6 0 1.253700 10.206750 3.140472 20 6 0 2.035008 9.495765 4.012567 21 6 0 2.540023 7.843624 6.467130 22 6 0 2.190737 7.122122 7.591760 23 6 0 1.766263 5.502504 9.344086 24 6 0 1.638428 6.849374 9.728966 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088881 6.426557 12.139422 27 6 0 0.740207 6.891740 13.397823 28 6 0 0.569743 8.267098 13.607349 29 6 0 0.752296 9.169068 12.548984 30 6 0 1.100375 8.693410 11.295568 31 6 0 0.209355 8.751034 14.903699 32 1 0 5.387091 7.879745 0.500212 33 1 0 4.812949 5.058635 3.511155 34 1 0 1.162585 6.319534 3.176734 35 1 0 -0.287895 10.011845 1.614652 36 1 0 2.549577 8.921496 6.592727 37 1 0 1.620466 4.619413 9.951616 38 1 0 1.220980 5.359270 12.000099 39 1 0 0.600884 6.196382 14.218096 40 1 0 0.620272 10.232784 12.714067 41 1 0 1.242761 9.382995 10.471279 42 1 0 4.653376 8.595536 4.974125 43 1 0 4.975031 6.932529 5.528056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089576 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801790 4.456079 4.580343 0.967078 0.000000 6 N 6.810362 5.705321 5.640094 4.204031 4.794711 7 N 6.492270 5.422933 3.637554 4.008903 4.664632 8 N 5.282179 5.490907 3.725216 2.861130 3.645674 9 N 2.604213 7.646288 4.747802 4.206347 4.261296 10 N 9.346923 14.626335 11.591756 11.720854 11.640667 11 C 7.243904 5.529239 4.883622 4.602722 5.194011 12 C 5.537010 5.655539 4.998481 3.044251 3.761828 13 C 4.246243 5.835510 2.995723 2.351643 3.204144 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543659 3.621257 2.365822 2.466284 2.532875 16 C 5.051842 2.348283 3.635280 2.791913 2.493312 17 C 6.338392 1.348791 4.094069 4.179131 3.824984 18 C 7.076407 2.374202 3.628390 5.068254 4.832797 19 C 6.738927 3.629621 2.370850 4.899400 4.859414 20 C 5.561933 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815086 2.875023 2.395552 2.693845 22 C 1.772462 6.665598 4.185155 2.866052 2.987149 23 C 1.683024 8.409972 6.603551 4.428533 4.369999 24 C 2.562588 8.547714 6.068235 4.898722 4.878447 25 C 3.992440 9.774584 7.074984 6.358556 6.314357 26 C 4.677101 10.846789 8.428732 7.300734 7.223178 27 C 6.056391 12.024297 9.445584 8.642175 8.556961 28 C 6.763569 12.235678 9.302491 9.136409 9.068377 29 C 6.318064 11.302941 8.099751 8.410646 8.370828 30 C 5.010611 10.045976 6.895935 7.027432 7.003658 31 C 8.187568 13.545054 10.547781 10.561274 10.485806 32 H 8.291698 5.824173 5.460081 5.620106 6.150500 33 H 4.969701 6.043892 5.590795 2.744185 3.456865 34 H 4.758968 2.556856 4.535584 2.447857 1.986703 35 H 8.070524 2.588931 4.541881 6.110715 5.812515 36 H 3.758767 6.099530 2.203553 3.376445 3.655547 37 H 2.415730 9.181335 7.671533 5.200167 5.097258 38 H 4.386446 10.879613 8.812600 7.142000 7.050377 39 H 6.740407 12.877572 10.470836 9.422693 9.321215 40 H 7.154216 11.662459 8.234209 9.044577 9.017305 41 H 4.968393 9.380532 5.957688 6.602929 6.610954 42 H 4.911495 6.233860 2.330742 3.303499 4.068048 43 H 3.880590 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007679 6.935781 6.024828 0.000000 10 N 15.554767 14.363870 13.521821 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014115 15.524617 12 C 1.321034 2.207841 1.346899 6.787524 14.301525 13 C 3.595904 2.433411 1.441892 4.662665 12.099460 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655154 12.075966 16 C 4.499801 3.863971 3.574009 5.584637 12.925229 17 C 5.218977 4.490668 4.566157 6.621966 13.711631 18 C 5.917869 4.711585 5.055306 6.866657 13.694297 19 C 5.901838 4.252472 4.626636 6.161511 12.930514 20 C 5.222016 3.514956 3.597877 5.056838 12.136695 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738016 5.838734 4.841627 1.342862 8.902522 23 C 8.440364 7.956867 6.791086 2.305574 7.773697 24 C 8.858986 8.014891 6.987432 1.337213 6.858080 25 C 10.281729 9.325375 8.352168 2.437193 5.387105 26 C 11.267733 10.484606 9.431103 3.716162 4.831590 27 C 12.588516 11.709348 10.700480 4.858431 3.508419 28 C 13.005020 11.900451 11.007400 5.060195 2.592689 29 C 12.168098 10.898850 10.104900 4.217127 3.509881 30 C 10.799338 9.576495 8.753922 2.832254 4.831356 31 C 14.409352 13.252996 12.390164 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445882 33 H 2.151464 3.234414 2.133861 6.572159 13.985489 34 H 4.316499 4.223881 3.700487 5.788914 13.148754 35 H 6.750224 5.609118 6.064392 7.794333 14.370671 36 H 6.286599 4.767124 4.184225 2.555249 9.730786 37 H 9.152139 8.850786 7.633200 3.342231 7.710919 38 H 11.107396 10.538936 9.400785 4.075534 5.629970 39 H 13.379732 12.609971 11.553329 5.821203 3.491284 40 H 12.672730 11.249894 10.561332 4.855793 3.492933 41 H 10.215296 8.838121 8.121293 2.471662 5.649576 42 H 4.206875 2.499571 2.052584 4.768011 11.974270 43 H 3.976661 3.231294 2.076979 4.542173 11.801083 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270065 1.550480 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365920 3.996516 3.598222 2.565561 1.398677 17 C 4.873998 5.004513 4.741061 3.835808 2.398103 18 C 5.270301 5.757651 5.120948 4.365376 2.801596 19 C 5.105960 5.599884 4.452515 3.869121 2.433917 20 C 4.557791 4.674556 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832789 5.511581 3.558635 2.568484 3.623118 23 C 8.806758 7.150866 5.608727 4.726773 5.850215 24 C 9.018015 7.588898 5.663287 4.791092 5.769572 25 C 10.383194 9.013999 6.984054 6.162054 7.047042 26 C 11.483543 9.973591 8.098750 7.293737 8.254253 27 C 12.751988 11.297893 9.336196 8.555079 9.452107 28 C 13.025021 11.745186 9.600072 8.841483 9.607147 29 C 12.072586 10.949563 8.686546 7.940473 8.598338 30 C 10.728841 9.580175 7.345171 6.566666 7.266914 31 C 14.399537 13.153281 10.973181 10.236596 10.961726 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510354 3.770169 3.836837 2.794748 2.180994 35 H 6.058940 6.715663 6.196103 5.450860 3.887393 36 H 5.965133 5.257544 2.898516 2.195695 2.671528 37 H 9.627623 7.863183 6.518313 5.672257 6.813104 38 H 11.450058 9.802997 8.139308 7.338529 8.390984 39 H 13.614246 12.077121 10.213831 9.440722 10.382358 40 H 12.469275 11.495549 9.142874 8.436451 8.971721 41 H 10.032976 9.047055 6.716715 5.959257 6.533972 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806345 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550479 4.681612 4.983572 4.278510 3.001581 22 C 4.499929 5.668782 6.090601 5.496084 4.297564 23 C 6.443784 7.635987 8.236322 7.802402 6.666592 24 C 6.553994 7.637316 8.006602 7.404609 6.311725 25 C 7.861125 8.855491 9.106012 8.442831 7.428723 26 C 8.979275 10.010520 10.355319 9.762076 8.738476 27 C 10.206591 11.174999 11.429594 10.791952 9.825503 28 C 10.447752 11.314680 11.399065 10.667032 9.783480 29 C 9.510879 10.313174 10.282495 9.478834 8.638432 30 C 8.184695 9.044019 9.080689 8.295740 7.386435 31 C 11.808062 12.627156 12.650819 11.898877 11.068170 32 H 5.022141 5.272514 5.522898 5.428706 5.117090 33 H 4.326488 5.477619 6.377168 6.269669 5.258944 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848332 3.905027 2.692915 37 H 7.302582 8.501456 9.180699 8.817286 7.695645 38 H 9.020666 10.120555 10.603165 10.099115 9.031827 39 H 11.085675 12.078564 12.394018 11.799279 10.821066 40 H 9.929214 10.633746 10.463087 9.594562 8.846512 41 H 7.523099 8.313491 8.235891 7.376952 6.508098 42 H 4.065662 5.020357 5.102614 4.185224 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024017 4.730658 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220159 4.265429 2.794416 29 C 6.476243 5.552763 4.974254 3.757488 2.422286 30 C 5.109651 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748786 6.624667 5.695298 4.224309 32 H 6.611446 7.815416 9.847628 10.014192 11.360385 33 H 4.654046 5.271177 6.595635 7.207323 8.651508 34 H 3.879032 4.603662 6.250456 6.590819 7.961115 35 H 6.020369 7.086602 9.181387 8.919306 9.958125 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944460 38 H 6.206902 4.845774 2.715190 2.748221 2.168154 39 H 8.157888 6.876987 5.059204 4.653513 3.405155 40 H 6.958286 6.195208 5.919934 4.625466 3.406385 41 H 4.481714 3.781777 4.074657 2.669610 2.150343 42 H 2.694568 3.884270 6.082666 5.894701 7.090497 43 H 2.764275 3.470895 5.186834 5.365396 6.680053 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492300 13.744747 13.969751 12.973688 11.643783 33 H 9.496677 10.848674 11.411931 10.726925 9.359053 34 H 8.963630 10.245804 10.627427 9.804451 8.458996 35 H 11.203596 12.232545 12.149258 11.015983 9.868419 36 H 6.254932 7.328238 7.317985 6.226437 4.926350 37 H 2.887014 4.220744 5.270106 5.310312 4.321360 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876025 3.396044 2.145502 1.084091 42 H 8.291657 9.443226 9.555966 8.539664 7.252174 43 H 7.685592 8.936925 9.298527 8.492763 7.167834 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830314 4.165823 0.000000 34 H 12.014264 5.238748 3.876449 0.000000 35 H 13.357981 6.163869 7.358642 4.263467 0.000000 36 H 8.635853 6.801137 5.435130 4.512534 5.832781 37 H 6.601868 10.683925 7.201694 6.999935 10.110644 38 H 4.578028 12.488261 9.222515 8.875657 11.479575 39 H 2.673873 14.626067 11.561771 11.056326 13.198275 40 H 2.675617 13.320571 11.359751 10.323195 11.138698 41 H 4.594959 10.902175 8.938102 7.912118 9.009894 42 H 10.879795 4.589836 3.830850 4.538328 6.140696 43 H 10.673392 5.132858 2.757833 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610166 2.214331 0.000000 39 H 8.328860 4.661462 2.450466 0.000000 40 H 6.550763 6.335729 4.962030 4.307555 0.000000 41 H 4.118728 4.806706 4.304431 4.960357 2.477848 42 H 2.674340 7.055743 8.462805 10.374470 8.879933 43 H 3.312452 6.014274 7.645611 9.756632 9.027422 41 42 43 41 H 0.000000 42 H 6.516985 0.000000 43 H 6.661086 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149176 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050357934 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 3.55D-15 for 1985. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2285 181. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1985. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1956 1840. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000449 -0.000000069 -0.000000087 2 9 -0.000001378 0.000001008 0.000000623 3 9 0.000000250 -0.000000099 -0.000000043 4 8 -0.000000915 -0.000000052 -0.000000214 5 1 -0.000001028 0.000000212 0.000000007 6 7 -0.000001726 -0.000000598 -0.000000831 7 7 -0.000000915 -0.000000584 -0.000000647 8 7 -0.000000961 -0.000000565 -0.000000634 9 7 0.000000471 -0.000000005 0.000000139 10 7 0.000002671 0.000000188 0.000000613 11 6 -0.000001386 -0.000000610 -0.000000757 12 6 -0.000001439 -0.000000579 -0.000000761 13 6 -0.000000518 -0.000000548 -0.000000561 14 6 -0.000000488 -0.000000143 -0.000000255 15 6 -0.000000534 0.000000155 0.000000084 16 6 -0.000000983 0.000000457 0.000000205 17 6 -0.000000973 0.000000753 0.000000447 18 6 -0.000000568 0.000000748 0.000000545 19 6 -0.000000201 0.000000397 0.000000322 20 6 -0.000000184 0.000000224 0.000000109 21 6 -0.000000029 -0.000000079 -0.000000092 22 6 0.000000022 -0.000000072 0.000000010 23 6 -0.000000006 0.000000023 -0.000000003 24 6 0.000000482 -0.000000020 0.000000061 25 6 0.000000951 0.000000041 0.000000194 26 6 0.000000950 0.000000060 0.000000176 27 6 0.000001394 0.000000026 0.000000299 28 6 0.000001846 0.000000104 0.000000400 29 6 0.000001851 0.000000162 0.000000380 30 6 0.000001405 0.000000061 0.000000300 31 6 0.000002268 0.000000200 0.000000638 32 1 -0.000001489 -0.000000609 -0.000000773 33 1 -0.000001563 -0.000000599 -0.000000772 34 1 -0.000001280 0.000000476 0.000000184 35 1 -0.000000593 0.000000966 0.000000732 36 1 0.000000304 -0.000000061 -0.000000027 37 1 -0.000000104 0.000000026 -0.000000035 38 1 0.000000596 0.000000024 0.000000124 39 1 0.000001380 0.000000084 0.000000322 40 1 0.000002189 0.000000166 0.000000522 41 1 0.000001396 0.000000088 0.000000325 42 1 -0.000000186 -0.000000610 -0.000000555 43 1 -0.000000529 -0.000000745 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002671 RMS 0.000000755 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 0.000000017 Search for a local minimum. Step number 103 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 103 DE= 7.14D-11 DEPred=-1.37D-12 R=-5.22D+01 Trust test=-5.22D+01 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00036 0.00343 0.00503 0.00652 0.00976 Eigenvalues --- 0.01138 0.01484 0.01530 0.01701 0.01788 Eigenvalues --- 0.01817 0.01840 0.01895 0.02054 0.02065 Eigenvalues --- 0.02086 0.02124 0.02132 0.02142 0.02171 Eigenvalues --- 0.02175 0.02184 0.02202 0.02218 0.02236 Eigenvalues --- 0.02320 0.02417 0.02423 0.02473 0.02506 Eigenvalues --- 0.02523 0.04133 0.04748 0.04898 0.05405 Eigenvalues --- 0.05501 0.06285 0.06661 0.07171 0.07359 Eigenvalues --- 0.07490 0.08461 0.09351 0.11436 0.12696 Eigenvalues --- 0.14748 0.15652 0.15814 0.15907 0.15990 Eigenvalues --- 0.15998 0.16006 0.16009 0.16044 0.16103 Eigenvalues --- 0.16183 0.16383 0.18708 0.20984 0.22011 Eigenvalues --- 0.22554 0.22978 0.23072 0.23524 0.23797 Eigenvalues --- 0.23933 0.24246 0.24273 0.24734 0.25007 Eigenvalues --- 0.25181 0.25304 0.25521 0.25808 0.26311 Eigenvalues --- 0.27489 0.28523 0.31657 0.33638 0.34358 Eigenvalues --- 0.34392 0.34679 0.35000 0.35230 0.35326 Eigenvalues --- 0.35358 0.35406 0.35443 0.35593 0.35802 Eigenvalues --- 0.35852 0.36037 0.36286 0.36534 0.39769 Eigenvalues --- 0.40049 0.40465 0.41220 0.41824 0.42393 Eigenvalues --- 0.42919 0.43780 0.44889 0.45570 0.45747 Eigenvalues --- 0.46505 0.46542 0.46878 0.47258 0.48641 Eigenvalues --- 0.49324 0.50602 0.51450 0.51749 0.52198 Eigenvalues --- 0.53294 0.54069 0.54262 0.55714 0.57153 Eigenvalues --- 0.59855 0.66505 1.26457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.50553103D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40513 0.59487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 -0.00000 0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 -0.00000 0.00000 0.00000 3.18046 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 -0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 -0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 -0.00000 0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 -0.00000 0.00000 2.49639 R9 2.55576 -0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 0.00000 0.00000 -0.00000 0.00000 2.49614 R11 2.54527 0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 0.00000 -0.00000 0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 -0.00000 0.00000 0.00000 2.79508 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 -0.00000 0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 -0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 -0.00000 0.00000 0.00000 2.05074 R33 2.65810 -0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04423 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 -0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 0.00000 -0.00000 0.00000 2.65045 R38 2.61953 0.00000 -0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 -0.00000 -0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 0.00000 -0.00000 0.00000 0.00000 2.64870 R41 2.04909 0.00000 -0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 -0.00000 0.00000 0.00000 2.61743 R45 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R46 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 0.00000 -0.00000 0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 -0.00000 0.00000 -0.00000 1.78766 A4 1.78568 0.00000 0.00000 -0.00000 0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 -0.00000 0.00000 2.25391 A8 1.95787 -0.00000 0.00000 -0.00000 0.00000 1.95787 A9 2.01043 -0.00000 -0.00000 0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 0.00000 1.92544 A13 2.21616 -0.00000 -0.00000 0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 0.00000 -0.00000 0.00000 0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 -0.00000 0.00000 1.92154 A19 1.88471 -0.00000 -0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 -0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 0.00000 0.00000 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0.00000 2.10963 A60 2.06866 -0.00000 -0.00000 -0.00000 -0.00000 2.06866 A61 2.08931 -0.00000 0.00000 -0.00000 0.00000 2.08931 A62 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A63 2.09503 -0.00000 0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 -0.00000 -0.00000 -0.00000 -0.00000 2.09720 A65 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A66 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 -0.00000 -0.00000 -0.00000 -0.00000 2.09447 A69 2.10037 0.00000 -0.00000 0.00000 0.00000 2.10037 A70 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 0.00000 -0.00000 0.00000 0.00000 2.07967 A72 2.09744 -0.00000 -0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 0.00000 -0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 -0.00000 -0.00000 0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 -0.00000 0.00000 3.08056 D3 0.00182 -0.00000 0.00000 -0.00000 0.00000 0.00182 D4 3.13672 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0.00000 0.00000 -3.12981 D41 2.00260 0.00000 0.00000 0.00000 0.00000 2.00260 D42 -1.08520 0.00000 0.00000 0.00000 0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 0.00000 0.00000 -2.18309 D44 1.01229 -0.00000 0.00000 0.00000 0.00000 1.01229 D45 0.11203 -0.00000 -0.00000 -0.00000 -0.00000 0.11202 D46 -3.02588 -0.00000 -0.00000 0.00000 -0.00000 -3.02588 D47 -1.93161 -0.00000 -0.00000 -0.00000 -0.00000 -1.93161 D48 1.21367 -0.00000 -0.00000 -0.00000 -0.00000 1.21367 D49 2.25254 -0.00000 -0.00000 -0.00000 -0.00000 2.25254 D50 -0.88537 -0.00000 -0.00000 0.00000 -0.00000 -0.88537 D51 -3.11150 -0.00000 -0.00000 -0.00000 -0.00000 -3.11150 D52 -0.02702 -0.00000 -0.00000 -0.00000 -0.00000 -0.02702 D53 -0.02153 -0.00000 0.00000 0.00000 0.00000 -0.02153 D54 3.06296 0.00000 0.00000 0.00000 0.00000 3.06296 D55 0.05263 0.00000 0.00000 0.00000 0.00000 0.05263 D56 -3.12650 0.00000 0.00000 0.00000 0.00000 -3.12650 D57 -3.03616 0.00000 0.00000 -0.00000 0.00000 -3.03616 D58 0.06789 0.00000 0.00000 -0.00000 0.00000 0.06789 D59 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 0.00000 0.00000 0.00000 0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 -0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12300 0.00000 0.00000 0.00000 0.00000 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 0.00000 -0.00000 0.00354 D76 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 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-0.00409 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.317854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190275 5.354457 7.722091 2 9 0 -0.344008 7.429789 1.434605 3 9 0 2.934382 10.161150 4.812044 4 8 0 2.704694 5.928747 5.037164 5 1 0 1.758405 5.737546 4.980420 6 7 0 5.193133 6.071989 1.651750 7 7 0 4.919351 8.139129 2.531010 8 7 0 4.746130 7.191224 3.480001 9 7 0 1.870566 7.727011 8.747128 10 7 0 -0.083969 9.144912 15.957698 11 6 0 5.185172 7.417339 1.457168 12 6 0 4.908816 5.969096 2.937716 13 6 0 4.398253 7.547534 4.833174 14 6 0 2.893237 7.321126 5.129240 15 6 0 2.002714 8.103248 4.109086 16 6 0 1.188289 7.402125 3.213856 17 6 0 0.434968 8.117598 2.294462 18 6 0 0.419858 9.513686 2.277647 19 6 0 1.253697 10.206748 3.140474 20 6 0 2.035007 9.495764 4.012567 21 6 0 2.540025 7.843624 6.467130 22 6 0 2.190740 7.122122 7.591761 23 6 0 1.766266 5.502503 9.344086 24 6 0 1.638429 6.849374 9.728966 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088872 6.426557 12.139419 27 6 0 0.740197 6.891740 13.397821 28 6 0 0.569741 8.267099 13.607348 29 6 0 0.752304 9.169069 12.548985 30 6 0 1.100384 8.693411 11.295569 31 6 0 0.209352 8.751036 14.903697 32 1 0 5.387088 7.879748 0.500210 33 1 0 4.812952 5.058637 3.511153 34 1 0 1.162585 6.319532 3.176736 35 1 0 -0.287900 10.011841 1.614656 36 1 0 2.549579 8.921496 6.592727 37 1 0 1.620470 4.619412 9.951616 38 1 0 1.220964 5.359269 12.000095 39 1 0 0.600866 6.196381 14.218092 40 1 0 0.620287 10.232786 12.714069 41 1 0 1.242777 9.382996 10.471282 42 1 0 4.653377 8.595537 4.974124 43 1 0 4.975033 6.932531 5.528055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089575 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801789 4.456078 4.580343 0.967078 0.000000 6 N 6.810363 5.705322 5.640093 4.204031 4.794711 7 N 6.492270 5.422934 3.637553 4.008903 4.664632 8 N 5.282180 5.490908 3.725216 2.861130 3.645674 9 N 2.604213 7.646285 4.747802 4.206347 4.261296 10 N 9.346923 14.626330 11.591756 11.720854 11.640667 11 C 7.243904 5.529240 4.883621 4.602722 5.194011 12 C 5.537011 5.655539 4.998481 3.044251 3.761827 13 C 4.246244 5.835510 2.995723 2.351643 3.204144 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543658 3.621257 2.365822 2.466284 2.532875 16 C 5.051841 2.348283 3.635280 2.791913 2.493312 17 C 6.338391 1.348791 4.094069 4.179131 3.824984 18 C 7.076406 2.374202 3.628390 5.068254 4.832797 19 C 6.738926 3.629621 2.370850 4.899400 4.859414 20 C 5.561932 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815085 2.875023 2.395552 2.693845 22 C 1.772462 6.665596 4.185155 2.866052 2.987149 23 C 1.683024 8.409969 6.603552 4.428533 4.369998 24 C 2.562588 8.547711 6.068235 4.898722 4.878446 25 C 3.992440 9.774580 7.074984 6.358556 6.314356 26 C 4.677101 10.846782 8.428732 7.300734 7.223176 27 C 6.056391 12.024289 9.445584 8.642175 8.556959 28 C 6.763569 12.235674 9.302491 9.136409 9.068376 29 C 6.318064 11.302940 8.099750 8.410646 8.370828 30 C 5.010611 10.045975 6.895934 7.027432 7.003658 31 C 8.187568 13.545049 10.547781 10.561274 10.485805 32 H 8.291699 5.824175 5.460080 5.620106 6.150500 33 H 4.969702 6.043893 5.590794 2.744185 3.456865 34 H 4.758967 2.556856 4.535584 2.447857 1.986702 35 H 8.070522 2.588931 4.541881 6.110715 5.812515 36 H 3.758767 6.099529 2.203553 3.376445 3.655547 37 H 2.415730 9.181333 7.671534 5.200167 5.097258 38 H 4.386446 10.879604 8.812601 7.142000 7.050374 39 H 6.740407 12.877563 10.470837 9.422693 9.321212 40 H 7.154216 11.662460 8.234207 9.044577 9.017306 41 H 4.968393 9.380535 5.957686 6.602929 6.610956 42 H 4.911496 6.233860 2.330742 3.303499 4.068048 43 H 3.880592 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007680 6.935782 6.024829 0.000000 10 N 15.554768 14.363871 13.521822 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014115 15.524618 12 C 1.321034 2.207841 1.346899 6.787525 14.301526 13 C 3.595904 2.433411 1.441892 4.662666 12.099462 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655153 12.075965 16 C 4.499801 3.863972 3.574010 5.584635 12.925226 17 C 5.218978 4.490669 4.566158 6.621964 13.711626 18 C 5.917869 4.711586 5.055306 6.866655 13.694293 19 C 5.901838 4.252472 4.626636 6.161510 12.930510 20 C 5.222016 3.514956 3.597877 5.056837 12.136693 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738016 5.838735 4.841628 1.342862 8.902522 23 C 8.440365 7.956868 6.791087 2.305574 7.773698 24 C 8.858987 8.014892 6.987433 1.337213 6.858080 25 C 10.281730 9.325376 8.352169 2.437193 5.387105 26 C 11.267736 10.484608 9.431107 3.716163 4.831590 27 C 12.588519 11.709351 10.700483 4.858431 3.508419 28 C 13.005021 11.900452 11.007401 5.060195 2.592689 29 C 12.168098 10.898848 10.104899 4.217127 3.509881 30 C 10.799337 9.576494 8.753921 2.832253 4.831356 31 C 14.409353 13.252997 12.390165 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572160 13.985491 34 H 4.316500 4.223882 3.700488 5.788912 13.148752 35 H 6.750224 5.609119 6.064392 7.794330 14.370665 36 H 6.286598 4.767124 4.184225 2.555249 9.730785 37 H 9.152141 8.850787 7.633202 3.342231 7.710920 38 H 11.107400 10.538941 9.400790 4.075534 5.629970 39 H 13.379735 12.609975 11.553333 5.821203 3.491284 40 H 12.672729 11.249891 10.561330 4.855793 3.492933 41 H 10.215294 8.838118 8.121290 2.471662 5.649576 42 H 4.206875 2.499571 2.052584 4.768012 11.974271 43 H 3.976661 3.231294 2.076979 4.542175 11.801085 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270065 1.550480 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365920 3.996517 3.598222 2.565561 1.398677 17 C 4.873999 5.004513 4.741062 3.835808 2.398103 18 C 5.270302 5.757652 5.120948 4.365376 2.801596 19 C 5.105960 5.599884 4.452515 3.869121 2.433917 20 C 4.557791 4.674555 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432381 22 C 6.832789 5.511582 3.558636 2.568484 3.623118 23 C 8.806759 7.150868 5.608728 4.726773 5.850214 24 C 9.018016 7.588899 5.663288 4.791093 5.769571 25 C 10.383195 9.014001 6.984055 6.162054 7.047040 26 C 11.483546 9.973594 8.098754 7.293737 8.254250 27 C 12.751990 11.297896 9.336199 8.555079 9.452105 28 C 13.025021 11.745188 9.600073 8.841483 9.607145 29 C 12.072585 10.949562 8.686545 7.940473 8.598337 30 C 10.728839 9.580175 7.345170 6.566666 7.266913 31 C 14.399538 13.153283 10.973183 10.236596 10.961724 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510355 3.770170 3.836838 2.794748 2.180994 35 H 6.058941 6.715663 6.196104 5.450860 3.887393 36 H 5.965133 5.257544 2.898516 2.195695 2.671528 37 H 9.627624 7.863184 6.518314 5.672258 6.813103 38 H 11.450062 9.803003 8.139314 7.338531 8.390982 39 H 13.614249 12.077125 10.213835 9.440722 10.382356 40 H 12.469272 11.495547 9.142872 8.436450 8.971720 41 H 10.032973 9.047053 6.716711 5.959256 6.533972 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806345 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550479 4.681611 4.983572 4.278509 3.001581 22 C 4.499928 5.668781 6.090600 5.496083 4.297564 23 C 6.443783 7.635985 8.236320 7.802401 6.666592 24 C 6.553992 7.637313 8.006599 7.404607 6.311724 25 C 7.861122 8.855488 9.106008 8.442829 7.428721 26 C 8.979270 10.010514 10.355313 9.762072 8.738474 27 C 10.206587 11.174993 11.429588 10.791948 9.825500 28 C 10.447749 11.314677 11.399060 10.667029 9.783478 29 C 9.510878 10.313173 10.282493 9.478832 8.638431 30 C 8.184694 9.044018 9.080688 8.295738 7.386434 31 C 11.808059 12.627151 12.650814 11.898873 11.068168 32 H 5.022142 5.272514 5.522899 5.428706 5.117090 33 H 4.326488 5.477620 6.377168 6.269669 5.258943 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946943 4.857253 4.848331 3.905027 2.692915 37 H 7.302580 8.501454 9.180696 8.817285 7.695645 38 H 9.020661 10.120547 10.603158 10.099110 9.031825 39 H 11.085670 12.078557 12.394010 11.799273 10.821063 40 H 9.929215 10.633747 10.463087 9.594562 8.846511 41 H 7.523101 8.313493 8.235893 7.376953 6.508098 42 H 4.065662 5.020357 5.102614 4.185224 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024018 4.730658 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419168 6.334501 5.220159 4.265430 2.794416 29 C 6.476242 5.552762 4.974254 3.757488 2.422286 30 C 5.109650 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748785 6.624667 5.695298 4.224309 32 H 6.611446 7.815416 9.847629 10.014192 11.360386 33 H 4.654047 5.271178 6.595637 7.207325 8.651510 34 H 3.879032 4.603661 6.250454 6.590817 7.961113 35 H 6.020368 7.086601 9.181384 8.919303 9.958121 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486786 1.081757 2.241121 2.944460 38 H 6.206903 4.845774 2.715190 2.748221 2.168154 39 H 8.157889 6.876987 5.059205 4.653513 3.405155 40 H 6.958285 6.195208 5.919935 4.625466 3.406385 41 H 4.481713 3.781776 4.074658 2.669610 2.150343 42 H 2.694569 3.884271 6.082667 5.894703 7.090499 43 H 2.764276 3.470896 5.186836 5.365398 6.680055 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492303 13.744749 13.969751 12.973687 11.643782 33 H 9.496681 10.848677 11.411933 10.726925 9.359053 34 H 8.963625 10.245799 10.627424 9.804450 8.458996 35 H 11.203589 12.232538 12.149252 11.015981 9.868417 36 H 6.254933 7.328238 7.317985 6.226436 4.926349 37 H 2.887014 4.220744 5.270107 5.310312 4.321361 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876025 3.396044 2.145502 1.084091 42 H 8.291661 9.443229 9.555968 8.539663 7.252173 43 H 7.685597 8.936930 9.298530 8.492763 7.167833 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830316 4.165823 0.000000 34 H 12.014261 5.238749 3.876450 0.000000 35 H 13.357975 6.163870 7.358642 4.263467 0.000000 36 H 8.635852 6.801137 5.435130 4.512534 5.832780 37 H 6.601869 10.683926 7.201696 6.999933 10.110641 38 H 4.578028 12.488265 9.222521 8.875651 11.479566 39 H 2.673873 14.626070 11.561776 11.056321 13.198266 40 H 2.675617 13.320568 11.359750 10.323195 11.138697 41 H 4.594959 10.902172 8.938100 7.912120 9.009897 42 H 10.879796 4.589836 3.830850 4.538329 6.140697 43 H 10.673395 5.132858 2.757833 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610167 2.214330 0.000000 39 H 8.328861 4.661463 2.450466 0.000000 40 H 6.550762 6.335730 4.962030 4.307555 0.000000 41 H 4.118726 4.806707 4.304431 4.960357 2.477848 42 H 2.674340 7.055744 8.462811 10.374475 8.879930 43 H 3.312452 6.014276 7.645620 9.756639 9.027420 41 42 43 41 H 0.000000 42 H 6.516980 0.000000 43 H 6.661082 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149175 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050493650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 3.77D-15 for 3224. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3029 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3224. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3206 994. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000449 -0.000000040 -0.000000107 2 9 -0.000001391 0.000000994 0.000000602 3 9 0.000000234 -0.000000111 -0.000000051 4 8 -0.000000943 -0.000000053 -0.000000214 5 1 -0.000001004 0.000000210 0.000000004 6 7 -0.000001725 -0.000000604 -0.000000828 7 7 -0.000000916 -0.000000583 -0.000000644 8 7 -0.000000956 -0.000000566 -0.000000650 9 7 0.000000495 -0.000000005 0.000000064 10 7 0.000002666 0.000000195 0.000000631 11 6 -0.000001385 -0.000000602 -0.000000752 12 6 -0.000001442 -0.000000584 -0.000000751 13 6 -0.000000522 -0.000000538 -0.000000551 14 6 -0.000000520 -0.000000116 -0.000000189 15 6 -0.000000536 0.000000170 0.000000073 16 6 -0.000000949 0.000000468 0.000000239 17 6 -0.000000981 0.000000729 0.000000450 18 6 -0.000000590 0.000000722 0.000000518 19 6 -0.000000172 0.000000495 0.000000349 20 6 -0.000000163 0.000000154 0.000000127 21 6 -0.000000040 -0.000000090 -0.000000064 22 6 0.000000038 -0.000000037 -0.000000045 23 6 0.000000001 -0.000000017 -0.000000023 24 6 0.000000481 0.000000014 0.000000087 25 6 0.000000941 0.000000055 0.000000209 26 6 0.000000945 0.000000046 0.000000213 27 6 0.000001386 0.000000104 0.000000325 28 6 0.000001836 0.000000120 0.000000435 29 6 0.000001837 0.000000116 0.000000438 30 6 0.000001394 0.000000090 0.000000318 31 6 0.000002303 0.000000151 0.000000509 32 1 -0.000001488 -0.000000608 -0.000000774 33 1 -0.000001563 -0.000000595 -0.000000775 34 1 -0.000001282 0.000000479 0.000000182 35 1 -0.000000600 0.000000972 0.000000721 36 1 0.000000307 -0.000000104 -0.000000029 37 1 -0.000000111 0.000000000 -0.000000014 38 1 0.000000611 0.000000014 0.000000120 39 1 0.000001397 0.000000086 0.000000310 40 1 0.000002181 0.000000151 0.000000508 41 1 0.000001385 0.000000086 0.000000314 42 1 -0.000000184 -0.000000625 -0.000000561 43 1 -0.000000527 -0.000000741 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000029 RMS 0.000000007 Search for a local minimum. Step number 104 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 104 DE= -6.64D-11 DEPred=-1.32D-12 R= 5.04D+01 Trust test= 5.04D+01 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 Eigenvalues --- 0.00042 0.00332 0.00505 0.00617 0.00972 Eigenvalues --- 0.01126 0.01478 0.01528 0.01701 0.01788 Eigenvalues --- 0.01798 0.01830 0.01898 0.02050 0.02064 Eigenvalues --- 0.02077 0.02125 0.02132 0.02147 0.02170 Eigenvalues --- 0.02175 0.02185 0.02202 0.02223 0.02237 Eigenvalues --- 0.02319 0.02413 0.02423 0.02470 0.02505 Eigenvalues --- 0.02524 0.04145 0.04744 0.04897 0.05406 Eigenvalues --- 0.05498 0.06218 0.06654 0.07109 0.07350 Eigenvalues --- 0.07489 0.08464 0.09337 0.11436 0.12686 Eigenvalues --- 0.14759 0.15652 0.15771 0.15905 0.15990 Eigenvalues --- 0.15998 0.16006 0.16011 0.16045 0.16103 Eigenvalues --- 0.16188 0.16344 0.18693 0.20887 0.22009 Eigenvalues --- 0.22556 0.22956 0.23068 0.23544 0.23799 Eigenvalues --- 0.23903 0.24247 0.24270 0.24728 0.25020 Eigenvalues --- 0.25181 0.25307 0.25523 0.25810 0.26334 Eigenvalues --- 0.27488 0.28529 0.31662 0.33600 0.34361 Eigenvalues --- 0.34372 0.34654 0.35000 0.35230 0.35326 Eigenvalues --- 0.35357 0.35400 0.35442 0.35592 0.35804 Eigenvalues --- 0.35852 0.36029 0.36321 0.36527 0.39667 Eigenvalues --- 0.39982 0.40672 0.41222 0.41817 0.42392 Eigenvalues --- 0.42905 0.43771 0.44852 0.45565 0.45748 Eigenvalues --- 0.46525 0.46551 0.46863 0.47259 0.48645 Eigenvalues --- 0.49313 0.50463 0.51456 0.51830 0.52204 Eigenvalues --- 0.53270 0.54066 0.54270 0.55709 0.57127 Eigenvalues --- 0.59834 0.66506 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-7.64392051D-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= 4.21810150D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18046 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 -0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 -0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 -0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 -0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 -0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93388 -0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A26 1.85190 0.00000 0.00000 0.00000 0.00000 1.85190 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 -0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 -0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 -0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 -0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 -0.00000 0.00000 -0.00000 -0.00000 2.07150 A40 2.04603 -0.00000 0.00000 -0.00000 -0.00000 2.04603 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A43 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 A45 2.01183 0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 0.00000 0.00000 0.00000 0.00000 1.96698 A47 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A49 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A51 2.23415 0.00000 0.00000 -0.00000 -0.00000 2.23415 A52 1.99519 -0.00000 0.00000 0.00000 0.00000 1.99519 A53 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A54 2.18772 0.00000 0.00000 -0.00000 -0.00000 2.18772 A55 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A56 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08057 -0.00000 0.00000 0.00000 0.00000 2.08057 A58 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A59 2.10963 0.00000 0.00000 -0.00000 -0.00000 2.10963 A60 2.06866 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.09503 0.00000 0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 -0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A73 3.14192 0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08056 -0.00000 0.00000 -0.00000 -0.00000 3.08055 D3 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D4 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D5 -2.88444 0.00000 0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78185 -0.00000 0.00000 -0.00000 -0.00000 -0.78186 D7 1.29855 0.00000 0.00000 -0.00000 -0.00000 1.29855 D8 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D9 3.13606 -0.00000 0.00000 0.00000 0.00000 3.13606 D10 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D11 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D12 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D13 -3.11439 -0.00000 0.00000 -0.00000 -0.00000 -3.11439 D14 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D15 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D17 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D18 3.11282 0.00000 0.00000 0.00000 0.00000 3.11282 D19 -0.03058 0.00000 0.00000 0.00000 0.00000 -0.03058 D20 1.78150 0.00000 0.00000 -0.00000 -0.00000 1.78150 D21 -0.33489 -0.00000 0.00000 0.00000 0.00000 -0.33489 D22 -2.41204 0.00000 0.00000 -0.00000 -0.00000 -2.41204 D23 -1.32248 0.00000 0.00000 -0.00000 -0.00000 -1.32248 D24 2.84432 -0.00000 0.00000 -0.00000 -0.00000 2.84432 D25 0.76717 0.00000 0.00000 -0.00000 -0.00000 0.76717 D26 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D27 -3.07963 0.00000 0.00000 0.00000 0.00000 -3.07963 D28 -0.00883 -0.00000 0.00000 -0.00000 -0.00000 -0.00883 D29 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 1.14124 -0.00000 0.00000 -0.00000 -0.00000 1.14124 D31 -0.97579 -0.00000 0.00000 -0.00000 -0.00000 -0.97579 D32 -3.02513 -0.00000 0.00000 -0.00000 -0.00000 -3.02514 D33 -3.05036 0.00000 0.00000 -0.00000 -0.00000 -3.05036 D34 1.11580 -0.00000 0.00000 -0.00000 -0.00000 1.11579 D35 -0.93354 -0.00000 0.00000 -0.00000 -0.00000 -0.93355 D36 -0.96168 0.00000 0.00000 -0.00000 -0.00000 -0.96168 D37 -3.07872 0.00000 0.00000 -0.00000 -0.00000 -3.07872 D38 1.15513 0.00000 0.00000 -0.00000 -0.00000 1.15513 D39 -0.04201 -0.00000 0.00000 -0.00000 -0.00000 -0.04201 D40 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D41 2.00260 -0.00000 0.00000 -0.00000 -0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 -0.00000 0.00000 -0.00000 -0.00000 -2.18309 D44 1.01229 -0.00000 0.00000 -0.00000 -0.00000 1.01229 D45 0.11202 0.00000 0.00000 0.00000 0.00000 0.11203 D46 -3.02588 0.00000 0.00000 0.00000 0.00000 -3.02588 D47 -1.93161 0.00000 0.00000 0.00001 0.00001 -1.93160 D48 1.21367 0.00000 0.00000 0.00000 0.00000 1.21368 D49 2.25254 0.00000 0.00000 0.00001 0.00001 2.25254 D50 -0.88537 0.00000 0.00000 0.00000 0.00000 -0.88536 D51 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D52 -0.02702 0.00000 0.00000 0.00000 0.00000 -0.02701 D53 -0.02153 0.00000 0.00000 -0.00000 -0.00000 -0.02153 D54 3.06296 -0.00000 0.00000 -0.00000 -0.00000 3.06296 D55 0.05263 -0.00000 0.00000 -0.00000 -0.00000 0.05263 D56 -3.12650 -0.00000 0.00000 -0.00000 -0.00000 -3.12650 D57 -3.03616 -0.00000 0.00000 -0.00000 -0.00000 -3.03616 D58 0.06789 -0.00000 0.00000 -0.00000 -0.00000 0.06789 D59 3.13898 -0.00000 0.00000 0.00000 0.00000 3.13898 D60 -0.05195 -0.00000 0.00000 0.00000 0.00000 -0.05195 D61 0.05231 -0.00000 0.00000 0.00000 0.00000 0.05231 D62 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 0.00000 0.00000 -0.03856 D71 0.07740 0.00000 0.00000 -0.00000 -0.00000 0.07740 D72 -3.12300 -0.00000 0.00000 -0.00001 -0.00001 -3.12301 D73 -3.06783 0.00000 0.00000 -0.00000 -0.00000 -3.06783 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00354 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13072 0.00000 0.00000 0.00000 0.00000 -3.13072 D78 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D79 -3.08418 0.00000 0.00000 0.00004 0.00004 -3.08414 D80 0.05771 0.00000 0.00000 0.00004 0.00004 0.05775 D81 0.06792 0.00000 0.00000 0.00005 0.00005 0.06796 D82 -3.07338 0.00000 0.00000 0.00004 0.00004 -3.07333 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00763 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13599 -0.00000 0.00000 -0.00000 -0.00000 3.13598 D94 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.760090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190255 5.354459 7.722087 2 9 0 -0.343995 7.429809 1.434585 3 9 0 2.934387 10.161152 4.812047 4 8 0 2.704677 5.928749 5.037162 5 1 0 1.758387 5.737553 4.980415 6 7 0 5.193133 6.071975 1.651761 7 7 0 4.919357 8.139117 2.531017 8 7 0 4.746127 7.191214 3.480009 9 7 0 1.870558 7.727013 8.747128 10 7 0 -0.083953 9.144904 15.957707 11 6 0 5.185180 7.417324 1.457177 12 6 0 4.908810 5.969085 2.937725 13 6 0 4.398246 7.547527 4.833180 14 6 0 2.893227 7.321127 5.129239 15 6 0 2.002714 8.103255 4.109081 16 6 0 1.188291 7.402136 3.213846 17 6 0 0.434978 8.117613 2.294448 18 6 0 0.419875 9.513701 2.277633 19 6 0 1.253713 10.206759 3.140466 20 6 0 2.035013 9.495770 4.012564 21 6 0 2.540014 7.843626 6.467129 22 6 0 2.190727 7.122124 7.591758 23 6 0 1.766252 5.502505 9.344083 24 6 0 1.638422 6.849376 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088922 6.426559 12.139431 27 6 0 0.740251 6.891741 13.397835 28 6 0 0.569749 8.267095 13.607353 29 6 0 0.752261 9.169063 12.548979 30 6 0 1.100337 8.693407 11.295561 31 6 0 0.209365 8.751030 14.903704 32 1 0 5.387103 7.879732 0.500219 33 1 0 4.812938 5.058627 3.511163 34 1 0 1.162583 6.319544 3.176724 35 1 0 -0.287874 10.011861 1.614637 36 1 0 2.549571 8.921498 6.592726 37 1 0 1.620451 4.619415 9.951613 38 1 0 1.221054 5.359276 12.000114 39 1 0 0.600961 6.196384 14.218114 40 1 0 0.620207 10.232777 12.714056 41 1 0 1.242691 9.382990 10.471266 42 1 0 4.653374 8.595529 4.974129 43 1 0 4.975020 6.932521 5.528063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089583 0.000000 3 F 5.668011 5.441992 0.000000 4 O 2.793432 4.952387 4.244605 0.000000 5 H 2.801791 4.456081 4.580343 0.967079 0.000000 6 N 6.810357 5.705319 5.640099 4.204030 4.794712 7 N 6.492266 5.422929 3.637558 4.008902 4.664632 8 N 5.282175 5.490905 3.725220 2.861129 3.645674 9 N 2.604214 7.646297 4.747802 4.206347 4.261298 10 N 9.346922 14.626355 11.591759 11.720854 11.640670 11 C 7.243900 5.529235 4.883627 4.602721 5.194011 12 C 5.537004 5.655537 4.998485 3.044250 3.761828 13 C 4.246240 5.835508 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543661 3.621257 2.365822 2.466284 2.532876 16 C 5.051846 2.348284 3.635280 2.791913 2.493314 17 C 6.338398 1.348791 4.094069 4.179131 3.824986 18 C 7.076413 2.374202 3.628390 5.068254 4.832798 19 C 6.738930 3.629621 2.370850 4.899400 4.859415 20 C 5.561934 4.071100 1.375056 3.771191 3.890688 21 C 2.809484 5.815088 2.875022 2.395552 2.693844 22 C 1.772463 6.665604 4.185154 2.866052 2.987150 23 C 1.683024 8.409983 6.603550 4.428533 4.370001 24 C 2.562588 8.547726 6.068234 4.898721 4.878449 25 C 3.992440 9.774599 7.074984 6.358556 6.314359 26 C 4.677100 10.846820 8.428729 7.300734 7.223186 27 C 6.056390 12.024328 9.445582 8.642174 8.556968 28 C 6.763568 12.235696 9.302492 9.136409 9.068379 29 C 6.318064 11.302944 8.099755 8.410646 8.370825 30 C 5.010610 10.045976 6.895939 7.027432 7.003654 31 C 8.187567 13.545073 10.547783 10.561274 10.485808 32 H 8.291695 5.824169 5.460087 5.620105 6.150501 33 H 4.969694 6.043893 5.590797 2.744185 3.456866 34 H 4.758972 2.556857 4.535584 2.447857 1.986705 35 H 8.070530 2.588930 4.541881 6.110715 5.812517 36 H 3.758767 6.099531 2.203552 3.376445 3.655547 37 H 2.415731 9.181347 7.671533 5.200167 5.097261 38 H 4.386444 10.879655 8.812595 7.141999 7.050389 39 H 6.740405 12.877612 10.470833 9.422693 9.321225 40 H 7.154215 11.662452 8.234215 9.044577 9.017300 41 H 4.968393 9.380517 5.957695 6.602929 6.610945 42 H 4.911493 6.233858 2.330743 3.303499 4.068048 43 H 3.880584 6.730214 3.885990 2.530415 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007677 6.935780 6.024826 0.000000 10 N 15.554762 14.363869 13.521817 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014113 15.524615 12 C 1.321034 2.207841 1.346899 6.787521 14.301518 13 C 3.595904 2.433411 1.441892 4.662661 12.099456 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510354 3.316381 2.958694 4.655158 12.075974 16 C 4.499800 3.863968 3.574008 5.584644 12.925241 17 C 5.218977 4.490666 4.566156 6.621974 13.711647 18 C 5.917870 4.711584 5.055305 6.866666 13.694316 19 C 5.901840 4.252473 4.626637 6.161518 12.930528 20 C 5.222019 3.514958 3.597879 5.056841 12.136703 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738014 5.838733 4.841625 1.342862 8.902523 23 C 8.440358 7.956863 6.791080 2.305574 7.773696 24 C 8.858981 8.014888 6.987427 1.337213 6.858080 25 C 10.281724 9.325372 8.352163 2.437193 5.387104 26 C 11.267720 10.484594 9.431089 3.716162 4.831590 27 C 12.588504 11.709338 10.700467 4.858431 3.508419 28 C 13.005015 11.900449 11.007396 5.060196 2.592689 29 C 12.168101 10.898856 10.104904 4.217128 3.509881 30 C 10.799341 9.576502 8.753927 2.832255 4.831355 31 C 14.409347 13.252994 12.390160 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572155 13.985481 34 H 4.316496 4.223877 3.700484 5.788920 13.148766 35 H 6.750224 5.609116 6.064391 7.794343 14.370694 36 H 6.286600 4.767126 4.184226 2.555249 9.730788 37 H 9.152133 8.850782 7.633195 3.342231 7.710915 38 H 11.107375 10.538917 9.400762 4.075531 5.629971 39 H 13.379714 12.609956 11.553311 5.821202 3.491284 40 H 12.672739 11.249906 10.561343 4.855795 3.492933 41 H 10.215307 8.838136 8.121307 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768008 11.974267 43 H 3.976661 3.231293 2.076978 4.542167 11.801073 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198951 3.791062 2.563538 1.563796 0.000000 16 C 4.365918 3.996516 3.598221 2.565561 1.398677 17 C 4.873997 5.004513 4.741060 3.835807 2.398102 18 C 5.270301 5.757652 5.120947 4.365376 2.801596 19 C 5.105962 5.599886 4.452515 3.869121 2.433917 20 C 4.557794 4.674558 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432383 22 C 6.832787 5.511578 3.558632 2.568484 3.623121 23 C 8.806753 7.150860 5.608722 4.726772 5.850219 24 C 9.018012 7.588892 5.663281 4.791092 5.769577 25 C 10.383191 9.013993 6.984048 6.162054 7.047047 26 C 11.483532 9.973576 8.098735 7.293734 8.254262 27 C 12.751978 11.297879 9.336182 8.555077 9.452117 28 C 13.025018 11.745180 9.600067 8.841483 9.607153 29 C 12.072591 10.949565 8.686550 7.940475 8.598341 30 C 10.728846 9.580178 7.345177 6.566668 7.266915 31 C 14.399535 13.153275 10.973177 10.236596 10.961733 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510350 3.770167 3.836835 2.794748 2.180994 35 H 6.058939 6.715663 6.196102 5.450860 3.887393 36 H 5.965135 5.257545 2.898516 2.195695 2.671529 37 H 9.627619 7.863176 6.518309 5.672257 6.813108 38 H 11.450039 9.802974 8.139284 7.338525 8.390996 39 H 13.614231 12.077102 10.213812 9.440719 10.382370 40 H 12.469286 11.495557 9.142886 8.436455 8.971721 41 H 10.032989 9.047066 6.716731 5.959262 6.533969 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806345 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681614 4.983575 4.278511 3.001582 22 C 4.499934 5.668788 6.090607 5.496088 4.297566 23 C 6.443792 7.635997 8.236331 7.802408 6.666596 24 C 6.554002 7.637326 8.006612 7.404617 6.311729 25 C 7.861134 8.855503 9.106025 8.442841 7.428728 26 C 8.979293 10.010545 10.355343 9.762092 8.738485 27 C 10.206609 11.175024 11.429620 10.791970 9.825512 28 C 10.447763 11.314696 11.399081 10.667044 9.783487 29 C 9.510882 10.313178 10.282500 9.478839 8.638436 30 C 8.184696 9.044019 9.080691 8.295743 7.386437 31 C 11.808074 12.627172 12.650836 11.898890 11.068178 32 H 5.022139 5.272511 5.522898 5.428708 5.117093 33 H 4.326488 5.477620 6.377169 6.269671 5.258946 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857255 4.848334 3.905029 2.692916 37 H 7.302589 8.501466 9.180708 8.817292 7.695649 38 H 9.020691 10.120588 10.603197 10.099135 9.031837 39 H 11.085699 12.078596 12.394050 11.799300 10.821077 40 H 9.929212 10.633742 10.463084 9.594563 8.846515 41 H 7.523090 8.313479 8.235881 7.376947 6.508097 42 H 4.065660 5.020355 5.102612 4.185222 2.931016 43 H 4.462674 5.698481 6.162558 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624665 5.695298 4.224309 32 H 6.611446 7.815415 9.847624 10.014189 11.360383 33 H 4.654045 5.271174 6.595627 7.207316 8.651500 34 H 3.879034 4.603666 6.250463 6.590827 7.961124 35 H 6.020371 7.086609 9.181398 8.919319 9.958141 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944458 38 H 6.206897 4.845771 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481719 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884268 6.082662 5.894697 7.090493 43 H 2.764274 3.470890 5.186825 5.365387 6.680043 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492290 13.744738 13.969749 12.973695 11.643789 33 H 9.496660 10.848657 11.411923 10.726925 9.359054 34 H 8.963648 10.245822 10.627438 9.804453 8.458996 35 H 11.203626 12.232577 12.149278 11.015989 9.868421 36 H 6.254930 7.328237 7.317987 6.226441 4.926354 37 H 2.887013 4.220742 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291640 9.443211 9.555962 8.539671 7.252183 43 H 7.685567 8.936903 9.298517 8.492766 7.167839 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830305 4.165822 0.000000 34 H 12.014275 5.238743 3.876449 0.000000 35 H 13.358003 6.163868 7.358643 4.263467 0.000000 36 H 8.635855 6.801139 5.435130 4.512535 5.832783 37 H 6.601864 10.683921 7.201686 6.999943 10.110655 38 H 4.578029 12.488244 9.222490 8.875682 11.479614 39 H 2.673873 14.626053 11.561749 11.056350 13.198315 40 H 2.675617 13.320583 11.359757 10.323191 11.138695 41 H 4.594959 10.902188 8.938111 7.912109 9.009882 42 H 10.879791 4.589836 3.830850 4.538326 6.140694 43 H 10.673382 5.132858 2.757832 4.520975 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610161 2.214332 0.000000 39 H 8.328858 4.661461 2.450467 0.000000 40 H 6.550770 6.335725 4.962030 4.307555 0.000000 41 H 4.118736 4.806703 4.304431 4.960358 2.477848 42 H 2.674341 7.055739 8.462779 10.374450 8.879949 43 H 3.312451 6.014266 7.645574 9.756602 9.027435 41 42 43 41 H 0.000000 42 H 6.517006 0.000000 43 H 6.661106 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048766546 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 3.33D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2301 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3055. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3193 1089. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000449 -0.000000050 -0.000000101 2 9 -0.000001385 0.000000994 0.000000602 3 9 0.000000219 -0.000000123 -0.000000068 4 8 -0.000000949 -0.000000090 -0.000000208 5 1 -0.000000999 0.000000218 0.000000006 6 7 -0.000001745 -0.000000609 -0.000000832 7 7 -0.000000897 -0.000000569 -0.000000664 8 7 -0.000000974 -0.000000585 -0.000000665 9 7 0.000000498 -0.000000017 0.000000034 10 7 0.000002669 0.000000196 0.000000637 11 6 -0.000001390 -0.000000581 -0.000000746 12 6 -0.000001415 -0.000000594 -0.000000742 13 6 -0.000000548 -0.000000560 -0.000000530 14 6 -0.000000526 -0.000000047 -0.000000209 15 6 -0.000000509 0.000000113 0.000000107 16 6 -0.000000950 0.000000493 0.000000229 17 6 -0.000000996 0.000000719 0.000000437 18 6 -0.000000585 0.000000719 0.000000522 19 6 -0.000000166 0.000000502 0.000000371 20 6 -0.000000145 0.000000198 0.000000116 21 6 -0.000000038 -0.000000094 -0.000000094 22 6 0.000000025 -0.000000029 0.000000001 23 6 0.000000019 0.000000005 -0.000000053 24 6 0.000000467 -0.000000003 0.000000139 25 6 0.000000945 0.000000058 0.000000192 26 6 0.000000944 0.000000045 0.000000193 27 6 0.000001377 0.000000106 0.000000327 28 6 0.000001840 0.000000120 0.000000434 29 6 0.000001842 0.000000120 0.000000445 30 6 0.000001404 0.000000076 0.000000314 31 6 0.000002297 0.000000151 0.000000510 32 1 -0.000001490 -0.000000609 -0.000000778 33 1 -0.000001564 -0.000000588 -0.000000773 34 1 -0.000001288 0.000000473 0.000000186 35 1 -0.000000610 0.000000972 0.000000724 36 1 0.000000303 -0.000000100 -0.000000024 37 1 -0.000000120 0.000000001 -0.000000019 38 1 0.000000600 0.000000013 0.000000124 39 1 0.000001386 0.000000081 0.000000307 40 1 0.000002197 0.000000150 0.000000511 41 1 0.000001399 0.000000090 0.000000319 42 1 -0.000000177 -0.000000621 -0.000000561 43 1 -0.000000518 -0.000000739 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000755 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 105 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 105 DE= 7.87D-11 DEPred=-1.76D-12 R=-4.47D+01 Trust test=-4.47D+01 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 Eigenvalues --- 0.00037 0.00340 0.00504 0.00652 0.00975 Eigenvalues --- 0.01138 0.01483 0.01529 0.01701 0.01788 Eigenvalues --- 0.01816 0.01836 0.01897 0.02053 0.02065 Eigenvalues --- 0.02082 0.02124 0.02132 0.02144 0.02171 Eigenvalues --- 0.02175 0.02183 0.02202 0.02220 0.02236 Eigenvalues --- 0.02320 0.02416 0.02424 0.02472 0.02506 Eigenvalues --- 0.02522 0.04144 0.04749 0.04903 0.05413 Eigenvalues --- 0.05505 0.06270 0.06659 0.07176 0.07348 Eigenvalues --- 0.07491 0.08459 0.09353 0.11510 0.12689 Eigenvalues --- 0.14753 0.15641 0.15804 0.15908 0.15991 Eigenvalues --- 0.15997 0.16006 0.16009 0.16045 0.16104 Eigenvalues --- 0.16181 0.16366 0.18717 0.21039 0.22010 Eigenvalues --- 0.22557 0.22950 0.23071 0.23537 0.23799 Eigenvalues --- 0.23916 0.24246 0.24275 0.24733 0.25011 Eigenvalues --- 0.25186 0.25306 0.25520 0.25805 0.26324 Eigenvalues --- 0.27502 0.28531 0.31671 0.33533 0.34356 Eigenvalues --- 0.34403 0.34642 0.35000 0.35229 0.35326 Eigenvalues --- 0.35358 0.35406 0.35443 0.35590 0.35803 Eigenvalues --- 0.35850 0.36027 0.36262 0.36490 0.39606 Eigenvalues --- 0.40021 0.40517 0.41200 0.41819 0.42392 Eigenvalues --- 0.42935 0.43782 0.44879 0.45568 0.45745 Eigenvalues --- 0.46488 0.46528 0.46874 0.47262 0.48636 Eigenvalues --- 0.49305 0.50473 0.51455 0.51748 0.52177 Eigenvalues --- 0.53279 0.54015 0.54280 0.55707 0.57100 Eigenvalues --- 0.59852 0.66467 1.26450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.27629773D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29134 0.70866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34947 -0.00000 -0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 -0.00000 0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 -0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 -0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 -0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 -0.00000 0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 -0.00000 0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 -0.00000 0.00000 -0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 -0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 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1.78568 0.00000 -0.00000 0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 -0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 -0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 -0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 -0.00000 0.00000 1.90752 A18 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 -0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 -0.00000 0.00000 -0.00000 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0.00000 2.10963 A60 2.06867 -0.00000 -0.00000 -0.00000 -0.00000 2.06866 A61 2.08931 0.00000 0.00000 0.00000 0.00000 2.08931 A62 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09720 -0.00000 -0.00000 0.00000 -0.00000 2.09720 A65 2.09241 0.00000 0.00000 -0.00000 0.00000 2.09241 A66 2.09358 -0.00000 0.00000 -0.00000 0.00000 2.09358 A67 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A68 2.09447 0.00000 -0.00000 0.00000 -0.00000 2.09447 A69 2.10037 -0.00000 -0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A71 2.07967 0.00000 -0.00000 0.00000 -0.00000 2.07967 A72 2.09744 -0.00000 -0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 0.00000 -0.00000 0.00000 -0.00000 3.14192 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 -0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 0.00000 0.00000 3.08055 D3 0.00182 -0.00000 0.00000 -0.00000 0.00000 0.00182 D4 3.13672 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0.00000 0.06789 D59 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 -0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 0.00000 -0.00000 3.05220 D69 3.06469 0.00000 -0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 -0.00000 0.00000 0.07740 D72 -3.12301 -0.00000 0.00000 -0.00000 0.00000 -3.12300 D73 -3.06783 -0.00000 0.00000 -0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 -0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 0.00000 -0.00000 0.00354 D76 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D77 -3.13072 0.00000 -0.00000 0.00000 -0.00000 -3.13072 D78 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D79 -3.08414 -0.00000 -0.00003 -0.00000 -0.00003 -3.08417 D80 0.05775 -0.00000 -0.00003 -0.00000 -0.00003 0.05772 D81 0.06796 -0.00000 -0.00003 0.00000 -0.00003 0.06793 D82 -3.07333 -0.00000 -0.00003 -0.00000 -0.00003 -3.07336 D83 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13888 D84 0.00763 -0.00000 -0.00000 0.00000 -0.00000 0.00762 D85 0.00241 0.00000 -0.00000 0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 -0.00000 0.00000 -0.00000 -3.13427 D87 3.13911 0.00000 -0.00000 0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D93 3.13598 0.00000 0.00000 -0.00000 0.00000 3.13598 D94 -0.00409 0.00000 0.00000 -0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.286801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190269 5.354458 7.722089 2 9 0 -0.344003 7.429795 1.434598 3 9 0 2.934383 10.161151 4.812045 4 8 0 2.704689 5.928748 5.037164 5 1 0 1.758400 5.737548 4.980419 6 7 0 5.193133 6.071985 1.651753 7 7 0 4.919353 8.139126 2.531012 8 7 0 4.746130 7.191221 3.480004 9 7 0 1.870564 7.727012 8.747128 10 7 0 -0.083964 9.144910 15.957701 11 6 0 5.185175 7.417335 1.457171 12 6 0 4.908814 5.969093 2.937719 13 6 0 4.398251 7.547532 4.833176 14 6 0 2.893234 7.321127 5.129240 15 6 0 2.002714 8.103250 4.109085 16 6 0 1.188290 7.402128 3.213853 17 6 0 0.434971 8.117602 2.294458 18 6 0 0.419863 9.513690 2.277642 19 6 0 1.253701 10.206752 3.140471 20 6 0 2.035009 9.495765 4.012566 21 6 0 2.540021 7.843624 6.467130 22 6 0 2.190736 7.122122 7.591760 23 6 0 1.766261 5.502504 9.344085 24 6 0 1.638427 6.849374 9.728966 25 6 0 1.271641 7.319079 11.074099 26 6 0 1.088887 6.426557 12.139423 27 6 0 0.740213 6.891740 13.397825 28 6 0 0.569744 8.267098 13.607350 29 6 0 0.752292 9.169068 12.548984 30 6 0 1.100370 8.693409 11.295567 31 6 0 0.209356 8.751034 14.903699 32 1 0 5.387092 7.879744 0.500213 33 1 0 4.812947 5.058634 3.511156 34 1 0 1.162585 6.319535 3.176732 35 1 0 -0.287892 10.011847 1.614650 36 1 0 2.549576 8.921497 6.592727 37 1 0 1.620464 4.619413 9.951615 38 1 0 1.220990 5.359271 12.000101 39 1 0 0.600894 6.196382 14.218098 40 1 0 0.620264 10.232784 12.714065 41 1 0 1.242752 9.382994 10.471277 42 1 0 4.653376 8.595535 4.974126 43 1 0 4.975029 6.932528 5.528057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089577 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801790 4.456079 4.580343 0.967078 0.000000 6 N 6.810361 5.705320 5.640095 4.204031 4.794711 7 N 6.492269 5.422932 3.637554 4.008903 4.664632 8 N 5.282179 5.490906 3.725217 2.861130 3.645674 9 N 2.604213 7.646289 4.747802 4.206347 4.261296 10 N 9.346922 14.626338 11.591756 11.720854 11.640668 11 C 7.243903 5.529238 4.883622 4.602722 5.194011 12 C 5.537009 5.655538 4.998482 3.044251 3.761828 13 C 4.246243 5.835509 2.995723 2.351643 3.204144 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543659 3.621257 2.365822 2.466284 2.532875 16 C 5.051842 2.348283 3.635280 2.791913 2.493312 17 C 6.338393 1.348791 4.094069 4.179131 3.824984 18 C 7.076408 2.374202 3.628390 5.068254 4.832797 19 C 6.738927 3.629621 2.370850 4.899400 4.859414 20 C 5.561933 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815086 2.875023 2.395552 2.693845 22 C 1.772462 6.665599 4.185155 2.866052 2.987150 23 C 1.683024 8.409973 6.603551 4.428533 4.369999 24 C 2.562588 8.547716 6.068235 4.898722 4.878447 25 C 3.992440 9.774586 7.074984 6.358556 6.314357 26 C 4.677101 10.846793 8.428731 7.300734 7.223180 27 C 6.056391 12.024301 9.445583 8.642174 8.556962 28 C 6.763569 12.235681 9.302491 9.136409 9.068377 29 C 6.318064 11.302942 8.099751 8.410646 8.370828 30 C 5.010610 10.045976 6.895935 7.027432 7.003657 31 C 8.187568 13.545057 10.547781 10.561274 10.485806 32 H 8.291698 5.824173 5.460082 5.620106 6.150500 33 H 4.969700 6.043892 5.590795 2.744185 3.456866 34 H 4.758968 2.556856 4.535584 2.447857 1.986703 35 H 8.070524 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099530 2.203553 3.376445 3.655547 37 H 2.415730 9.181337 7.671533 5.200167 5.097259 38 H 4.386446 10.879619 8.812599 7.142000 7.050379 39 H 6.740406 12.877578 10.470835 9.422693 9.321216 40 H 7.154216 11.662458 8.234209 9.044577 9.017305 41 H 4.968393 9.380530 5.957689 6.602929 6.610953 42 H 4.911495 6.233860 2.330742 3.303499 4.068048 43 H 3.880589 6.730214 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007679 6.935781 6.024828 0.000000 10 N 15.554767 14.363870 13.521821 7.604142 0.000000 11 C 1.359372 1.320901 2.082245 8.014114 15.524617 12 C 1.321034 2.207841 1.346899 6.787524 14.301524 13 C 3.595904 2.433411 1.441892 4.662664 12.099460 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655155 12.075967 16 C 4.499800 3.863970 3.574009 5.584638 12.925230 17 C 5.218977 4.490668 4.566157 6.621967 13.711633 18 C 5.917869 4.711585 5.055306 6.866658 13.694300 19 C 5.901838 4.252472 4.626636 6.161512 12.930516 20 C 5.222017 3.514956 3.597878 5.056838 12.136696 21 C 5.776293 4.608857 3.770340 2.379110 9.932250 22 C 6.738016 5.838734 4.841627 1.342862 8.902522 23 C 8.440363 7.956867 6.791085 2.305574 7.773697 24 C 8.858986 8.014890 6.987431 1.337213 6.858080 25 C 10.281728 9.325374 8.352167 2.437193 5.387105 26 C 11.267732 10.484604 9.431102 3.716162 4.831590 27 C 12.588515 11.709347 10.700478 4.858431 3.508419 28 C 13.005020 11.900451 11.007400 5.060195 2.592689 29 C 12.168099 10.898850 10.104901 4.217127 3.509881 30 C 10.799338 9.576496 8.753922 2.832254 4.831356 31 C 14.409351 13.252996 12.390163 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445882 33 H 2.151464 3.234414 2.133861 6.572159 13.985488 34 H 4.316498 4.223881 3.700487 5.788915 13.148756 35 H 6.750224 5.609118 6.064392 7.794334 14.370674 36 H 6.286599 4.767124 4.184226 2.555249 9.730786 37 H 9.152139 8.850785 7.633200 3.342231 7.710918 38 H 11.107393 10.538934 9.400782 4.075533 5.629970 39 H 13.379729 12.609969 11.553327 5.821203 3.491284 40 H 12.672731 11.249895 10.561333 4.855794 3.492933 41 H 10.215297 8.838123 8.121295 2.471663 5.649576 42 H 4.206875 2.499572 2.052584 4.768011 11.974270 43 H 3.976661 3.231294 2.076979 4.542172 11.801081 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550480 0.000000 15 C 4.198950 3.791061 2.563538 1.563796 0.000000 16 C 4.365919 3.996516 3.598222 2.565561 1.398677 17 C 4.873998 5.004513 4.741061 3.835808 2.398103 18 C 5.270301 5.757652 5.120948 4.365376 2.801596 19 C 5.105960 5.599885 4.452515 3.869121 2.433917 20 C 4.557792 4.674556 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432382 22 C 6.832789 5.511581 3.558635 2.568484 3.623119 23 C 8.806757 7.150865 5.608726 4.726772 5.850215 24 C 9.018015 7.588897 5.663286 4.791092 5.769573 25 C 10.383193 9.013998 6.984053 6.162054 7.047043 26 C 11.483542 9.973589 8.098748 7.293736 8.254254 27 C 12.751987 11.297891 9.336194 8.555079 9.452109 28 C 13.025020 11.745185 9.600071 8.841483 9.607148 29 C 12.072586 10.949563 8.686546 7.940473 8.598338 30 C 10.728841 9.580176 7.345172 6.566666 7.266914 31 C 14.399537 13.153281 10.973181 10.236596 10.961727 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186241 34 H 4.510353 3.770169 3.836837 2.794748 2.180994 35 H 6.058940 6.715663 6.196103 5.450860 3.887393 36 H 5.965133 5.257544 2.898516 2.195695 2.671528 37 H 9.627623 7.863182 6.518313 5.672257 6.813105 38 H 11.450055 9.802994 8.139305 7.338529 8.390986 39 H 13.614244 12.077119 10.213828 9.440721 10.382360 40 H 12.469276 11.495550 9.142876 8.436452 8.971721 41 H 10.032977 9.047057 6.716717 5.959258 6.533971 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550480 4.681612 4.983573 4.278510 3.001581 22 C 4.499930 5.668783 6.090602 5.496084 4.297564 23 C 6.443785 7.635989 8.236323 7.802403 6.666593 24 C 6.553995 7.637317 8.006603 7.404610 6.311726 25 C 7.861126 8.855493 9.106013 8.442832 7.428723 26 C 8.979277 10.010523 10.355322 9.762078 8.738477 27 C 10.206594 11.175002 11.429598 10.791954 9.825504 28 C 10.447753 11.314683 11.399067 10.667033 9.783481 29 C 9.510880 10.313175 10.282496 9.478835 8.638432 30 C 8.184695 9.044019 9.080689 8.295740 7.386435 31 C 11.808064 12.627158 12.650821 11.898878 11.068171 32 H 5.022141 5.272513 5.522898 5.428706 5.117091 33 H 4.326488 5.477619 6.377168 6.269669 5.258944 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946944 4.857254 4.848332 3.905027 2.692915 37 H 7.302583 8.501458 9.180700 8.817287 7.695646 38 H 9.020670 10.120559 10.603169 10.099117 9.031828 39 H 11.085679 12.078569 12.394022 11.799281 10.821067 40 H 9.929214 10.633746 10.463086 9.594562 8.846513 41 H 7.523098 8.313490 8.235890 7.376952 6.508098 42 H 4.065661 5.020357 5.102614 4.185224 2.931017 43 H 4.462674 5.698482 6.162559 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024017 4.730658 3.021030 2.508201 1.401752 27 C 7.223568 5.988947 4.406309 3.777448 2.421722 28 C 7.419169 6.334501 5.220159 4.265429 2.794416 29 C 6.476243 5.552763 4.974254 3.757488 2.422286 30 C 5.109651 4.168456 3.799154 2.478752 1.402557 31 C 8.799494 7.748786 6.624667 5.695298 4.224309 32 H 6.611446 7.815416 9.847627 10.014191 11.360385 33 H 4.654046 5.271177 6.595634 7.207322 8.651507 34 H 3.879033 4.603662 6.250457 6.590820 7.961116 35 H 6.020369 7.086603 9.181388 8.919308 9.958127 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944460 38 H 6.206901 4.845773 2.715190 2.748221 2.168154 39 H 8.157888 6.876987 5.059204 4.653513 3.405155 40 H 6.958287 6.195209 5.919934 4.625466 3.406385 41 H 4.481715 3.781777 4.074657 2.669610 2.150343 42 H 2.694568 3.884270 6.082666 5.894701 7.090497 43 H 2.764275 3.470894 5.186833 5.365395 6.680051 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492299 13.744746 13.969750 12.973689 11.643784 33 H 9.496675 10.848672 11.411930 10.726925 9.359053 34 H 8.963632 10.245806 10.627429 9.804451 8.458996 35 H 11.203600 12.232550 12.149260 11.015984 9.868419 36 H 6.254932 7.328238 7.317985 6.226437 4.926350 37 H 2.887014 4.220743 5.270106 5.310311 4.321360 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876025 3.396044 2.145502 1.084091 42 H 8.291654 9.443224 9.555966 8.539665 7.252175 43 H 7.685588 8.936922 9.298526 8.492764 7.167835 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830313 4.165823 0.000000 34 H 12.014266 5.238747 3.876449 0.000000 35 H 13.357984 6.163869 7.358642 4.263467 0.000000 36 H 8.635853 6.801137 5.435130 4.512534 5.832781 37 H 6.601867 10.683925 7.201693 6.999936 10.110645 38 H 4.578028 12.488259 9.222512 8.875660 11.479580 39 H 2.673873 14.626065 11.561768 11.056330 13.198281 40 H 2.675617 13.320572 11.359752 10.323194 11.138697 41 H 4.594959 10.902176 8.938103 7.912117 9.009893 42 H 10.879795 4.589836 3.830850 4.538328 6.140696 43 H 10.673391 5.132858 2.757832 4.520975 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610165 2.214331 0.000000 39 H 8.328860 4.661462 2.450467 0.000000 40 H 6.550764 6.335729 4.962030 4.307555 0.000000 41 H 4.118729 4.806706 4.304431 4.960357 2.477848 42 H 2.674340 7.055743 8.462801 10.374467 8.879935 43 H 3.312452 6.014273 7.645606 9.756628 9.027424 41 42 43 41 H 0.000000 42 H 6.516988 0.000000 43 H 6.661089 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149176 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050155875 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000029 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3245. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 766 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3245. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2997 857. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000443 -0.000000054 -0.000000127 2 9 -0.000001388 0.000000999 0.000000609 3 9 0.000000210 -0.000000129 -0.000000074 4 8 -0.000000937 -0.000000068 -0.000000217 5 1 -0.000001004 0.000000218 0.000000008 6 7 -0.000001728 -0.000000620 -0.000000806 7 7 -0.000000914 -0.000000564 -0.000000656 8 7 -0.000000955 -0.000000583 -0.000000657 9 7 0.000000488 -0.000000012 0.000000090 10 7 0.000002668 0.000000194 0.000000634 11 6 -0.000001388 -0.000000584 -0.000000747 12 6 -0.000001441 -0.000000601 -0.000000757 13 6 -0.000000520 -0.000000538 -0.000000545 14 6 -0.000000514 -0.000000135 -0.000000189 15 6 -0.000000541 0.000000213 0.000000056 16 6 -0.000000968 0.000000466 0.000000223 17 6 -0.000000981 0.000000723 0.000000451 18 6 -0.000000580 0.000000737 0.000000523 19 6 -0.000000159 0.000000434 0.000000368 20 6 -0.000000148 0.000000200 0.000000138 21 6 -0.000000033 -0.000000082 -0.000000079 22 6 0.000000034 -0.000000039 -0.000000034 23 6 -0.000000008 0.000000003 0.000000005 24 6 0.000000475 0.000000007 0.000000095 25 6 0.000000948 0.000000040 0.000000202 26 6 0.000000953 0.000000051 0.000000199 27 6 0.000001397 0.000000078 0.000000309 28 6 0.000001838 0.000000132 0.000000423 29 6 0.000001834 0.000000124 0.000000422 30 6 0.000001388 0.000000085 0.000000319 31 6 0.000002295 0.000000162 0.000000538 32 1 -0.000001488 -0.000000606 -0.000000779 33 1 -0.000001563 -0.000000588 -0.000000780 34 1 -0.000001281 0.000000473 0.000000182 35 1 -0.000000602 0.000000974 0.000000721 36 1 0.000000306 -0.000000093 -0.000000028 37 1 -0.000000109 0.000000004 -0.000000017 38 1 0.000000606 0.000000017 0.000000120 39 1 0.000001392 0.000000082 0.000000316 40 1 0.000002186 0.000000151 0.000000511 41 1 0.000001390 0.000000087 0.000000315 42 1 -0.000000185 -0.000000618 -0.000000561 43 1 -0.000000529 -0.000000740 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000025 RMS 0.000000005 Search for a local minimum. Step number 106 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 106 DE= 5.00D-12 DEPred=-5.29D-12 R=-9.46D-01 Trust test=-9.46D-01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00042 0.00331 0.00506 0.00631 0.00972 Eigenvalues --- 0.01126 0.01479 0.01529 0.01701 0.01788 Eigenvalues --- 0.01797 0.01830 0.01898 0.02049 0.02064 Eigenvalues --- 0.02075 0.02125 0.02132 0.02150 0.02170 Eigenvalues --- 0.02175 0.02185 0.02202 0.02225 0.02238 Eigenvalues --- 0.02320 0.02413 0.02423 0.02469 0.02506 Eigenvalues --- 0.02524 0.04154 0.04750 0.04903 0.05416 Eigenvalues --- 0.05502 0.06218 0.06652 0.07116 0.07333 Eigenvalues --- 0.07496 0.08417 0.09339 0.11461 0.12688 Eigenvalues --- 0.14771 0.15656 0.15758 0.15907 0.15989 Eigenvalues --- 0.15998 0.16006 0.16011 0.16045 0.16103 Eigenvalues --- 0.16184 0.16326 0.18688 0.20935 0.22008 Eigenvalues --- 0.22559 0.22945 0.23067 0.23542 0.23800 Eigenvalues --- 0.23893 0.24247 0.24266 0.24731 0.25024 Eigenvalues --- 0.25186 0.25309 0.25526 0.25803 0.26349 Eigenvalues --- 0.27487 0.28531 0.31626 0.33621 0.34362 Eigenvalues --- 0.34385 0.34621 0.35000 0.35228 0.35326 Eigenvalues --- 0.35358 0.35403 0.35443 0.35591 0.35804 Eigenvalues --- 0.35852 0.36036 0.36301 0.36496 0.39570 Eigenvalues --- 0.39997 0.40674 0.41209 0.41822 0.42392 Eigenvalues --- 0.42898 0.43738 0.44855 0.45564 0.45739 Eigenvalues --- 0.46521 0.46546 0.46859 0.47276 0.48616 Eigenvalues --- 0.49287 0.50472 0.51458 0.51925 0.52197 Eigenvalues --- 0.53255 0.54023 0.54269 0.55705 0.57090 Eigenvalues --- 0.59847 0.66538 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.38850520D-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= 4.21397118D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 -0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 -0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 -0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 -0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 -0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 -0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 -0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 -0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 -0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 -0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A23 1.95679 -0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93388 -0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A26 1.85190 -0.00000 0.00000 0.00000 0.00000 1.85190 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A34 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 -0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 -0.00000 0.00000 0.00000 0.00000 2.14214 A39 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 A40 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 A45 2.01183 0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 -0.00000 0.00000 0.00000 0.00000 1.96698 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A49 1.95070 0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A51 2.23415 -0.00000 0.00000 -0.00000 -0.00000 2.23415 A52 1.99519 0.00000 0.00000 0.00000 0.00000 1.99519 A53 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A54 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 A55 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A56 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A58 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A59 2.10963 0.00000 0.00000 -0.00000 -0.00000 2.10963 A60 2.06866 -0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.09503 -0.00000 0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 -0.00000 0.00000 0.00000 0.00000 2.09744 A73 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08055 -0.00000 0.00000 -0.00000 -0.00000 3.08055 D3 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D4 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D5 -2.88444 0.00000 0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78185 -0.00000 0.00000 -0.00000 -0.00000 -0.78186 D7 1.29855 -0.00000 0.00000 -0.00000 -0.00000 1.29855 D8 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D9 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D10 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D11 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D12 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D13 -3.11439 -0.00000 0.00000 -0.00000 -0.00000 -3.11439 D14 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D15 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D17 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D18 3.11282 0.00000 0.00000 0.00000 0.00000 3.11282 D19 -0.03058 0.00000 0.00000 0.00000 0.00000 -0.03058 D20 1.78150 0.00000 0.00000 -0.00000 -0.00000 1.78150 D21 -0.33489 0.00000 0.00000 0.00000 0.00000 -0.33489 D22 -2.41204 -0.00000 0.00000 -0.00000 -0.00000 -2.41204 D23 -1.32248 0.00000 0.00000 -0.00000 -0.00000 -1.32248 D24 2.84432 0.00000 0.00000 -0.00000 -0.00000 2.84432 D25 0.76717 -0.00000 0.00000 -0.00000 -0.00000 0.76717 D26 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D27 -3.07963 0.00000 0.00000 0.00000 0.00000 -3.07963 D28 -0.00883 -0.00000 0.00000 -0.00000 -0.00000 -0.00883 D29 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 1.14124 -0.00000 0.00000 -0.00000 -0.00000 1.14124 D31 -0.97579 -0.00000 0.00000 -0.00000 -0.00000 -0.97579 D32 -3.02513 -0.00000 0.00000 -0.00000 -0.00000 -3.02514 D33 -3.05036 0.00000 0.00000 -0.00000 -0.00000 -3.05036 D34 1.11580 -0.00000 0.00000 -0.00000 -0.00000 1.11579 D35 -0.93354 -0.00000 0.00000 -0.00000 -0.00000 -0.93355 D36 -0.96168 0.00000 0.00000 -0.00000 -0.00000 -0.96168 D37 -3.07872 -0.00000 0.00000 -0.00000 -0.00000 -3.07872 D38 1.15513 0.00000 0.00000 -0.00000 -0.00000 1.15513 D39 -0.04201 0.00000 0.00000 -0.00000 -0.00000 -0.04201 D40 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D41 2.00260 0.00000 0.00000 -0.00000 -0.00000 2.00260 D42 -1.08520 0.00000 0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 -0.00000 -0.00000 -2.18309 D44 1.01229 0.00000 0.00000 -0.00000 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0.00003 0.06796 D82 -3.07336 0.00000 0.00000 0.00003 0.00003 -3.07334 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00763 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13598 0.00000 0.00000 -0.00000 -0.00000 3.13598 D94 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.717180D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190256 5.354459 7.722087 2 9 0 -0.343996 7.429808 1.434586 3 9 0 2.934387 10.161151 4.812047 4 8 0 2.704678 5.928749 5.037162 5 1 0 1.758388 5.737553 4.980416 6 7 0 5.193133 6.071976 1.651760 7 7 0 4.919357 8.139118 2.531016 8 7 0 4.746128 7.191214 3.480008 9 7 0 1.870559 7.727013 8.747128 10 7 0 -0.083954 9.144905 15.957707 11 6 0 5.185180 7.417325 1.457176 12 6 0 4.908810 5.969086 2.937725 13 6 0 4.398247 7.547527 4.833179 14 6 0 2.893228 7.321127 5.129239 15 6 0 2.002714 8.103254 4.109082 16 6 0 1.188291 7.402136 3.213847 17 6 0 0.434978 8.117612 2.294449 18 6 0 0.419874 9.513700 2.277634 19 6 0 1.253712 10.206759 3.140466 20 6 0 2.035013 9.495770 4.012564 21 6 0 2.540015 7.843625 6.467129 22 6 0 2.190728 7.122124 7.591759 23 6 0 1.766252 5.502505 9.344084 24 6 0 1.638423 6.849376 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088920 6.426559 12.139431 27 6 0 0.740248 6.891741 13.397834 28 6 0 0.569749 8.267096 13.607353 29 6 0 0.752263 9.169064 12.548980 30 6 0 1.100339 8.693407 11.295562 31 6 0 0.209364 8.751030 14.903704 32 1 0 5.387102 7.879733 0.500219 33 1 0 4.812939 5.058627 3.511162 34 1 0 1.162583 6.319543 3.176725 35 1 0 -0.287876 10.011860 1.614639 36 1 0 2.549572 8.921498 6.592726 37 1 0 1.620451 4.619415 9.951613 38 1 0 1.221050 5.359275 12.000113 39 1 0 0.600957 6.196384 14.218113 40 1 0 0.620211 10.232777 12.714057 41 1 0 1.242695 9.382991 10.471267 42 1 0 4.653375 8.595529 4.974129 43 1 0 4.975021 6.932522 5.528062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089582 0.000000 3 F 5.668011 5.441992 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801791 4.456080 4.580343 0.967079 0.000000 6 N 6.810357 5.705319 5.640098 4.204030 4.794711 7 N 6.492267 5.422929 3.637558 4.008902 4.664632 8 N 5.282176 5.490905 3.725219 2.861129 3.645674 9 N 2.604214 7.646296 4.747802 4.206347 4.261297 10 N 9.346922 14.626353 11.591759 11.720854 11.640670 11 C 7.243900 5.529236 4.883626 4.602721 5.194011 12 C 5.537005 5.655538 4.998484 3.044250 3.761828 13 C 4.246240 5.835508 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543661 3.621257 2.365822 2.466284 2.532876 16 C 5.051846 2.348284 3.635280 2.791913 2.493314 17 C 6.338397 1.348791 4.094069 4.179131 3.824986 18 C 7.076412 2.374202 3.628390 5.068254 4.832798 19 C 6.738930 3.629621 2.370850 4.899400 4.859415 20 C 5.561934 4.071100 1.375056 3.771191 3.890688 21 C 2.809484 5.815088 2.875022 2.395552 2.693844 22 C 1.772463 6.665603 4.185154 2.866051 2.987150 23 C 1.683024 8.409982 6.603551 4.428533 4.370001 24 C 2.562588 8.547725 6.068234 4.898721 4.878449 25 C 3.992440 9.774597 7.074984 6.358556 6.314359 26 C 4.677100 10.846817 8.428729 7.300734 7.223186 27 C 6.056390 12.024325 9.445583 8.642174 8.556967 28 C 6.763568 12.235695 9.302493 9.136408 9.068379 29 C 6.318064 11.302943 8.099755 8.410646 8.370825 30 C 5.010610 10.045975 6.895939 7.027432 7.003654 31 C 8.187567 13.545071 10.547783 10.561274 10.485808 32 H 8.291695 5.824170 5.460086 5.620105 6.150501 33 H 4.969695 6.043893 5.590797 2.744185 3.456866 34 H 4.758972 2.556857 4.535584 2.447857 1.986705 35 H 8.070529 2.588931 4.541881 6.110715 5.812517 36 H 3.758767 6.099531 2.203552 3.376445 3.655547 37 H 2.415731 9.181346 7.671533 5.200167 5.097261 38 H 4.386444 10.879652 8.812595 7.141999 7.050389 39 H 6.740405 12.877609 10.470834 9.422692 9.321224 40 H 7.154215 11.662452 8.234215 9.044577 9.017300 41 H 4.968393 9.380517 5.957695 6.602929 6.610946 42 H 4.911493 6.233858 2.330743 3.303499 4.068048 43 H 3.880585 6.730214 3.885989 2.530415 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007677 6.935780 6.024826 0.000000 10 N 15.554763 14.363869 13.521818 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014113 15.524615 12 C 1.321034 2.207841 1.346899 6.787521 14.301519 13 C 3.595904 2.433411 1.441892 4.662662 12.099456 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510354 3.316381 2.958694 4.655158 12.075973 16 C 4.499800 3.863968 3.574008 5.584643 12.925240 17 C 5.218977 4.490666 4.566156 6.621973 13.711646 18 C 5.917870 4.711584 5.055305 6.866665 13.694314 19 C 5.901840 4.252472 4.626636 6.161517 12.930527 20 C 5.222019 3.514957 3.597879 5.056841 12.136703 21 C 5.776293 4.608857 3.770340 2.379110 9.932251 22 C 6.738014 5.838733 4.841625 1.342862 8.902522 23 C 8.440358 7.956864 6.791081 2.305574 7.773696 24 C 8.858982 8.014888 6.987428 1.337213 6.858080 25 C 10.281724 9.325372 8.352163 2.437193 5.387104 26 C 11.267721 10.484595 9.431090 3.716162 4.831590 27 C 12.588505 11.709339 10.700468 4.858431 3.508419 28 C 13.005016 11.900450 11.007396 5.060196 2.592689 29 C 12.168101 10.898856 10.104904 4.217128 3.509881 30 C 10.799341 9.576502 8.753927 2.832255 4.831355 31 C 14.409348 13.252995 12.390160 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572155 13.985482 34 H 4.316497 4.223878 3.700485 5.788920 13.148764 35 H 6.750224 5.609116 6.064391 7.794342 14.370692 36 H 6.286600 4.767125 4.184226 2.555250 9.730788 37 H 9.152134 8.850782 7.633196 3.342231 7.710915 38 H 11.107376 10.538918 9.400764 4.075531 5.629971 39 H 13.379715 12.609957 11.553312 5.821202 3.491284 40 H 12.672738 11.249906 10.561342 4.855795 3.492933 41 H 10.215306 8.838136 8.121306 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768009 11.974267 43 H 3.976661 3.231293 2.076978 4.542167 11.801074 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198951 3.791062 2.563538 1.563796 0.000000 16 C 4.365918 3.996516 3.598221 2.565561 1.398677 17 C 4.873997 5.004513 4.741060 3.835808 2.398103 18 C 5.270301 5.757652 5.120947 4.365376 2.801596 19 C 5.105962 5.599886 4.452515 3.869121 2.433917 20 C 4.557794 4.674558 3.170793 2.590862 1.396230 21 C 5.681395 4.645620 2.492086 1.479092 2.432383 22 C 6.832788 5.511579 3.558633 2.568484 3.623121 23 C 8.806754 7.150860 5.608722 4.726772 5.850218 24 C 9.018012 7.588893 5.663282 4.791092 5.769576 25 C 10.383191 9.013994 6.984049 6.162054 7.047047 26 C 11.483533 9.973577 8.098736 7.293735 8.254261 27 C 12.751979 11.297880 9.336183 8.555078 9.452116 28 C 13.025018 11.745181 9.600067 8.841483 9.607153 29 C 12.072591 10.949565 8.686550 7.940475 8.598340 30 C 10.728846 9.580178 7.345177 6.566668 7.266915 31 C 14.399535 13.153276 10.973177 10.236596 10.961733 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379700 4.186242 34 H 4.510350 3.770167 3.836836 2.794748 2.180994 35 H 6.058939 6.715663 6.196102 5.450860 3.887393 36 H 5.965135 5.257545 2.898516 2.195695 2.671529 37 H 9.627619 7.863177 6.518309 5.672257 6.813108 38 H 11.450040 9.802975 8.139285 7.338525 8.390995 39 H 13.614232 12.077103 10.213813 9.440719 10.382369 40 H 12.469285 11.495556 9.142885 8.436455 8.971721 41 H 10.032988 9.047066 6.716730 5.959261 6.533969 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806345 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550481 4.681614 4.983574 4.278511 3.001582 22 C 4.499933 5.668787 6.090606 5.496087 4.297566 23 C 6.443791 7.635996 8.236330 7.802408 6.666595 24 C 6.554001 7.637325 8.006611 7.404616 6.311729 25 C 7.861133 8.855502 9.106024 8.442840 7.428728 26 C 8.979291 10.010543 10.355341 9.762091 8.738484 27 C 10.206608 11.175022 11.429618 10.791968 9.825511 28 C 10.447762 11.314694 11.399080 10.667043 9.783487 29 C 9.510881 10.313177 10.282500 9.478839 8.638436 30 C 8.184695 9.044019 9.080690 8.295742 7.386437 31 C 11.808072 12.627170 12.650835 11.898889 11.068178 32 H 5.022140 5.272512 5.522898 5.428708 5.117093 33 H 4.326488 5.477620 6.377169 6.269671 5.258945 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857255 4.848333 3.905028 2.692916 37 H 7.302588 8.501465 9.180707 8.817292 7.695648 38 H 9.020689 10.120585 10.603194 10.099134 9.031836 39 H 11.085697 12.078594 12.394048 11.799299 10.821076 40 H 9.929212 10.633742 10.463084 9.594563 8.846515 41 H 7.523091 8.313479 8.235881 7.376947 6.508097 42 H 4.065660 5.020355 5.102612 4.185223 2.931016 43 H 4.462674 5.698481 6.162558 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624665 5.695298 4.224309 32 H 6.611446 7.815415 9.847624 10.014189 11.360383 33 H 4.654045 5.271174 6.595627 7.207316 8.651501 34 H 3.879034 4.603666 6.250462 6.590826 7.961123 35 H 6.020371 7.086608 9.181396 8.919317 9.958140 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944458 38 H 6.206898 4.845771 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481719 3.781779 4.074656 2.669610 2.150343 42 H 2.694568 3.884268 6.082662 5.894697 7.090493 43 H 2.764274 3.470890 5.186826 5.365388 6.680044 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716967 32 H 12.492291 13.744739 13.969749 12.973694 11.643789 33 H 9.496661 10.848659 11.411924 10.726925 9.359054 34 H 8.963647 10.245821 10.627436 9.804452 8.458996 35 H 11.203624 12.232574 12.149276 11.015988 9.868420 36 H 6.254930 7.328237 7.317987 6.226441 4.926354 37 H 2.887013 4.220742 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291642 9.443212 9.555963 8.539671 7.252183 43 H 7.685569 8.936905 9.298518 8.492767 7.167839 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830306 4.165823 0.000000 34 H 12.014274 5.238744 3.876449 0.000000 35 H 13.358001 6.163868 7.358643 4.263467 0.000000 36 H 8.635855 6.801139 5.435130 4.512535 5.832783 37 H 6.601864 10.683922 7.201687 6.999942 10.110654 38 H 4.578029 12.488245 9.222491 8.875681 11.479611 39 H 2.673873 14.626054 11.561751 11.056348 13.198312 40 H 2.675617 13.320582 11.359757 10.323191 11.138694 41 H 4.594959 10.902187 8.938110 7.912109 9.009882 42 H 10.879792 4.589836 3.830850 4.538326 6.140694 43 H 10.673383 5.132858 2.757832 4.520975 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610161 2.214332 0.000000 39 H 8.328858 4.661461 2.450467 0.000000 40 H 6.550769 6.335725 4.962030 4.307555 0.000000 41 H 4.118735 4.806703 4.304431 4.960358 2.477848 42 H 2.674341 7.055740 8.462780 10.374451 8.879948 43 H 3.312452 6.014267 7.645577 9.756604 9.027434 41 42 43 41 H 0.000000 42 H 6.517005 0.000000 43 H 6.661105 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048959249 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000027 0.000015 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2090 678. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1770 1230. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000452 -0.000000048 -0.000000091 2 9 -0.000001386 0.000000995 0.000000604 3 9 0.000000238 -0.000000108 -0.000000052 4 8 -0.000000943 -0.000000070 -0.000000211 5 1 -0.000001007 0.000000211 0.000000005 6 7 -0.000001736 -0.000000600 -0.000000846 7 7 -0.000000904 -0.000000586 -0.000000652 8 7 -0.000000971 -0.000000569 -0.000000652 9 7 0.000000496 -0.000000012 0.000000045 10 7 0.000002669 0.000000191 0.000000630 11 6 -0.000001388 -0.000000598 -0.000000750 12 6 -0.000001424 -0.000000577 -0.000000745 13 6 -0.000000541 -0.000000555 -0.000000542 14 6 -0.000000519 -0.000000065 -0.000000212 15 6 -0.000000518 0.000000110 0.000000101 16 6 -0.000000946 0.000000484 0.000000234 17 6 -0.000000988 0.000000735 0.000000440 18 6 -0.000000587 0.000000718 0.000000527 19 6 -0.000000183 0.000000506 0.000000346 20 6 -0.000000160 0.000000175 0.000000114 21 6 -0.000000039 -0.000000096 -0.000000089 22 6 0.000000025 -0.000000037 -0.000000001 23 6 0.000000016 -0.000000008 -0.000000052 24 6 0.000000475 0.000000003 0.000000115 25 6 0.000000941 0.000000062 0.000000197 26 6 0.000000942 0.000000043 0.000000199 27 6 0.000001377 0.000000100 0.000000327 28 6 0.000001840 0.000000108 0.000000434 29 6 0.000001846 0.000000124 0.000000438 30 6 0.000001407 0.000000076 0.000000309 31 6 0.000002296 0.000000162 0.000000526 32 1 -0.000001490 -0.000000610 -0.000000774 33 1 -0.000001564 -0.000000596 -0.000000771 34 1 -0.000001286 0.000000478 0.000000186 35 1 -0.000000603 0.000000971 0.000000726 36 1 0.000000305 -0.000000097 -0.000000025 37 1 -0.000000116 0.000000004 -0.000000020 38 1 0.000000602 0.000000013 0.000000123 39 1 0.000001388 0.000000084 0.000000307 40 1 0.000002193 0.000000154 0.000000512 41 1 0.000001396 0.000000088 0.000000320 42 1 -0.000000179 -0.000000622 -0.000000560 43 1 -0.000000521 -0.000000740 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000755 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 0.000000012 Search for a local minimum. Step number 107 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 107 Trust test= 0.00D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00038 0.00338 0.00503 0.00656 0.00973 Eigenvalues --- 0.01136 0.01483 0.01528 0.01702 0.01788 Eigenvalues --- 0.01815 0.01835 0.01897 0.02052 0.02065 Eigenvalues --- 0.02080 0.02125 0.02132 0.02146 0.02171 Eigenvalues --- 0.02175 0.02182 0.02202 0.02221 0.02236 Eigenvalues --- 0.02319 0.02413 0.02425 0.02471 0.02506 Eigenvalues --- 0.02522 0.04150 0.04752 0.04911 0.05434 Eigenvalues --- 0.05509 0.06277 0.06657 0.07173 0.07318 Eigenvalues --- 0.07483 0.08398 0.09352 0.11510 0.12693 Eigenvalues --- 0.14790 0.15644 0.15798 0.15908 0.15991 Eigenvalues --- 0.15998 0.16006 0.16011 0.16046 0.16104 Eigenvalues --- 0.16181 0.16348 0.18659 0.21034 0.22012 Eigenvalues --- 0.22558 0.22970 0.23070 0.23518 0.23798 Eigenvalues --- 0.23912 0.24252 0.24270 0.24736 0.25023 Eigenvalues --- 0.25185 0.25305 0.25523 0.25794 0.26328 Eigenvalues --- 0.27491 0.28532 0.31614 0.33699 0.34355 Eigenvalues --- 0.34418 0.34606 0.35001 0.35227 0.35326 Eigenvalues --- 0.35358 0.35407 0.35443 0.35590 0.35806 Eigenvalues --- 0.35852 0.36048 0.36302 0.36473 0.39338 Eigenvalues --- 0.40028 0.40753 0.41230 0.41829 0.42392 Eigenvalues --- 0.42865 0.43744 0.44875 0.45558 0.45732 Eigenvalues --- 0.46518 0.46562 0.46873 0.47290 0.48623 Eigenvalues --- 0.49277 0.50446 0.51460 0.52019 0.52217 Eigenvalues --- 0.53232 0.53974 0.54288 0.55708 0.57079 Eigenvalues --- 0.59870 0.66607 1.26461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.04563787D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.78512701D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 0.00000 0.00000 0.00000 3.18045 R3 2.54885 0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 -0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04422 -0.00000 0.00000 0.00000 0.00000 2.04423 R35 2.78023 0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 -0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 -0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 -0.00000 0.00000 0.00000 0.00000 1.95679 A24 1.93388 0.00000 0.00000 0.00000 0.00000 1.93388 A25 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A26 1.85190 0.00000 0.00000 -0.00000 -0.00000 1.85189 A27 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A29 2.05914 -0.00000 0.00000 -0.00000 -0.00000 2.05914 A30 2.07354 0.00000 0.00000 0.00000 0.00000 2.07354 A31 2.13718 -0.00000 0.00000 0.00000 0.00000 2.13718 A32 2.07109 -0.00000 0.00000 -0.00000 -0.00000 2.07109 A33 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12882 0.00000 0.00000 -0.00000 -0.00000 2.12882 A36 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A37 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 A38 2.14214 -0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 -0.00000 0.00000 -0.00000 -0.00000 2.07150 A40 2.04603 -0.00000 0.00000 -0.00000 -0.00000 2.04603 A41 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A43 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A44 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 A45 2.01183 -0.00000 0.00000 -0.00000 -0.00000 2.01183 A46 1.96698 0.00000 0.00000 -0.00000 -0.00000 1.96698 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A49 1.95070 0.00000 0.00000 0.00000 0.00000 1.95070 A50 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A51 2.23415 -0.00000 0.00000 0.00000 0.00000 2.23415 A52 1.99519 -0.00000 0.00000 -0.00000 -0.00000 1.99518 A53 2.10024 -0.00000 0.00000 -0.00000 -0.00000 2.10024 A54 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A56 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A57 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A58 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A59 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06866 A61 2.08931 0.00000 0.00000 0.00000 0.00000 2.08931 A62 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09720 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A65 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A66 2.09358 -0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A68 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A69 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 0.00000 0.00000 -0.00000 -0.00000 2.07967 A72 2.09744 -0.00000 0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 0.00000 0.00000 3.08056 D3 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D4 3.13672 -0.00000 0.00000 0.00001 0.00001 3.13673 D5 -2.88444 -0.00000 0.00000 0.00000 0.00000 -2.88444 D6 -0.78186 0.00000 0.00000 0.00000 0.00000 -0.78185 D7 1.29855 -0.00000 0.00000 -0.00000 -0.00000 1.29854 D8 0.00209 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D45 0.11203 -0.00000 0.00000 -0.00001 -0.00001 0.11202 D46 -3.02588 -0.00000 0.00000 -0.00000 -0.00000 -3.02588 D47 -1.93161 -0.00000 0.00000 -0.00001 -0.00001 -1.93161 D48 1.21367 -0.00000 0.00000 -0.00000 -0.00000 1.21367 D49 2.25254 -0.00000 0.00000 -0.00001 -0.00001 2.25253 D50 -0.88536 -0.00000 0.00000 -0.00000 -0.00000 -0.88537 D51 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11151 D52 -0.02701 -0.00000 0.00000 -0.00000 -0.00000 -0.02702 D53 -0.02153 -0.00000 0.00000 0.00000 0.00000 -0.02153 D54 3.06296 0.00000 0.00000 0.00000 0.00000 3.06296 D55 0.05263 0.00000 0.00000 0.00000 0.00000 0.05263 D56 -3.12650 0.00000 0.00000 0.00000 0.00000 -3.12650 D57 -3.03616 0.00000 0.00000 0.00000 0.00000 -3.03616 D58 0.06789 0.00000 0.00000 0.00000 0.00000 0.06789 D59 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00001 0.00001 0.07740 D72 -3.12301 -0.00000 0.00000 0.00001 0.00001 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00001 0.00001 0.01496 D75 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00353 D76 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D77 -3.13072 0.00000 0.00000 -0.00001 -0.00001 -3.13073 D78 0.00092 -0.00000 0.00000 -0.00001 -0.00001 0.00092 D79 -3.08414 -0.00000 0.00000 -0.00010 -0.00010 -3.08424 D80 0.05775 -0.00000 0.00000 -0.00010 -0.00010 0.05765 D81 0.06796 -0.00000 0.00000 -0.00010 -0.00010 0.06786 D82 -3.07334 -0.00000 0.00000 -0.00010 -0.00010 -3.07343 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00763 -0.00000 0.00000 -0.00001 -0.00001 0.00762 D85 0.00241 0.00000 0.00000 -0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 0.00000 -0.00001 -0.00001 -3.13428 D87 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D89 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13598 -0.00000 0.00000 0.00001 0.00001 3.13599 D94 -0.00409 0.00000 0.00000 0.00001 0.00001 -0.00408 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000398 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-8.095429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190298 5.354455 7.722096 2 9 0 -0.344018 7.429762 1.434622 3 9 0 2.934371 10.161149 4.812041 4 8 0 2.704713 5.928745 5.037168 5 1 0 1.758425 5.737537 4.980427 6 7 0 5.193133 6.072008 1.651740 7 7 0 4.919343 8.139145 2.531003 8 7 0 4.746133 7.191237 3.479995 9 7 0 1.870574 7.727008 8.747129 10 7 0 -0.083985 9.144921 15.957690 11 6 0 5.185164 7.417358 1.457159 12 6 0 4.908824 5.969112 2.937707 13 6 0 4.398259 7.547544 4.833170 14 6 0 2.893246 7.321126 5.129241 15 6 0 2.002713 8.103240 4.109091 16 6 0 1.188288 7.402111 3.213866 17 6 0 0.434958 8.117577 2.294475 18 6 0 0.419837 9.513665 2.277658 19 6 0 1.253677 10.206734 3.140480 20 6 0 2.034996 9.495756 4.012570 21 6 0 2.540034 7.843622 6.467132 22 6 0 2.190753 7.122119 7.591763 23 6 0 1.766284 5.502501 9.344090 24 6 0 1.638438 6.849371 9.728967 25 6 0 1.271643 7.319078 11.074098 26 6 0 1.088808 6.426553 12.139405 27 6 0 0.740128 6.891739 13.397804 28 6 0 0.569734 8.267104 13.607344 29 6 0 0.752362 9.169077 12.548995 30 6 0 1.100446 8.693415 11.295580 31 6 0 0.209340 8.751042 14.903690 32 1 0 5.387072 7.879769 0.500201 33 1 0 4.812968 5.058651 3.511143 34 1 0 1.162591 6.319518 3.176747 35 1 0 -0.287927 10.011815 1.614671 36 1 0 2.549582 8.921495 6.592728 37 1 0 1.620495 4.619409 9.951621 38 1 0 1.220847 5.359260 12.000072 39 1 0 0.600746 6.196377 14.218064 40 1 0 0.620393 10.232798 12.714087 41 1 0 1.242889 9.383004 10.471304 42 1 0 4.653377 8.595548 4.974119 43 1 0 4.975046 6.932544 5.528047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089569 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793434 4.952388 4.244605 0.000000 5 H 2.801787 4.456077 4.580344 0.967078 0.000000 6 N 6.810369 5.705320 5.640088 4.204032 4.794711 7 N 6.492274 5.422937 3.637547 4.008904 4.664633 8 N 5.282186 5.490909 3.725212 2.861131 3.645675 9 N 2.604213 7.646276 4.747803 4.206347 4.261293 10 N 9.346925 14.626308 11.591751 11.720854 11.640663 11 C 7.243909 5.529241 4.883615 4.602724 5.194012 12 C 5.537017 5.655538 4.998477 3.044252 3.761828 13 C 4.246248 5.835511 2.995722 2.351643 3.204143 14 C 3.329388 4.913440 2.857979 1.408100 1.953898 15 C 4.543656 3.621257 2.365822 2.466284 2.532875 16 C 5.051837 2.348283 3.635280 2.791913 2.493311 17 C 6.338386 1.348791 4.094069 4.179131 3.824983 18 C 7.076402 2.374202 3.628390 5.068254 4.832796 19 C 6.738923 3.629621 2.370850 4.899400 4.859414 20 C 5.561931 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815083 2.875023 2.395552 2.693844 22 C 1.772462 6.665591 4.185155 2.866052 2.987147 23 C 1.683024 8.409958 6.603552 4.428534 4.369995 24 C 2.562588 8.547699 6.068235 4.898722 4.878443 25 C 3.992441 9.774564 7.074983 6.358556 6.314352 26 C 4.677103 10.846742 8.428735 7.300735 7.223164 27 C 6.056393 12.024249 9.445585 8.642175 8.556947 28 C 6.763571 12.235655 9.302487 9.136409 9.068372 29 C 6.318065 11.302944 8.099742 8.410646 8.370832 30 C 5.010611 10.045984 6.895927 7.027432 7.003664 31 C 8.187570 13.545028 10.547776 10.561275 10.485801 32 H 8.291703 5.824177 5.460073 5.620108 6.150501 33 H 4.969710 6.043890 5.590791 2.744186 3.456865 34 H 4.758962 2.556856 4.535584 2.447857 1.986701 35 H 8.070517 2.588931 4.541881 6.110715 5.812514 36 H 3.758767 6.099528 2.203554 3.376445 3.655547 37 H 2.415729 9.181321 7.671534 5.200167 5.097254 38 H 4.386449 10.879545 8.812610 7.142003 7.050354 39 H 6.740409 12.877508 10.470840 9.422694 9.321195 40 H 7.154216 11.662480 8.234195 9.044576 9.017316 41 H 4.968393 9.380568 5.957674 6.602929 6.610971 42 H 4.911499 6.233863 2.330741 3.303499 4.068048 43 H 3.880598 6.730215 3.885989 2.530413 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007683 6.935782 6.024832 0.000000 10 N 15.554774 14.363871 13.521827 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014116 15.524619 12 C 1.321034 2.207841 1.346899 6.787529 14.301533 13 C 3.595904 2.433411 1.441892 4.662669 12.099466 14 C 4.352332 3.394859 2.483964 3.781496 11.377409 15 C 4.510350 3.316380 2.958693 4.655149 12.075956 16 C 4.499800 3.863973 3.574010 5.584629 12.925212 17 C 5.218975 4.490671 4.566158 6.621955 13.711608 18 C 5.917865 4.711586 5.055306 6.866647 13.694272 19 C 5.901833 4.252470 4.626634 6.161504 12.930494 20 C 5.222011 3.514952 3.597875 5.056833 12.136682 21 C 5.776293 4.608856 3.770340 2.379110 9.932248 22 C 6.738019 5.838736 4.841630 1.342862 8.902522 23 C 8.440373 7.956873 6.791093 2.305574 7.773700 24 C 8.858993 8.014895 6.987439 1.337213 6.858081 25 C 10.281736 9.325379 8.352175 2.437192 5.387105 26 C 11.267755 10.484625 9.431127 3.716164 4.831590 27 C 12.588536 11.709365 10.700501 4.858432 3.508419 28 C 13.005027 11.900453 11.007406 5.060195 2.592689 29 C 12.168091 10.898837 10.104891 4.217124 3.509881 30 C 10.799330 9.576482 8.753911 2.832250 4.831356 31 C 14.409359 13.252997 12.390170 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445882 33 H 2.151464 3.234414 2.133861 6.572166 13.985502 34 H 4.316501 4.223886 3.700490 5.788906 13.148740 35 H 6.750221 5.609119 6.064392 7.794321 14.370640 36 H 6.286597 4.767121 4.184224 2.555249 9.730782 37 H 9.152148 8.850791 7.633207 3.342231 7.710925 38 H 11.107432 10.538970 9.400824 4.075538 5.629969 39 H 13.379761 12.609997 11.553359 5.821204 3.491284 40 H 12.672714 11.249870 10.561311 4.855789 3.492933 41 H 10.215275 8.838093 8.121266 2.471657 5.649576 42 H 4.206875 2.499571 2.052584 4.768015 11.974274 43 H 3.976662 3.231294 2.076979 4.542182 11.801096 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198948 3.791058 2.563539 1.563796 0.000000 16 C 4.365921 3.996515 3.598223 2.565561 1.398677 17 C 4.873999 5.004511 4.741062 3.835808 2.398103 18 C 5.270299 5.757649 5.120949 4.365376 2.801596 19 C 5.105955 5.599881 4.452516 3.869121 2.433917 20 C 4.557787 4.674552 3.170793 2.590862 1.396230 21 C 5.681394 4.645621 2.492087 1.479092 2.432380 22 C 6.832791 5.511585 3.558638 2.568484 3.623115 23 C 8.806764 7.150876 5.608734 4.726773 5.850210 24 C 9.018020 7.588906 5.663294 4.791093 5.769566 25 C 10.383198 9.014008 6.984061 6.162054 7.047034 26 C 11.483562 9.973616 8.098775 7.293740 8.254238 27 C 12.752005 11.297916 9.336218 8.555082 9.452093 28 C 13.025024 11.745195 9.600078 8.841482 9.607137 29 C 12.072575 10.949557 8.686535 7.940469 8.598335 30 C 10.728829 9.580168 7.345158 6.566662 7.266913 31 C 14.399540 13.153290 10.973187 10.236594 10.961716 32 H 1.081832 3.133811 4.456764 5.287652 4.952566 33 H 3.149742 1.080257 2.848565 3.379699 4.186239 34 H 4.510357 3.770170 3.836839 2.794748 2.180994 35 H 6.058939 6.715660 6.196105 5.450860 3.887393 36 H 5.965131 5.257543 2.898516 2.195695 2.671527 37 H 9.627630 7.863192 6.518319 5.672258 6.813099 38 H 11.450091 9.803037 8.139350 7.338538 8.390967 39 H 13.614271 12.077153 10.213863 9.440726 10.382340 40 H 12.469253 11.495533 9.142852 8.436444 8.971722 41 H 10.032951 9.047034 6.716684 5.959250 6.533980 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550477 4.681610 4.983570 4.278508 3.001580 22 C 4.499924 5.668776 6.090595 5.496079 4.297562 23 C 6.443776 7.635976 8.236311 7.802394 6.666588 24 C 6.553984 7.637303 8.006588 7.404600 6.311720 25 C 7.861112 8.855474 9.105995 8.442818 7.428715 26 C 8.979246 10.010482 10.355281 9.762050 8.738463 27 C 10.206563 11.174960 11.429556 10.791925 9.825488 28 C 10.447737 11.314660 11.399042 10.667014 9.783469 29 C 9.510880 10.313175 10.282493 9.478829 8.638427 30 C 8.184699 9.044024 9.080692 8.295739 7.386432 31 C 11.808046 12.627134 12.650794 11.898857 11.068158 32 H 5.022143 5.272514 5.522896 5.428701 5.117085 33 H 4.326486 5.477617 6.377165 6.269666 5.258940 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946943 4.857252 4.848330 3.905026 2.692914 37 H 7.302573 8.501445 9.180687 8.817279 7.695641 38 H 9.020627 10.120501 10.603114 10.099082 9.031811 39 H 11.085638 12.078513 12.393967 11.799244 10.821048 40 H 9.929225 10.633761 10.463099 9.594566 8.846510 41 H 7.523120 8.313519 8.235917 7.376967 6.508102 42 H 4.065664 5.020360 5.102616 4.185226 2.931018 43 H 4.462674 5.698482 6.162560 5.501763 4.184570 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224205 1.406604 0.000000 25 C 4.807088 3.606967 2.556863 1.471237 0.000000 26 C 6.024021 4.730660 3.021031 2.508202 1.401752 27 C 7.223570 5.988948 4.406311 3.777449 2.421722 28 C 7.419167 6.334501 5.220162 4.265430 2.794417 29 C 6.476238 5.552760 4.974257 3.757488 2.422286 30 C 5.109646 4.168453 3.799156 2.478752 1.402557 31 C 8.799492 7.748785 6.624670 5.695299 4.224309 32 H 6.611444 7.815417 9.847634 10.014195 11.360388 33 H 4.654048 5.271183 6.595647 7.207334 8.651520 34 H 3.879030 4.603657 6.250446 6.590809 7.961103 35 H 6.020366 7.086595 9.181373 8.919290 9.958105 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241122 2.944463 38 H 6.206910 4.845779 2.715190 2.748223 2.168154 39 H 8.157892 6.876989 5.059206 4.653514 3.405155 40 H 6.958278 6.195205 5.919937 4.625466 3.406385 41 H 4.481705 3.781772 4.074660 2.669609 2.150343 42 H 2.694568 3.884272 6.082672 5.894707 7.090503 43 H 2.764278 3.470901 5.186846 5.365409 6.680066 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492317 13.744761 13.969752 12.973676 11.643771 33 H 9.496706 10.848701 11.411944 10.726923 9.359049 34 H 8.963601 10.245776 10.627414 9.804453 8.459002 35 H 11.203550 12.232498 12.149231 11.015981 9.868423 36 H 6.254936 7.328240 7.317982 6.226429 4.926341 37 H 2.887016 4.220747 5.270112 5.310318 4.321366 38 H 1.084418 2.129140 3.385679 3.877563 3.409897 39 H 2.147559 1.084334 2.159131 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291684 9.443249 9.555971 8.539648 7.252156 43 H 7.685632 8.936962 9.298541 8.492753 7.167820 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830326 4.165822 0.000000 34 H 12.014250 5.238752 3.876448 0.000000 35 H 13.357951 6.163868 7.358639 4.263466 0.000000 36 H 8.635849 6.801134 5.435130 4.512533 5.832779 37 H 6.601874 10.683931 7.201706 6.999926 10.110630 38 H 4.578027 12.488291 9.222559 8.875615 11.479513 39 H 2.673873 14.626089 11.561807 11.056288 13.198213 40 H 2.675617 13.320548 11.359739 10.323207 11.138713 41 H 4.594959 10.902150 8.938083 7.912140 9.009926 42 H 10.879799 4.589836 3.830850 4.538331 6.140699 43 H 10.673406 5.132858 2.757833 4.520976 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610175 2.214328 0.000000 39 H 8.328864 4.661465 2.450465 0.000000 40 H 6.550751 6.335737 4.962029 4.307554 0.000000 41 H 4.118713 4.806713 4.304431 4.960357 2.477848 42 H 2.674339 7.055748 8.462850 10.374505 8.879902 43 H 3.312454 6.014284 7.645675 9.756682 9.027396 41 42 43 41 H 0.000000 42 H 6.516944 0.000000 43 H 6.661047 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149173 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6052527073 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000093 -0.000052 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1923 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2154 429. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 6 cycles NFock= 6 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 -0.000000438 -0.000000058 -0.000000109 2 9 -0.000001373 0.000001009 0.000000624 3 9 0.000000268 -0.000000080 -0.000000022 4 8 -0.000000941 -0.000000060 -0.000000211 5 1 -0.000000999 0.000000213 -0.000000014 6 7 -0.000001702 -0.000000602 -0.000000794 7 7 -0.000000943 -0.000000592 -0.000000649 8 7 -0.000000927 -0.000000569 -0.000000624 9 7 0.000000496 -0.000000005 0.000000089 10 7 0.000002664 0.000000190 0.000000623 11 6 -0.000001376 -0.000000594 -0.000000762 12 6 -0.000001481 -0.000000602 -0.000000782 13 6 -0.000000520 -0.000000530 -0.000000577 14 6 -0.000000435 -0.000000143 -0.000000170 15 6 -0.000000573 0.000000205 0.000000056 16 6 -0.000000980 0.000000468 0.000000227 17 6 -0.000000986 0.000000704 0.000000438 18 6 -0.000000566 0.000000751 0.000000533 19 6 -0.000000175 0.000000452 0.000000341 20 6 -0.000000223 0.000000145 0.000000089 21 6 -0.000000052 -0.000000110 -0.000000084 22 6 0.000000025 -0.000000016 -0.000000028 23 6 -0.000000036 -0.000000001 0.000000034 24 6 0.000000470 -0.000000007 0.000000049 25 6 0.000000950 0.000000042 0.000000233 26 6 0.000000955 0.000000039 0.000000191 27 6 0.000001405 0.000000051 0.000000309 28 6 0.000001836 0.000000113 0.000000411 29 6 0.000001835 0.000000153 0.000000385 30 6 0.000001390 0.000000085 0.000000305 31 6 0.000002288 0.000000188 0.000000591 32 1 -0.000001486 -0.000000605 -0.000000773 33 1 -0.000001563 -0.000000595 -0.000000770 34 1 -0.000001277 0.000000479 0.000000185 35 1 -0.000000595 0.000000965 0.000000727 36 1 0.000000322 -0.000000086 -0.000000038 37 1 -0.000000088 0.000000011 -0.000000011 38 1 0.000000607 0.000000025 0.000000107 39 1 0.000001391 0.000000086 0.000000319 40 1 0.000002175 0.000000160 0.000000514 41 1 0.000001384 0.000000083 0.000000314 42 1 -0.000000183 -0.000000624 -0.000000560 43 1 -0.000000541 -0.000000736 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002664 RMS 0.000000754 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 0.000000015 Search for a local minimum. Step number 108 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 108 DE= 1.14D-10 DEPred=-8.10D-12 R=-1.41D+01 Trust test=-1.41D+01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00041 0.00337 0.00503 0.00658 0.00971 Eigenvalues --- 0.01129 0.01484 0.01529 0.01701 0.01788 Eigenvalues --- 0.01808 0.01831 0.01898 0.02050 0.02065 Eigenvalues --- 0.02077 0.02125 0.02132 0.02150 0.02170 Eigenvalues --- 0.02175 0.02183 0.02202 0.02225 0.02237 Eigenvalues --- 0.02320 0.02413 0.02420 0.02471 0.02505 Eigenvalues --- 0.02524 0.04143 0.04738 0.04902 0.05407 Eigenvalues --- 0.05501 0.06280 0.06645 0.07122 0.07235 Eigenvalues --- 0.07471 0.08396 0.09344 0.11460 0.12697 Eigenvalues --- 0.14757 0.15644 0.15772 0.15906 0.15985 Eigenvalues --- 0.15998 0.16006 0.16011 0.16046 0.16102 Eigenvalues --- 0.16161 0.16339 0.18661 0.21034 0.22010 Eigenvalues --- 0.22559 0.22967 0.23064 0.23523 0.23800 Eigenvalues --- 0.23914 0.24256 0.24262 0.24727 0.25017 Eigenvalues --- 0.25187 0.25307 0.25520 0.25795 0.26320 Eigenvalues --- 0.27482 0.28533 0.31479 0.33387 0.34359 Eigenvalues --- 0.34399 0.34570 0.35002 0.35226 0.35326 Eigenvalues --- 0.35357 0.35404 0.35443 0.35591 0.35804 Eigenvalues --- 0.35846 0.36016 0.36213 0.36502 0.39301 Eigenvalues --- 0.39964 0.40697 0.41219 0.41831 0.42393 Eigenvalues --- 0.42867 0.43739 0.44862 0.45560 0.45702 Eigenvalues --- 0.46515 0.46553 0.46870 0.47302 0.48551 Eigenvalues --- 0.49257 0.50425 0.51453 0.52035 0.52172 Eigenvalues --- 0.53222 0.53980 0.54291 0.55709 0.57078 Eigenvalues --- 0.59771 0.65963 1.26466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.13440595D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60412 0.39588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 -0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 -0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 -0.00000 0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 -0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 -0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 -0.00000 0.00000 -0.00000 0.00000 2.53764 R14 2.52697 -0.00000 -0.00000 0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63849 0.00000 -0.00000 0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 -0.00000 0.00000 0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 0.00000 2.61855 R29 2.06027 -0.00000 -0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 0.00000 -0.00000 2.58864 R31 2.60985 0.00000 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1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 -0.00000 0.00000 2.11322 A7 2.25391 -0.00000 -0.00000 0.00000 0.00000 2.25391 A8 1.95787 -0.00000 -0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 -0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 -0.00000 0.00000 0.00000 2.12130 A12 1.92544 -0.00000 -0.00000 0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 0.00000 0.00000 -0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 -0.00000 0.00000 -0.00000 1.90752 A18 1.92154 0.00000 -0.00000 0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 -0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 -0.00000 0.00000 -0.00000 1.83577 A22 1.95590 0.00000 0.00000 0.00000 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-0.00000 -0.00409 D95 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 -0.00000 0.00000 3.14098 D97 3.13904 0.00000 -0.00000 0.00000 -0.00000 3.13903 D98 -0.00213 0.00000 -0.00000 0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 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=-3.025451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190283 5.354457 7.722092 2 9 0 -0.344012 7.429781 1.434612 3 9 0 2.934380 10.161150 4.812043 4 8 0 2.704701 5.928747 5.037165 5 1 0 1.758412 5.737543 4.980422 6 7 0 5.193133 6.071994 1.651746 7 7 0 4.919348 8.139133 2.531007 8 7 0 4.746132 7.191228 3.479999 9 7 0 1.870569 7.727010 8.747129 10 7 0 -0.083976 9.144915 15.957695 11 6 0 5.185169 7.417344 1.457164 12 6 0 4.908819 5.969101 2.937713 13 6 0 4.398256 7.547537 4.833172 14 6 0 2.893241 7.321126 5.129241 15 6 0 2.002714 8.103246 4.109088 16 6 0 1.188289 7.402121 3.213860 17 6 0 0.434964 8.117592 2.294468 18 6 0 0.419851 9.513679 2.277652 19 6 0 1.253690 10.206744 3.140477 20 6 0 2.035004 9.495761 4.012569 21 6 0 2.540029 7.843623 6.467131 22 6 0 2.190745 7.122121 7.591761 23 6 0 1.766272 5.502503 9.344087 24 6 0 1.638432 6.849373 9.728966 25 6 0 1.271642 7.319079 11.074098 26 6 0 1.088852 6.426556 12.139415 27 6 0 0.740175 6.891740 13.397815 28 6 0 0.569739 8.267101 13.607346 29 6 0 0.752322 9.169072 12.548988 30 6 0 1.100403 8.693412 11.295572 31 6 0 0.209347 8.751038 14.903695 32 1 0 5.387083 7.879754 0.500206 33 1 0 4.812957 5.058641 3.511150 34 1 0 1.162587 6.319528 3.176740 35 1 0 -0.287909 10.011833 1.614663 36 1 0 2.549581 8.921496 6.592727 37 1 0 1.620478 4.619412 9.951618 38 1 0 1.220927 5.359266 12.000087 39 1 0 0.600828 6.196380 14.218082 40 1 0 0.620319 10.232790 12.714074 41 1 0 1.242812 9.382999 10.471289 42 1 0 4.653378 8.595541 4.974121 43 1 0 4.975038 6.932535 5.528051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089572 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801789 4.456077 4.580343 0.967078 0.000000 6 N 6.810365 5.705323 5.640092 4.204031 4.794710 7 N 6.492272 5.422935 3.637551 4.008903 4.664632 8 N 5.282182 5.490909 3.725215 2.861130 3.645674 9 N 2.604213 7.646281 4.747802 4.206347 4.261295 10 N 9.346923 14.626320 11.591754 11.720854 11.640665 11 C 7.243906 5.529242 4.883619 4.602722 5.194010 12 C 5.537013 5.655540 4.998480 3.044251 3.761827 13 C 4.246246 5.835511 2.995722 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543657 3.621257 2.365822 2.466284 2.532875 16 C 5.051839 2.348283 3.635280 2.791913 2.493311 17 C 6.338389 1.348791 4.094069 4.179131 3.824983 18 C 7.076404 2.374202 3.628390 5.068254 4.832796 19 C 6.738925 3.629622 2.370850 4.899400 4.859414 20 C 5.561931 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815084 2.875023 2.395552 2.693845 22 C 1.772462 6.665593 4.185155 2.866052 2.987149 23 C 1.683024 8.409964 6.603552 4.428534 4.369998 24 C 2.562588 8.547705 6.068235 4.898722 4.878445 25 C 3.992440 9.774573 7.074984 6.358556 6.314355 26 C 4.677102 10.846767 8.428733 7.300735 7.223172 27 C 6.056392 12.024275 9.445584 8.642175 8.556955 28 C 6.763570 12.235665 9.302489 9.136409 9.068375 29 C 6.318065 11.302939 8.099747 8.410646 8.370830 30 C 5.010611 10.045976 6.895932 7.027432 7.003660 31 C 8.187569 13.545040 10.547779 10.561274 10.485804 32 H 8.291700 5.824177 5.460079 5.620107 6.150500 33 H 4.969705 6.043893 5.590793 2.744185 3.456865 34 H 4.758965 2.556856 4.535584 2.447858 1.986701 35 H 8.070520 2.588930 4.541881 6.110715 5.812514 36 H 3.758767 6.099528 2.203553 3.376445 3.655548 37 H 2.415730 9.181328 7.671533 5.200167 5.097257 38 H 4.386447 10.879583 8.812604 7.142001 7.050368 39 H 6.740407 12.877543 10.470837 9.422693 9.321207 40 H 7.154216 11.662464 8.234203 9.044577 9.017310 41 H 4.968393 9.380543 5.957682 6.602929 6.610961 42 H 4.911497 6.233861 2.330741 3.303499 4.068048 43 H 3.880594 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007681 6.935782 6.024830 0.000000 10 N 15.554770 14.363872 13.521824 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014116 15.524619 12 C 1.321034 2.207841 1.346899 6.787527 14.301529 13 C 3.595904 2.433411 1.441892 4.662667 12.099464 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655151 12.075961 16 C 4.499802 3.863973 3.574011 5.584632 12.925220 17 C 5.218978 4.490670 4.566158 6.621960 13.711618 18 C 5.917869 4.711586 5.055307 6.866651 13.694284 19 C 5.901837 4.252472 4.626636 6.161507 12.930504 20 C 5.222015 3.514955 3.597877 5.056835 12.136689 21 C 5.776293 4.608857 3.770340 2.379110 9.932249 22 C 6.738017 5.838735 4.841629 1.342862 8.902522 23 C 8.440368 7.956870 6.791089 2.305574 7.773698 24 C 8.858990 8.014893 6.987435 1.337213 6.858080 25 C 10.281732 9.325377 8.352171 2.437192 5.387105 26 C 11.267743 10.484614 9.431113 3.716163 4.831590 27 C 12.588525 11.709356 10.700489 4.858431 3.508419 28 C 13.005024 11.900453 11.007403 5.060195 2.592689 29 C 12.168096 10.898845 10.104897 4.217126 3.509881 30 C 10.799335 9.576491 8.753918 2.832252 4.831356 31 C 14.409355 13.252997 12.390167 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445883 33 H 2.151464 3.234414 2.133861 6.572162 13.985495 34 H 4.316501 4.223884 3.700489 5.788909 13.148746 35 H 6.750225 5.609120 6.064393 7.794326 14.370655 36 H 6.286598 4.767123 4.184225 2.555249 9.730784 37 H 9.152143 8.850788 7.633204 3.342231 7.710921 38 H 11.107410 10.538950 9.400801 4.075535 5.629970 39 H 13.379744 12.609982 11.553342 5.821203 3.491284 40 H 12.672724 11.249885 10.561325 4.855792 3.492933 41 H 10.215288 8.838110 8.121283 2.471660 5.649576 42 H 4.206875 2.499571 2.052584 4.768014 11.974273 43 H 3.976661 3.231294 2.076979 4.542178 11.801090 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563796 0.000000 16 C 4.365921 3.996517 3.598223 2.565561 1.398677 17 C 4.874000 5.004514 4.741062 3.835808 2.398103 18 C 5.270302 5.757652 5.120948 4.365376 2.801596 19 C 5.105960 5.599884 4.452516 3.869121 2.433917 20 C 4.557790 4.674555 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492087 1.479092 2.432381 22 C 6.832790 5.511583 3.558637 2.568484 3.623116 23 C 8.806761 7.150871 5.608731 4.726773 5.850212 24 C 9.018018 7.588902 5.663290 4.791093 5.769569 25 C 10.383196 9.014003 6.984057 6.162054 7.047038 26 C 11.483551 9.973602 8.098761 7.293738 8.254246 27 C 12.751995 11.297902 9.336206 8.555080 9.452100 28 C 13.025023 11.745190 9.600075 8.841482 9.607142 29 C 12.072582 10.949561 8.686542 7.940471 8.598335 30 C 10.728837 9.580173 7.345167 6.566664 7.266912 31 C 14.399539 13.153286 10.973185 10.236595 10.961721 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510356 3.770171 3.836838 2.794748 2.180994 35 H 6.058941 6.715663 6.196104 5.450860 3.887393 36 H 5.965132 5.257544 2.898516 2.195695 2.671527 37 H 9.627626 7.863187 6.518316 5.672258 6.813102 38 H 11.450071 9.803014 8.139325 7.338533 8.390976 39 H 13.614256 12.077135 10.213845 9.440723 10.382350 40 H 12.469267 11.495543 9.142866 8.436448 8.971720 41 H 10.032967 9.047047 6.716703 5.959254 6.533974 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550478 4.681610 4.983571 4.278509 3.001581 22 C 4.499926 5.668779 6.090598 5.496081 4.297563 23 C 6.443780 7.635981 8.236316 7.802398 6.666590 24 C 6.553988 7.637309 8.006594 7.404604 6.311722 25 C 7.861118 8.855482 9.106002 8.442824 7.428719 26 C 8.979261 10.010502 10.355301 9.762063 8.738470 27 C 10.206578 11.174981 11.429576 10.791939 9.825496 28 C 10.447744 11.314669 11.399053 10.667023 9.783474 29 C 9.510877 10.313172 10.282491 9.478830 8.638429 30 C 8.184694 9.044018 9.080687 8.295737 7.386432 31 C 11.808053 12.627144 12.650806 11.898867 11.068164 32 H 5.022143 5.272516 5.522900 5.428706 5.117089 33 H 4.326488 5.477620 6.377168 6.269669 5.258943 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946943 4.857253 4.848330 3.905026 2.692914 37 H 7.302577 8.501450 9.180692 8.817282 7.695643 38 H 9.020649 10.120531 10.603142 10.099100 9.031820 39 H 11.085658 12.078541 12.393995 11.799263 10.821058 40 H 9.929216 10.633749 10.463088 9.594561 8.846510 41 H 7.523105 8.313500 8.235899 7.376956 6.508099 42 H 4.065663 5.020358 5.102615 4.185225 2.931017 43 H 4.462675 5.698482 6.162560 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024018 4.730658 3.021031 2.508202 1.401752 27 C 7.223569 5.988947 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220160 4.265430 2.794416 29 C 6.476241 5.552762 4.974255 3.757488 2.422286 30 C 5.109649 4.168455 3.799155 2.478752 1.402557 31 C 8.799493 7.748785 6.624668 5.695299 4.224309 32 H 6.611445 7.815417 9.847631 10.014194 11.360387 33 H 4.654047 5.271180 6.595640 7.207328 8.651513 34 H 3.879031 4.603659 6.250451 6.590814 7.961108 35 H 6.020367 7.086598 9.181379 8.919297 9.958114 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241121 2.944461 38 H 6.206905 4.845776 2.715190 2.748221 2.168154 39 H 8.157890 6.876988 5.059205 4.653514 3.405155 40 H 6.958283 6.195207 5.919936 4.625466 3.406385 41 H 4.481710 3.781775 4.074658 2.669610 2.150343 42 H 2.694569 3.884272 6.082669 5.894705 7.090501 43 H 2.764276 3.470898 5.186840 5.365402 6.680059 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492307 13.744753 13.969752 12.973684 11.643779 33 H 9.496689 10.848685 11.411937 10.726925 9.359052 34 H 8.963616 10.245791 10.627420 9.804450 8.458997 35 H 11.203575 12.232523 12.149243 11.015979 9.868417 36 H 6.254934 7.328239 7.317984 6.226434 4.926347 37 H 2.887014 4.220745 5.270108 5.310314 4.321362 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291669 9.443236 9.555970 8.539659 7.252168 43 H 7.685609 8.936941 9.298534 8.492760 7.167830 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830319 4.165823 0.000000 34 H 12.014257 5.238750 3.876450 0.000000 35 H 13.357965 6.163871 7.358642 4.263466 0.000000 36 H 8.635851 6.801136 5.435130 4.512533 5.832779 37 H 6.601870 10.683928 7.201699 6.999930 10.110637 38 H 4.578028 12.488274 9.222533 8.875639 11.479547 39 H 2.673873 14.626076 11.561786 11.056309 13.198247 40 H 2.675617 13.320562 11.359747 10.323198 11.138700 41 H 4.594959 10.902165 8.938095 7.912125 9.009904 42 H 10.879798 4.589836 3.830850 4.538329 6.140697 43 H 10.673399 5.132858 2.757833 4.520977 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610170 2.214329 0.000000 39 H 8.328862 4.661463 2.450466 0.000000 40 H 6.550758 6.335732 4.962030 4.307555 0.000000 41 H 4.118722 4.806709 4.304431 4.960357 2.477848 42 H 2.674339 7.055746 8.462824 10.374485 8.879922 43 H 3.312452 6.014279 7.645638 9.756653 9.027413 41 42 43 41 H 0.000000 42 H 6.516970 0.000000 43 H 6.661072 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149173 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6051135952 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000037 0.000021 -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 4.55D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3012 2922. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2794 1776. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000443 -0.000000051 -0.000000125 2 9 -0.000001389 0.000000995 0.000000605 3 9 0.000000217 -0.000000124 -0.000000067 4 8 -0.000000941 -0.000000071 -0.000000220 5 1 -0.000001000 0.000000217 0.000000008 6 7 -0.000001727 -0.000000618 -0.000000810 7 7 -0.000000915 -0.000000563 -0.000000649 8 7 -0.000000954 -0.000000575 -0.000000662 9 7 0.000000485 -0.000000022 0.000000089 10 7 0.000002666 0.000000196 0.000000629 11 6 -0.000001389 -0.000000593 -0.000000745 12 6 -0.000001440 -0.000000602 -0.000000755 13 6 -0.000000519 -0.000000534 -0.000000549 14 6 -0.000000521 -0.000000129 -0.000000183 15 6 -0.000000531 0.000000197 0.000000073 16 6 -0.000000962 0.000000464 0.000000225 17 6 -0.000000985 0.000000715 0.000000447 18 6 -0.000000591 0.000000722 0.000000515 19 6 -0.000000158 0.000000482 0.000000368 20 6 -0.000000144 0.000000177 0.000000136 21 6 -0.000000038 -0.000000082 -0.000000076 22 6 0.000000034 -0.000000035 -0.000000039 23 6 -0.000000009 0.000000001 -0.000000004 24 6 0.000000490 0.000000020 0.000000092 25 6 0.000000937 0.000000044 0.000000204 26 6 0.000000947 0.000000051 0.000000196 27 6 0.000001387 0.000000074 0.000000309 28 6 0.000001840 0.000000124 0.000000410 29 6 0.000001846 0.000000131 0.000000420 30 6 0.000001397 0.000000080 0.000000320 31 6 0.000002291 0.000000166 0.000000554 32 1 -0.000001488 -0.000000607 -0.000000777 33 1 -0.000001562 -0.000000589 -0.000000779 34 1 -0.000001281 0.000000472 0.000000182 35 1 -0.000000605 0.000000975 0.000000719 36 1 0.000000307 -0.000000099 -0.000000027 37 1 -0.000000107 0.000000006 -0.000000019 38 1 0.000000601 0.000000020 0.000000120 39 1 0.000001387 0.000000084 0.000000317 40 1 0.000002187 0.000000153 0.000000514 41 1 0.000001394 0.000000088 0.000000317 42 1 -0.000000185 -0.000000620 -0.000000561 43 1 -0.000000528 -0.000000741 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000754 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 0.000000006 Search for a local minimum. Step number 109 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 109 DE= -1.98D-10 DEPred=-3.03D-12 R= 6.54D+01 Trust test= 6.54D+01 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00037 0.00348 0.00503 0.00667 0.00971 Eigenvalues --- 0.01141 0.01485 0.01529 0.01701 0.01788 Eigenvalues --- 0.01818 0.01839 0.01897 0.02053 0.02065 Eigenvalues --- 0.02085 0.02125 0.02132 0.02147 0.02171 Eigenvalues --- 0.02175 0.02183 0.02202 0.02223 0.02237 Eigenvalues --- 0.02320 0.02416 0.02424 0.02473 0.02506 Eigenvalues --- 0.02525 0.04147 0.04687 0.04911 0.05421 Eigenvalues --- 0.05503 0.06288 0.06519 0.07122 0.07180 Eigenvalues --- 0.07475 0.08396 0.09351 0.11480 0.12706 Eigenvalues --- 0.14759 0.15648 0.15795 0.15907 0.15989 Eigenvalues --- 0.15999 0.16006 0.16011 0.16046 0.16105 Eigenvalues --- 0.16169 0.16366 0.18662 0.21081 0.22013 Eigenvalues --- 0.22559 0.22988 0.23071 0.23525 0.23801 Eigenvalues --- 0.23922 0.24258 0.24266 0.24731 0.25015 Eigenvalues --- 0.25188 0.25307 0.25521 0.25796 0.26320 Eigenvalues --- 0.27494 0.28535 0.31567 0.33454 0.34359 Eigenvalues --- 0.34435 0.34590 0.35003 0.35226 0.35327 Eigenvalues --- 0.35359 0.35410 0.35443 0.35590 0.35809 Eigenvalues --- 0.35848 0.36019 0.36236 0.36509 0.39229 Eigenvalues --- 0.40008 0.40689 0.41216 0.41835 0.42392 Eigenvalues --- 0.42871 0.43746 0.44856 0.45558 0.45706 Eigenvalues --- 0.46515 0.46559 0.46875 0.47311 0.48590 Eigenvalues --- 0.49268 0.50385 0.51458 0.52080 0.52169 Eigenvalues --- 0.53231 0.53982 0.54293 0.55713 0.57080 Eigenvalues --- 0.59833 0.66240 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-8.58898102D-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= 3.67418439D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18046 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 -0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 0.00000 0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 -0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 -0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 -0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04422 -0.00000 0.00000 0.00000 0.00000 2.04423 R35 2.78023 -0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 0.00000 0.00000 0.00000 0.00000 1.95679 A24 1.93388 -0.00000 0.00000 0.00000 0.00000 1.93389 A25 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A26 1.85189 0.00000 0.00000 -0.00000 -0.00000 1.85189 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A29 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 -0.00000 0.00000 0.00000 0.00000 2.13718 A32 2.07109 -0.00000 0.00000 -0.00000 -0.00000 2.07109 A33 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A34 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 -0.00000 0.00000 -0.00000 -0.00000 2.12882 A36 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A37 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 -0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 -0.00000 0.00000 -0.00000 -0.00000 2.07150 A40 2.04603 -0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15132 0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22992 -0.00000 0.00000 0.00000 0.00000 2.22992 A44 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 A45 2.01183 0.00000 0.00000 -0.00000 -0.00000 2.01183 A46 1.96698 0.00000 0.00000 -0.00000 -0.00000 1.96698 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A49 1.95070 0.00000 0.00000 0.00000 0.00000 1.95070 A50 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A51 2.23415 -0.00000 0.00000 0.00000 0.00000 2.23415 A52 1.99519 -0.00000 0.00000 -0.00000 -0.00000 1.99518 A53 2.10024 0.00000 0.00000 -0.00000 -0.00000 2.10024 A54 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12243 -0.00000 0.00000 0.00000 0.00000 2.12243 A56 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A57 2.08057 0.00000 0.00000 -0.00000 -0.00000 2.08057 A58 2.10488 0.00000 0.00000 0.00000 0.00000 2.10488 A59 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A60 2.06866 -0.00000 0.00000 -0.00000 -0.00000 2.06866 A61 2.08931 -0.00000 0.00000 0.00000 0.00000 2.08931 A62 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00209 D9 3.13606 0.00000 0.00000 -0.00000 -0.00000 3.13606 D10 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D11 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D12 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D13 -3.11439 0.00000 0.00000 0.00000 0.00000 -3.11438 D14 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D15 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D16 0.00545 0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13795 -0.00000 0.00000 0.00000 0.00000 -3.13795 D18 3.11282 -0.00000 0.00000 -0.00000 -0.00000 3.11281 D19 -0.03058 -0.00000 0.00000 -0.00000 -0.00000 -0.03058 D20 1.78150 -0.00000 0.00000 0.00000 0.00000 1.78150 D21 -0.33489 0.00000 0.00000 0.00000 0.00000 -0.33489 D22 -2.41204 -0.00000 0.00000 0.00000 0.00000 -2.41204 D23 -1.32248 -0.00000 0.00000 0.00000 0.00000 -1.32248 D24 2.84432 0.00000 0.00000 0.00000 0.00000 2.84432 D25 0.76717 -0.00000 0.00000 0.00000 0.00000 0.76717 D26 0.01008 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07741 D72 -3.12300 -0.00000 0.00000 0.00001 0.00001 -3.12299 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01496 D75 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00353 D76 3.13518 -0.00000 0.00000 0.00000 0.00000 3.13518 D77 -3.13073 -0.00000 0.00000 -0.00001 -0.00001 -3.13073 D78 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D79 -3.08420 -0.00000 0.00000 -0.00006 -0.00006 -3.08426 D80 0.05769 -0.00000 0.00000 -0.00006 -0.00006 0.05763 D81 0.06790 -0.00000 0.00000 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0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 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=-2.746770D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190307 5.354455 7.722098 2 9 0 -0.344024 7.429754 1.434631 3 9 0 2.934369 10.161149 4.812040 4 8 0 2.704720 5.928744 5.037168 5 1 0 1.758433 5.737534 4.980429 6 7 0 5.193134 6.072013 1.651736 7 7 0 4.919340 8.139149 2.530999 8 7 0 4.746134 7.191242 3.479991 9 7 0 1.870577 7.727007 8.747130 10 7 0 -0.083993 9.144924 15.957686 11 6 0 5.185160 7.417363 1.457155 12 6 0 4.908827 5.969116 2.937703 13 6 0 4.398263 7.547547 4.833167 14 6 0 2.893250 7.321125 5.129242 15 6 0 2.002713 8.103238 4.109093 16 6 0 1.188287 7.402106 3.213871 17 6 0 0.434952 8.117571 2.294482 18 6 0 0.419830 9.513659 2.277664 19 6 0 1.253670 10.206730 3.140483 20 6 0 2.034993 9.495753 4.012572 21 6 0 2.540039 7.843621 6.467133 22 6 0 2.190759 7.122118 7.591764 23 6 0 1.766291 5.502500 9.344091 24 6 0 1.638441 6.849371 9.728968 25 6 0 1.271644 7.319078 11.074097 26 6 0 1.088786 6.426552 12.139400 27 6 0 0.740104 6.891738 13.397798 28 6 0 0.569731 8.267105 13.607341 29 6 0 0.752381 9.169079 12.548997 30 6 0 1.100467 8.693417 11.295584 31 6 0 0.209334 8.751045 14.903687 32 1 0 5.387066 7.879775 0.500196 33 1 0 4.812974 5.058655 3.511140 34 1 0 1.162592 6.319513 3.176752 35 1 0 -0.287938 10.011807 1.614679 36 1 0 2.549586 8.921494 6.592728 37 1 0 1.620505 4.619408 9.951622 38 1 0 1.220807 5.359257 12.000063 39 1 0 0.600704 6.196376 14.218054 40 1 0 0.620427 10.232802 12.714093 41 1 0 1.242927 9.383006 10.471311 42 1 0 4.653378 8.595553 4.974115 43 1 0 4.975053 6.932549 5.528043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089565 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793434 4.952388 4.244605 0.000000 5 H 2.801787 4.456076 4.580344 0.967078 0.000000 6 N 6.810371 5.705323 5.640087 4.204032 4.794710 7 N 6.492276 5.422939 3.637546 4.008904 4.664633 8 N 5.282187 5.490910 3.725211 2.861131 3.645674 9 N 2.604213 7.646270 4.747802 4.206347 4.261292 10 N 9.346925 14.626296 11.591749 11.720855 11.640661 11 C 7.243911 5.529244 4.883613 4.602724 5.194011 12 C 5.537020 5.655540 4.998476 3.044252 3.761827 13 C 4.246250 5.835512 2.995721 2.351643 3.204143 14 C 3.329388 4.913440 2.857979 1.408100 1.953898 15 C 4.543655 3.621257 2.365822 2.466284 2.532874 16 C 5.051834 2.348283 3.635280 2.791913 2.493310 17 C 6.338383 1.348791 4.094069 4.179131 3.824982 18 C 7.076399 2.374202 3.628390 5.068254 4.832795 19 C 6.738921 3.629622 2.370850 4.899400 4.859414 20 C 5.561930 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815082 2.875024 2.395552 2.693845 22 C 1.772462 6.665587 4.185156 2.866052 2.987147 23 C 1.683024 8.409952 6.603552 4.428535 4.369994 24 C 2.562588 8.547691 6.068235 4.898723 4.878442 25 C 3.992441 9.774555 7.074983 6.358557 6.314351 26 C 4.677104 10.846724 8.428736 7.300736 7.223159 27 C 6.056394 12.024232 9.445585 8.642176 8.556943 28 C 6.763571 12.235644 9.302486 9.136409 9.068371 29 C 6.318066 11.302941 8.099739 8.410646 8.370834 30 C 5.010611 10.045983 6.895924 7.027433 7.003666 31 C 8.187570 13.545017 10.547775 10.561275 10.485800 32 H 8.291705 5.824180 5.460072 5.620108 6.150501 33 H 4.969713 6.043891 5.590790 2.744185 3.456864 34 H 4.758960 2.556856 4.535584 2.447858 1.986700 35 H 8.070514 2.588930 4.541881 6.110715 5.812514 36 H 3.758767 6.099527 2.203554 3.376445 3.655548 37 H 2.415729 9.181316 7.671534 5.200167 5.097253 38 H 4.386450 10.879522 8.812612 7.142004 7.050347 39 H 6.740409 12.877485 10.470841 9.422694 9.321190 40 H 7.154217 11.662483 8.234191 9.044576 9.017319 41 H 4.968393 9.380575 5.957670 6.602929 6.610976 42 H 4.911501 6.233864 2.330740 3.303499 4.068048 43 H 3.880601 6.730216 3.885989 2.530413 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007684 6.935784 6.024834 0.000000 10 N 15.554776 14.363873 13.521829 7.604140 0.000000 11 C 1.359372 1.320901 2.082245 8.014117 15.524621 12 C 1.321034 2.207841 1.346899 6.787531 14.301536 13 C 3.595904 2.433411 1.441892 4.662671 12.099469 14 C 4.352332 3.394859 2.483964 3.781496 11.377408 15 C 4.510351 3.316381 2.958693 4.655147 12.075951 16 C 4.499801 3.863975 3.574012 5.584625 12.925205 17 C 5.218977 4.490673 4.566159 6.621950 13.711598 18 C 5.917867 4.711587 5.055306 6.866642 13.694261 19 C 5.901833 4.252470 4.626634 6.161500 12.930485 20 C 5.222011 3.514952 3.597875 5.056830 12.136677 21 C 5.776293 4.608856 3.770341 2.379110 9.932247 22 C 6.738020 5.838737 4.841631 1.342862 8.902521 23 C 8.440375 7.956875 6.791096 2.305574 7.773701 24 C 8.858996 8.014897 6.987442 1.337213 6.858081 25 C 10.281739 9.325381 8.352177 2.437192 5.387105 26 C 11.267762 10.484631 9.431135 3.716164 4.831590 27 C 12.588543 11.709371 10.700508 4.858432 3.508419 28 C 13.005030 11.900455 11.007409 5.060194 2.592689 29 C 12.168090 10.898834 10.104889 4.217123 3.509881 30 C 10.799328 9.576479 8.753908 2.832249 4.831356 31 C 14.409361 13.252999 12.390172 6.458450 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445883 33 H 2.151464 3.234414 2.133861 6.572168 13.985506 34 H 4.316503 4.223888 3.700492 5.788902 13.148733 35 H 6.750222 5.609121 6.064393 7.794315 14.370627 36 H 6.286596 4.767121 4.184224 2.555249 9.730781 37 H 9.152150 8.850793 7.633210 3.342231 7.710927 38 H 11.107442 10.538980 9.400836 4.075539 5.629969 39 H 13.379769 12.610005 11.553369 5.821204 3.491284 40 H 12.672709 11.249864 10.561306 4.855788 3.492933 41 H 10.215269 8.838085 8.121259 2.471655 5.649576 42 H 4.206875 2.499571 2.052584 4.768017 11.974277 43 H 3.976662 3.231294 2.076979 4.542186 11.801102 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198949 3.791058 2.563539 1.563796 0.000000 16 C 4.365923 3.996517 3.598224 2.565561 1.398677 17 C 4.874001 5.004512 4.741063 3.835808 2.398103 18 C 5.270301 5.757650 5.120949 4.365376 2.801596 19 C 5.105956 5.599881 4.452516 3.869122 2.433917 20 C 4.557787 4.674552 3.170793 2.590862 1.396230 21 C 5.681394 4.645621 2.492087 1.479092 2.432379 22 C 6.832791 5.511586 3.558640 2.568485 3.623114 23 C 8.806766 7.150879 5.608737 4.726774 5.850208 24 C 9.018022 7.588909 5.663297 4.791093 5.769564 25 C 10.383200 9.014011 6.984064 6.162054 7.047031 26 C 11.483568 9.973624 8.098784 7.293742 8.254233 27 C 12.752010 11.297923 9.336226 8.555082 9.452087 28 C 13.025025 11.745198 9.600081 8.841481 9.607133 29 C 12.072573 10.949556 8.686533 7.940467 8.598333 30 C 10.728827 9.580166 7.345155 6.566661 7.266912 31 C 14.399541 13.153293 10.973190 10.236594 10.961712 32 H 1.081832 3.133811 4.456764 5.287652 4.952566 33 H 3.149742 1.080257 2.848565 3.379699 4.186239 34 H 4.510360 3.770172 3.836840 2.794749 2.180994 35 H 6.058941 6.715661 6.196105 5.450860 3.887393 36 H 5.965130 5.257543 2.898515 2.195695 2.671527 37 H 9.627632 7.863195 6.518322 5.672258 6.813097 38 H 11.450101 9.803049 8.139363 7.338540 8.390960 39 H 13.614279 12.077163 10.213874 9.440727 10.382333 40 H 12.469248 11.495529 9.142846 8.436442 8.971721 41 H 10.032945 9.047028 6.716675 5.959247 6.533981 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395453 2.722380 2.370438 1.369851 0.000000 21 C 3.550476 4.681608 4.983569 4.278507 3.001580 22 C 4.499921 5.668773 6.090592 5.496077 4.297560 23 C 6.443772 7.635971 8.236306 7.802391 6.666586 24 C 6.553979 7.637297 8.006583 7.404596 6.311717 25 C 7.861107 8.855467 9.105987 8.442813 7.428712 26 C 8.979236 10.010467 10.355267 9.762040 8.738457 27 C 10.206553 11.174946 11.429541 10.791915 9.825482 28 C 10.447730 11.314651 11.399033 10.667007 9.783464 29 C 9.510877 10.313172 10.282490 9.478826 8.638424 30 C 8.184698 9.044023 9.080690 8.295737 7.386430 31 C 11.808039 12.627124 12.650784 11.898850 11.068153 32 H 5.022145 5.272517 5.522898 5.428702 5.117085 33 H 4.326486 5.477617 6.377165 6.269666 5.258940 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946942 4.857251 4.848329 3.905025 2.692914 37 H 7.302569 8.501440 9.180683 8.817276 7.695639 38 H 9.020613 10.120483 10.603096 10.099070 9.031806 39 H 11.085625 12.078495 12.393949 11.799232 10.821042 40 H 9.929226 10.633763 10.463099 9.594565 8.846508 41 H 7.523124 8.313525 8.235922 7.376969 6.508103 42 H 4.065664 5.020360 5.102617 4.185226 2.931018 43 H 4.462675 5.698483 6.162560 5.501763 4.184570 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527178 2.224205 1.406604 0.000000 25 C 4.807088 3.606967 2.556863 1.471237 0.000000 26 C 6.024022 4.730660 3.021032 2.508202 1.401752 27 C 7.223571 5.988949 4.406311 3.777449 2.421722 28 C 7.419167 6.334501 5.220163 4.265430 2.794417 29 C 6.476236 5.552760 4.974257 3.757488 2.422286 30 C 5.109644 4.168453 3.799157 2.478752 1.402557 31 C 8.799492 7.748785 6.624671 5.695299 4.224310 32 H 6.611444 7.815418 9.847635 10.014197 11.360390 33 H 4.654048 5.271184 6.595650 7.207337 8.651523 34 H 3.879029 4.603654 6.250442 6.590805 7.961098 35 H 6.020364 7.086592 9.181368 8.919283 9.958096 36 H 1.085207 2.089158 4.457922 3.867800 4.927833 37 H 4.835572 3.486786 1.081757 2.241122 2.944464 38 H 6.206912 4.845780 2.715190 2.748223 2.168155 39 H 8.157893 6.876990 5.059206 4.653514 3.405155 40 H 6.958276 6.195204 5.919938 4.625466 3.406385 41 H 4.481702 3.781771 4.074661 2.669609 2.150343 42 H 2.694569 3.884274 6.082675 5.894711 7.090507 43 H 2.764278 3.470904 5.186850 5.365414 6.680072 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492322 13.744766 13.969753 12.973674 11.643768 33 H 9.496714 10.848708 11.411948 10.726922 9.359048 34 H 8.963590 10.245765 10.627407 9.804452 8.459001 35 H 11.203534 12.232481 12.149219 11.015977 9.868421 36 H 6.254937 7.328241 7.317981 6.226426 4.926339 37 H 2.887016 4.220748 5.270114 5.310320 4.321368 38 H 1.084418 2.129140 3.385679 3.877563 3.409897 39 H 2.147559 1.084334 2.159131 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291693 9.443258 9.555974 8.539645 7.252152 43 H 7.685645 8.936974 9.298547 8.492751 7.167817 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830330 4.165823 0.000000 34 H 12.014243 5.238754 3.876450 0.000000 35 H 13.357939 6.163870 7.358639 4.263466 0.000000 36 H 8.635848 6.801133 5.435130 4.512532 5.832777 37 H 6.601876 10.683933 7.201709 6.999922 10.110625 38 H 4.578027 12.488301 9.222572 8.875601 11.479492 39 H 2.673873 14.626097 11.561818 11.056275 13.198191 40 H 2.675617 13.320543 11.359736 10.323209 11.138714 41 H 4.594959 10.902143 8.938078 7.912145 9.009932 42 H 10.879802 4.589836 3.830850 4.538332 6.140699 43 H 10.673411 5.132858 2.757833 4.520977 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536542 0.000000 38 H 6.610178 2.214327 0.000000 39 H 8.328866 4.661465 2.450465 0.000000 40 H 6.550747 6.335739 4.962029 4.307554 0.000000 41 H 4.118708 4.806715 4.304431 4.960357 2.477848 42 H 2.674338 7.055750 8.462865 10.374517 8.879894 43 H 3.312454 6.014288 7.645695 9.756699 9.027389 41 42 43 41 H 0.000000 42 H 6.516933 0.000000 43 H 6.661036 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149171 0.0583585 0.0551927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6053090336 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000055 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2370 1509. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3206 994. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000434 -0.000000065 -0.000000130 2 9 -0.000001375 0.000001007 0.000000623 3 9 0.000000238 -0.000000110 -0.000000054 4 8 -0.000000948 -0.000000073 -0.000000204 5 1 -0.000000995 0.000000214 -0.000000005 6 7 -0.000001712 -0.000000634 -0.000000807 7 7 -0.000000932 -0.000000590 -0.000000652 8 7 -0.000000939 -0.000000579 -0.000000638 9 7 0.000000501 -0.000000003 0.000000070 10 7 0.000002667 0.000000193 0.000000629 11 6 -0.000001378 -0.000000570 -0.000000745 12 6 -0.000001461 -0.000000585 -0.000000773 13 6 -0.000000523 -0.000000534 -0.000000559 14 6 -0.000000457 -0.000000122 -0.000000182 15 6 -0.000000570 0.000000207 0.000000054 16 6 -0.000000975 0.000000475 0.000000222 17 6 -0.000000981 0.000000705 0.000000437 18 6 -0.000000560 0.000000768 0.000000543 19 6 -0.000000163 0.000000389 0.000000358 20 6 -0.000000199 0.000000203 0.000000098 21 6 -0.000000043 -0.000000110 -0.000000086 22 6 0.000000024 -0.000000008 -0.000000022 23 6 -0.000000035 -0.000000003 0.000000027 24 6 0.000000475 -0.000000001 0.000000078 25 6 0.000000946 0.000000047 0.000000226 26 6 0.000000960 0.000000041 0.000000200 27 6 0.000001407 0.000000065 0.000000319 28 6 0.000001840 0.000000120 0.000000407 29 6 0.000001825 0.000000145 0.000000401 30 6 0.000001381 0.000000088 0.000000311 31 6 0.000002284 0.000000176 0.000000566 32 1 -0.000001485 -0.000000610 -0.000000777 33 1 -0.000001562 -0.000000590 -0.000000773 34 1 -0.000001278 0.000000476 0.000000185 35 1 -0.000000599 0.000000964 0.000000723 36 1 0.000000315 -0.000000089 -0.000000036 37 1 -0.000000097 -0.000000001 -0.000000009 38 1 0.000000611 0.000000022 0.000000114 39 1 0.000001396 0.000000088 0.000000318 40 1 0.000002173 0.000000154 0.000000510 41 1 0.000001380 0.000000085 0.000000312 42 1 -0.000000181 -0.000000623 -0.000000559 43 1 -0.000000538 -0.000000734 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000754 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 0.000000016 Search for a local minimum. Step number 110 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 110 DE= 2.35D-10 DEPred=-2.75D-12 R=-8.54D+01 Trust test=-8.54D+01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00322 0.00505 0.00666 0.00969 Eigenvalues --- 0.01145 0.01486 0.01529 0.01701 0.01789 Eigenvalues --- 0.01810 0.01833 0.01901 0.02054 0.02065 Eigenvalues --- 0.02085 0.02125 0.02132 0.02152 0.02171 Eigenvalues --- 0.02175 0.02186 0.02202 0.02228 0.02240 Eigenvalues --- 0.02320 0.02414 0.02426 0.02473 0.02505 Eigenvalues --- 0.02524 0.04152 0.04668 0.04904 0.05420 Eigenvalues --- 0.05499 0.06272 0.06422 0.07052 0.07140 Eigenvalues --- 0.07479 0.08396 0.09347 0.11377 0.12686 Eigenvalues --- 0.14726 0.15651 0.15800 0.15908 0.15991 Eigenvalues --- 0.15998 0.16006 0.16011 0.16047 0.16107 Eigenvalues --- 0.16172 0.16365 0.18648 0.21073 0.22011 Eigenvalues --- 0.22559 0.22979 0.23064 0.23520 0.23802 Eigenvalues --- 0.23932 0.24261 0.24274 0.24733 0.25012 Eigenvalues --- 0.25188 0.25308 0.25524 0.25797 0.26325 Eigenvalues --- 0.27487 0.28539 0.31597 0.33469 0.34348 Eigenvalues --- 0.34420 0.34553 0.35003 0.35220 0.35326 Eigenvalues --- 0.35358 0.35407 0.35443 0.35589 0.35810 Eigenvalues --- 0.35850 0.36016 0.36245 0.36390 0.39209 Eigenvalues --- 0.40020 0.40677 0.41212 0.41834 0.42391 Eigenvalues --- 0.42857 0.43757 0.44862 0.45558 0.45697 Eigenvalues --- 0.46507 0.46555 0.46879 0.47269 0.48588 Eigenvalues --- 0.49277 0.50360 0.51456 0.52001 0.52171 Eigenvalues --- 0.53191 0.53981 0.54281 0.55714 0.57079 Eigenvalues --- 0.59841 0.66310 1.26466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-6.14777392D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28270 0.71730 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18046 0.00000 -0.00000 0.00000 -0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 0.00000 -0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 -0.00000 0.00000 -0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 0.00000 2.54527 R12 2.72478 -0.00000 -0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 -0.00000 0.00000 -0.00000 0.00000 2.53764 R14 2.52697 0.00000 -0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 -0.00000 0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 0.00000 2.05561 R20 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 -0.00000 0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 -0.00000 0.00000 2.62167 R26 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63857 0.00000 -0.00000 0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 0.00000 0.00000 2.61855 R29 2.06027 -0.00000 -0.00000 0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 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1.78766 A4 1.78568 0.00000 0.00000 -0.00000 0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 -0.00000 0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 -0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 -0.00000 0.00000 -0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 0.00000 1.92544 A13 2.21616 -0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 -0.00000 0.00000 -0.00000 1.90752 A18 1.92154 0.00000 -0.00000 0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 -0.00000 0.00000 -0.00000 1.83577 A22 1.95590 0.00000 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0.06789 -0.00000 -0.00000 0.00000 -0.00000 0.06789 D59 3.13898 -0.00000 0.00000 -0.00000 0.00000 3.13898 D60 -0.05195 -0.00000 0.00000 -0.00000 0.00000 -0.05195 D61 0.05231 0.00000 0.00000 0.00000 0.00000 0.05231 D62 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D63 -3.10966 -0.00000 -0.00000 0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 -0.00000 0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 -0.00000 0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 -0.00000 0.00000 -0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 -0.00000 0.00000 -0.03613 D68 3.05220 -0.00000 0.00000 -0.00000 0.00000 3.05220 D69 3.06469 -0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 -0.00000 0.00000 -0.03856 D71 0.07741 0.00000 -0.00000 0.00000 -0.00000 0.07740 D72 -3.12299 0.00000 -0.00000 0.00000 -0.00000 -3.12300 D73 -3.06783 0.00000 -0.00000 0.00000 -0.00000 -3.06783 D74 0.01496 0.00000 -0.00000 0.00000 -0.00000 0.01496 D75 0.00353 -0.00000 0.00000 0.00000 0.00000 0.00353 D76 3.13518 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0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13904 -0.00000 -0.00000 0.00000 -0.00000 3.13904 D98 -0.00213 -0.00000 -0.00000 0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-8.299531D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190290 5.354456 7.722094 2 9 0 -0.344016 7.429773 1.434618 3 9 0 2.934377 10.161150 4.812042 4 8 0 2.704707 5.928746 5.037166 5 1 0 1.758418 5.737541 4.980424 6 7 0 5.193133 6.071999 1.651743 7 7 0 4.919346 8.139138 2.531004 8 7 0 4.746132 7.191232 3.479996 9 7 0 1.870571 7.727009 8.747129 10 7 0 -0.083981 9.144917 15.957692 11 6 0 5.185167 7.417349 1.457161 12 6 0 4.908821 5.969105 2.937710 13 6 0 4.398258 7.547540 4.833171 14 6 0 2.893244 7.321126 5.129241 15 6 0 2.002714 8.103243 4.109090 16 6 0 1.188288 7.402117 3.213864 17 6 0 0.434960 8.117586 2.294472 18 6 0 0.419844 9.513674 2.277656 19 6 0 1.253684 10.206740 3.140479 20 6 0 2.035001 9.495759 4.012570 21 6 0 2.540032 7.843623 6.467131 22 6 0 2.190749 7.122120 7.591762 23 6 0 1.766277 5.502502 9.344088 24 6 0 1.638435 6.849373 9.728966 25 6 0 1.271642 7.319078 11.074097 26 6 0 1.088833 6.426554 12.139410 27 6 0 0.740154 6.891739 13.397810 28 6 0 0.569736 8.267102 13.607345 29 6 0 0.752338 9.169074 12.548990 30 6 0 1.100421 8.693414 11.295575 31 6 0 0.209343 8.751040 14.903692 32 1 0 5.387077 7.879759 0.500203 33 1 0 4.812962 5.058645 3.511147 34 1 0 1.162588 6.319524 3.176744 35 1 0 -0.287918 10.011826 1.614668 36 1 0 2.549583 8.921495 6.592727 37 1 0 1.620486 4.619411 9.951619 38 1 0 1.220893 5.359264 12.000080 39 1 0 0.600792 6.196379 14.218074 40 1 0 0.620349 10.232793 12.714079 41 1 0 1.242845 9.383001 10.471295 42 1 0 4.653378 8.595544 4.974119 43 1 0 4.975043 6.932539 5.528049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089570 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801789 4.456077 4.580344 0.967078 0.000000 6 N 6.810366 5.705324 5.640090 4.204031 4.794710 7 N 6.492273 5.422937 3.637550 4.008903 4.664632 8 N 5.282184 5.490909 3.725213 2.861130 3.645674 9 N 2.604213 7.646277 4.747802 4.206347 4.261294 10 N 9.346924 14.626312 11.591753 11.720854 11.640664 11 C 7.243907 5.529243 4.883618 4.602723 5.194010 12 C 5.537015 5.655540 4.998479 3.044251 3.761827 13 C 4.246247 5.835511 2.995722 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543656 3.621257 2.365822 2.466284 2.532875 16 C 5.051837 2.348283 3.635280 2.791913 2.493311 17 C 6.338387 1.348791 4.094069 4.179131 3.824983 18 C 7.076402 2.374202 3.628390 5.068254 4.832796 19 C 6.738923 3.629622 2.370850 4.899400 4.859414 20 C 5.561931 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815083 2.875023 2.395552 2.693845 22 C 1.772462 6.665591 4.185155 2.866052 2.987149 23 C 1.683024 8.409960 6.603552 4.428534 4.369997 24 C 2.562588 8.547701 6.068235 4.898722 4.878445 25 C 3.992441 9.774567 7.074983 6.358556 6.314354 26 C 4.677102 10.846754 8.428734 7.300735 7.223169 27 C 6.056392 12.024262 9.445585 8.642175 8.556952 28 C 6.763570 12.235658 9.302488 9.136409 9.068374 29 C 6.318065 11.302939 8.099745 8.410646 8.370831 30 C 5.010611 10.045977 6.895930 7.027432 7.003662 31 C 8.187569 13.545032 10.547778 10.561275 10.485803 32 H 8.291702 5.824178 5.460077 5.620107 6.150500 33 H 4.969707 6.043893 5.590793 2.744185 3.456864 34 H 4.758963 2.556856 4.535584 2.447858 1.986701 35 H 8.070518 2.588930 4.541881 6.110715 5.812514 36 H 3.758767 6.099528 2.203554 3.376445 3.655548 37 H 2.415730 9.181324 7.671534 5.200167 5.097256 38 H 4.386448 10.879565 8.812606 7.142002 7.050362 39 H 6.740408 12.877526 10.470839 9.422694 9.321202 40 H 7.154216 11.662468 8.234200 9.044577 9.017312 41 H 4.968393 9.380552 5.957679 6.602929 6.610965 42 H 4.911499 6.233862 2.330741 3.303499 4.068048 43 H 3.880596 6.730216 3.885989 2.530413 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007682 6.935783 6.024831 0.000000 10 N 15.554772 14.363872 13.521826 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014116 15.524619 12 C 1.321034 2.207841 1.346899 6.787528 14.301531 13 C 3.595904 2.433411 1.441892 4.662669 12.099465 14 C 4.352333 3.394859 2.483964 3.781496 11.377409 15 C 4.510353 3.316381 2.958694 4.655150 12.075958 16 C 4.499802 3.863974 3.574011 5.584630 12.925215 17 C 5.218978 4.490671 4.566159 6.621956 13.711612 18 C 5.917869 4.711587 5.055307 6.866648 13.694277 19 C 5.901837 4.252472 4.626636 6.161505 12.930498 20 C 5.222014 3.514955 3.597876 5.056833 12.136685 21 C 5.776293 4.608857 3.770340 2.379110 9.932248 22 C 6.738018 5.838736 4.841630 1.342862 8.902522 23 C 8.440370 7.956872 6.791091 2.305574 7.773699 24 C 8.858991 8.014894 6.987437 1.337213 6.858080 25 C 10.281734 9.325378 8.352173 2.437192 5.387105 26 C 11.267748 10.484619 9.431120 3.716163 4.831590 27 C 12.588530 11.709360 10.700495 4.858431 3.508419 28 C 13.005025 11.900454 11.007405 5.060195 2.592689 29 C 12.168094 10.898842 10.104895 4.217125 3.509881 30 C 10.799334 9.576488 8.753915 2.832251 4.831356 31 C 14.409357 13.252998 12.390169 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445884 33 H 2.151464 3.234414 2.133861 6.572164 13.985498 34 H 4.316502 4.223885 3.700490 5.788907 13.148742 35 H 6.750225 5.609120 6.064393 7.794322 14.370646 36 H 6.286598 4.767122 4.184225 2.555249 9.730783 37 H 9.152145 8.850790 7.633206 3.342231 7.710923 38 H 11.107419 10.538959 9.400811 4.075536 5.629970 39 H 13.379751 12.609989 11.553350 5.821204 3.491284 40 H 12.672720 11.249879 10.561320 4.855791 3.492933 41 H 10.215283 8.838104 8.121277 2.471659 5.649576 42 H 4.206875 2.499571 2.052584 4.768015 11.974275 43 H 3.976662 3.231294 2.076979 4.542180 11.801093 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563796 0.000000 16 C 4.365922 3.996517 3.598223 2.565561 1.398677 17 C 4.874001 5.004514 4.741063 3.835808 2.398103 18 C 5.270302 5.757652 5.120949 4.365376 2.801596 19 C 5.105959 5.599883 4.452516 3.869122 2.433917 20 C 4.557790 4.674554 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492087 1.479092 2.432380 22 C 6.832790 5.511584 3.558638 2.568484 3.623115 23 C 8.806762 7.150873 5.608733 4.726773 5.850211 24 C 9.018019 7.588904 5.663292 4.791093 5.769567 25 C 10.383198 9.014006 6.984060 6.162054 7.047036 26 C 11.483556 9.973608 8.098768 7.293739 8.254242 27 C 12.752000 11.297908 9.336212 8.555081 9.452096 28 C 13.025024 11.745193 9.600077 8.841482 9.607139 29 C 12.072580 10.949560 8.686540 7.940470 8.598334 30 C 10.728834 9.580171 7.345164 6.566663 7.266912 31 C 14.399540 13.153288 10.973187 10.236595 10.961718 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186240 34 H 4.510358 3.770172 3.836839 2.794748 2.180994 35 H 6.058942 6.715663 6.196104 5.450860 3.887393 36 H 5.965132 5.257543 2.898516 2.195695 2.671527 37 H 9.627628 7.863189 6.518318 5.672258 6.813100 38 H 11.450080 9.803024 8.139336 7.338535 8.390971 39 H 13.614263 12.077143 10.213853 9.440724 10.382345 40 H 12.469262 11.495539 9.142861 8.436447 8.971720 41 H 10.032961 9.047042 6.716695 5.959252 6.533975 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550477 4.681610 4.983570 4.278508 3.001580 22 C 4.499924 5.668776 6.090596 5.496080 4.297562 23 C 6.443777 7.635978 8.236312 7.802396 6.666589 24 C 6.553985 7.637305 8.006590 7.404601 6.311721 25 C 7.861114 8.855477 9.105997 8.442820 7.428716 26 C 8.979253 10.010492 10.355291 9.762056 8.738466 27 C 10.206570 11.174970 11.429565 10.791932 9.825492 28 C 10.447739 11.314663 11.399046 10.667018 9.783471 29 C 9.510877 10.313171 10.282490 9.478828 8.638427 30 C 8.184695 9.044019 9.080687 8.295737 7.386431 31 C 11.808049 12.627137 12.650799 11.898861 11.068161 32 H 5.022144 5.272516 5.522900 5.428705 5.117088 33 H 4.326488 5.477619 6.377167 6.269668 5.258942 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946942 4.857252 4.848330 3.905026 2.692914 37 H 7.302574 8.501447 9.180689 8.817280 7.695642 38 H 9.020638 10.120517 10.603128 10.099091 9.031815 39 H 11.085648 12.078527 12.393981 11.799254 10.821053 40 H 9.929219 10.633752 10.463091 9.594562 8.846509 41 H 7.523110 8.313506 8.235905 7.376959 6.508099 42 H 4.065663 5.020359 5.102615 4.185225 2.931017 43 H 4.462675 5.698483 6.162560 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024019 4.730659 3.021031 2.508202 1.401752 27 C 7.223569 5.988948 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220161 4.265430 2.794416 29 C 6.476239 5.552761 4.974255 3.757488 2.422286 30 C 5.109647 4.168454 3.799155 2.478752 1.402557 31 C 8.799493 7.748785 6.624669 5.695299 4.224309 32 H 6.611445 7.815417 9.847632 10.014195 11.360388 33 H 4.654047 5.271181 6.595643 7.207330 8.651516 34 H 3.879030 4.603657 6.250448 6.590811 7.961105 35 H 6.020366 7.086596 9.181375 8.919293 9.958108 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241122 2.944462 38 H 6.206907 4.845777 2.715190 2.748222 2.168154 39 H 8.157891 6.876989 5.059205 4.653514 3.405155 40 H 6.958281 6.195206 5.919936 4.625466 3.406385 41 H 4.481708 3.781774 4.074659 2.669609 2.150343 42 H 2.694569 3.884272 6.082671 5.894707 7.090503 43 H 2.764277 3.470900 5.186843 5.365406 6.680063 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492312 13.744757 13.969752 12.973682 11.643776 33 H 9.496696 10.848691 11.411940 10.726924 9.359051 34 H 8.963608 10.245783 10.627416 9.804450 8.458997 35 H 11.203562 12.232510 12.149235 11.015977 9.868417 36 H 6.254935 7.328239 7.317983 6.226432 4.926345 37 H 2.887015 4.220746 5.270110 5.310316 4.321364 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291676 9.443243 9.555971 8.539655 7.252164 43 H 7.685619 8.936951 9.298538 8.492758 7.167826 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830322 4.165823 0.000000 34 H 12.014252 5.238752 3.876451 0.000000 35 H 13.357957 6.163872 7.358642 4.263466 0.000000 36 H 8.635851 6.801135 5.435130 4.512533 5.832778 37 H 6.601872 10.683929 7.201702 6.999927 10.110633 38 H 4.578028 12.488281 9.222544 8.875627 11.479531 39 H 2.673873 14.626082 11.561795 11.056299 13.198230 40 H 2.675617 13.320557 11.359744 10.323200 11.138703 41 H 4.594959 10.902159 8.938090 7.912130 9.009911 42 H 10.879800 4.589836 3.830850 4.538330 6.140698 43 H 10.673403 5.132858 2.757833 4.520977 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610172 2.214329 0.000000 39 H 8.328863 4.661464 2.450466 0.000000 40 H 6.550755 6.335734 4.962030 4.307555 0.000000 41 H 4.118718 4.806711 4.304431 4.960357 2.477848 42 H 2.674339 7.055748 8.462836 10.374495 8.879915 43 H 3.312453 6.014282 7.645654 9.756666 9.027407 41 42 43 41 H 0.000000 42 H 6.516960 0.000000 43 H 6.661062 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149172 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6051713909 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000039 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3340 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1713 222. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 5 cycles NFock= 5 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 -0.000000445 -0.000000047 -0.000000114 2 9 -0.000001388 0.000000996 0.000000607 3 9 0.000000234 -0.000000111 -0.000000055 4 8 -0.000000935 -0.000000059 -0.000000214 5 1 -0.000001010 0.000000209 0.000000006 6 7 -0.000001725 -0.000000599 -0.000000826 7 7 -0.000000915 -0.000000581 -0.000000647 8 7 -0.000000957 -0.000000563 -0.000000644 9 7 0.000000490 -0.000000002 0.000000072 10 7 0.000002666 0.000000194 0.000000625 11 6 -0.000001385 -0.000000609 -0.000000751 12 6 -0.000001438 -0.000000588 -0.000000760 13 6 -0.000000523 -0.000000540 -0.000000553 14 6 -0.000000514 -0.000000109 -0.000000196 15 6 -0.000000539 0.000000176 0.000000067 16 6 -0.000000953 0.000000467 0.000000238 17 6 -0.000000979 0.000000733 0.000000447 18 6 -0.000000581 0.000000736 0.000000526 19 6 -0.000000179 0.000000456 0.000000344 20 6 -0.000000166 0.000000169 0.000000124 21 6 -0.000000035 -0.000000090 -0.000000084 22 6 0.000000032 -0.000000044 -0.000000026 23 6 -0.000000004 -0.000000014 -0.000000013 24 6 0.000000480 0.000000008 0.000000092 25 6 0.000000940 0.000000056 0.000000208 26 6 0.000000943 0.000000046 0.000000210 27 6 0.000001384 0.000000092 0.000000317 28 6 0.000001836 0.000000118 0.000000428 29 6 0.000001841 0.000000123 0.000000429 30 6 0.000001398 0.000000087 0.000000313 31 6 0.000002297 0.000000161 0.000000533 32 1 -0.000001488 -0.000000609 -0.000000773 33 1 -0.000001562 -0.000000597 -0.000000773 34 1 -0.000001281 0.000000476 0.000000181 35 1 -0.000000599 0.000000969 0.000000724 36 1 0.000000306 -0.000000095 -0.000000028 37 1 -0.000000108 0.000000004 -0.000000015 38 1 0.000000603 0.000000015 0.000000118 39 1 0.000001388 0.000000086 0.000000311 40 1 0.000002186 0.000000156 0.000000512 41 1 0.000001393 0.000000087 0.000000316 42 1 -0.000000184 -0.000000621 -0.000000559 43 1 -0.000000526 -0.000000742 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000021 RMS 0.000000005 Search for a local minimum. Step number 111 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 111 DE= -2.44D-10 DEPred=-8.30D-12 R= 2.94D+01 Trust test= 2.94D+01 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00036 0.00354 0.00502 0.00675 0.00970 Eigenvalues --- 0.01146 0.01485 0.01529 0.01702 0.01788 Eigenvalues --- 0.01819 0.01843 0.01897 0.02054 0.02065 Eigenvalues --- 0.02087 0.02125 0.02132 0.02147 0.02171 Eigenvalues --- 0.02175 0.02183 0.02202 0.02223 0.02237 Eigenvalues --- 0.02321 0.02416 0.02428 0.02474 0.02505 Eigenvalues --- 0.02524 0.04146 0.04659 0.04905 0.05415 Eigenvalues --- 0.05501 0.06261 0.06359 0.07086 0.07214 Eigenvalues --- 0.07480 0.08396 0.09353 0.11509 0.12696 Eigenvalues --- 0.14751 0.15646 0.15806 0.15909 0.15990 Eigenvalues --- 0.15998 0.16006 0.16011 0.16047 0.16107 Eigenvalues --- 0.16171 0.16376 0.18674 0.21077 0.22013 Eigenvalues --- 0.22561 0.22993 0.23074 0.23518 0.23803 Eigenvalues --- 0.23933 0.24259 0.24273 0.24731 0.25012 Eigenvalues --- 0.25188 0.25308 0.25524 0.25795 0.26307 Eigenvalues --- 0.27497 0.28542 0.31625 0.33529 0.34351 Eigenvalues --- 0.34456 0.34534 0.35005 0.35219 0.35326 Eigenvalues --- 0.35358 0.35407 0.35443 0.35589 0.35809 Eigenvalues --- 0.35848 0.36031 0.36234 0.36402 0.39224 Eigenvalues --- 0.40014 0.40660 0.41210 0.41838 0.42391 Eigenvalues --- 0.42856 0.43732 0.44852 0.45555 0.45694 Eigenvalues --- 0.46508 0.46552 0.46877 0.47268 0.48585 Eigenvalues --- 0.49291 0.50409 0.51453 0.51980 0.52172 Eigenvalues --- 0.53208 0.53975 0.54301 0.55714 0.57074 Eigenvalues --- 0.59857 0.66363 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.44661313D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74154 0.25846 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 -0.00000 0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 0.00000 0.00000 0.00000 3.18046 R3 2.54885 0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 -0.00000 0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 -0.00000 0.00000 1.82751 R6 2.66092 0.00000 -0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 -0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 -0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 -0.00000 0.00000 2.49614 R11 2.54527 0.00000 -0.00000 0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92998 0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 0.00000 0.00000 -0.00000 0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 0.00000 -0.00000 0.00000 2.65810 R34 2.04423 0.00000 0.00000 0.00000 0.00000 2.04423 R35 2.78023 0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 -0.00000 0.00000 -0.00000 0.00000 2.65045 R38 2.61953 0.00000 -0.00000 0.00000 -0.00000 2.61953 R39 2.04925 0.00000 -0.00000 0.00000 -0.00000 2.04925 R40 2.64870 -0.00000 -0.00000 0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 -0.00000 0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 -0.00000 0.00000 -0.00000 2.70211 R44 2.61743 0.00000 -0.00000 0.00000 -0.00000 2.61743 R45 2.04944 0.00000 -0.00000 0.00000 -0.00000 2.04944 R46 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 0.00000 -0.00000 0.00000 0.00000 1.90748 A3 1.78766 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 -0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 -0.00000 0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 -0.00000 0.00000 -0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 -0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 0.00000 2.15142 A11 2.12130 -0.00000 -0.00000 0.00000 -0.00000 2.12130 A12 1.92544 0.00000 -0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 -0.00000 0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 0.00000 -0.00000 0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 -0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 -0.00000 0.00000 0.00000 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D59 3.13898 0.00000 -0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 -0.00000 0.00000 0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 -0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12300 -0.00000 0.00000 0.00000 0.00000 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01496 -0.00000 0.00000 0.00000 0.00000 0.01496 D75 0.00353 0.00000 -0.00000 -0.00000 -0.00000 0.00353 D76 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D77 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-0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.189739D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190295 5.354456 7.722095 2 9 0 -0.344019 7.429769 1.434623 3 9 0 2.934376 10.161149 4.812042 4 8 0 2.704711 5.928745 5.037167 5 1 0 1.758423 5.737539 4.980425 6 7 0 5.193133 6.072003 1.651741 7 7 0 4.919345 8.139140 2.531002 8 7 0 4.746133 7.191234 3.479995 9 7 0 1.870573 7.727009 8.747129 10 7 0 -0.083985 9.144919 15.957690 11 6 0 5.185165 7.417352 1.457159 12 6 0 4.908823 5.969108 2.937708 13 6 0 4.398260 7.547542 4.833169 14 6 0 2.893246 7.321126 5.129241 15 6 0 2.002714 8.103242 4.109091 16 6 0 1.188287 7.402114 3.213866 17 6 0 0.434958 8.117582 2.294476 18 6 0 0.419840 9.513670 2.277659 19 6 0 1.253680 10.206738 3.140481 20 6 0 2.034999 9.495758 4.012571 21 6 0 2.540035 7.843622 6.467132 22 6 0 2.190752 7.122120 7.591763 23 6 0 1.766281 5.502502 9.344089 24 6 0 1.638436 6.849372 9.728967 25 6 0 1.271643 7.319078 11.074097 26 6 0 1.088821 6.426554 12.139407 27 6 0 0.740141 6.891739 13.397807 28 6 0 0.569734 8.267103 13.607344 29 6 0 0.752349 9.169076 12.548992 30 6 0 1.100433 8.693415 11.295577 31 6 0 0.209340 8.751041 14.903691 32 1 0 5.387074 7.879763 0.500201 33 1 0 4.812965 5.058648 3.511145 34 1 0 1.162589 6.319521 3.176747 35 1 0 -0.287924 10.011821 1.614673 36 1 0 2.549585 8.921495 6.592728 37 1 0 1.620491 4.619410 9.951620 38 1 0 1.220871 5.359262 12.000076 39 1 0 0.600769 6.196378 14.218069 40 1 0 0.620369 10.232796 12.714082 41 1 0 1.242866 9.383002 10.471299 42 1 0 4.653378 8.595546 4.974118 43 1 0 4.975046 6.932542 5.528047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089568 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793434 4.952388 4.244605 0.000000 5 H 2.801788 4.456076 4.580344 0.967078 0.000000 6 N 6.810368 5.705324 5.640089 4.204031 4.794710 7 N 6.492274 5.422938 3.637549 4.008903 4.664632 8 N 5.282185 5.490910 3.725213 2.861130 3.645673 9 N 2.604213 7.646274 4.747802 4.206347 4.261294 10 N 9.346924 14.626306 11.591752 11.720854 11.640664 11 C 7.243908 5.529244 4.883617 4.602723 5.194010 12 C 5.537016 5.655541 4.998478 3.044251 3.761826 13 C 4.246249 5.835512 2.995722 2.351643 3.204143 14 C 3.329388 4.913440 2.857979 1.408100 1.953898 15 C 4.543656 3.621257 2.365822 2.466284 2.532874 16 C 5.051836 2.348283 3.635280 2.791913 2.493310 17 C 6.338385 1.348791 4.094069 4.179132 3.824983 18 C 7.076401 2.374202 3.628390 5.068254 4.832796 19 C 6.738922 3.629622 2.370850 4.899401 4.859414 20 C 5.561930 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815082 2.875023 2.395552 2.693845 22 C 1.772462 6.665589 4.185155 2.866052 2.987148 23 C 1.683024 8.409957 6.603552 4.428534 4.369996 24 C 2.562588 8.547697 6.068235 4.898722 4.878444 25 C 3.992441 9.774563 7.074983 6.358556 6.314353 26 C 4.677103 10.846745 8.428735 7.300735 7.223166 27 C 6.056393 12.024252 9.445585 8.642175 8.556950 28 C 6.763570 12.235653 9.302488 9.136409 9.068373 29 C 6.318065 11.302938 8.099744 8.410646 8.370832 30 C 5.010611 10.045977 6.895928 7.027432 7.003663 31 C 8.187569 13.545027 10.547777 10.561275 10.485802 32 H 8.291703 5.824180 5.460076 5.620107 6.150500 33 H 4.969709 6.043893 5.590792 2.744185 3.456864 34 H 4.758962 2.556856 4.535584 2.447858 1.986700 35 H 8.070516 2.588930 4.541881 6.110715 5.812514 36 H 3.758767 6.099527 2.203554 3.376445 3.655548 37 H 2.415730 9.181321 7.671534 5.200167 5.097255 38 H 4.386448 10.879553 8.812608 7.142002 7.050358 39 H 6.740408 12.877514 10.470839 9.422694 9.321199 40 H 7.154216 11.662470 8.234198 9.044577 9.017314 41 H 4.968393 9.380556 5.957677 6.602929 6.610968 42 H 4.911499 6.233863 2.330740 3.303499 4.068048 43 H 3.880598 6.730216 3.885989 2.530413 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007683 6.935783 6.024832 0.000000 10 N 15.554774 14.363873 13.521827 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014117 15.524620 12 C 1.321034 2.207841 1.346899 6.787529 14.301533 13 C 3.595904 2.433411 1.441892 4.662670 12.099467 14 C 4.352332 3.394859 2.483964 3.781496 11.377409 15 C 4.510352 3.316381 2.958694 4.655149 12.075956 16 C 4.499802 3.863974 3.574012 5.584628 12.925211 17 C 5.218979 4.490672 4.566159 6.621954 13.711606 18 C 5.917869 4.711587 5.055307 6.866646 13.694271 19 C 5.901836 4.252472 4.626636 6.161503 12.930494 20 C 5.222014 3.514954 3.597876 5.056832 12.136683 21 C 5.776293 4.608857 3.770341 2.379110 9.932248 22 C 6.738019 5.838736 4.841630 1.342862 8.902522 23 C 8.440372 7.956873 6.791093 2.305574 7.773700 24 C 8.858993 8.014895 6.987439 1.337213 6.858080 25 C 10.281736 9.325379 8.352175 2.437192 5.387105 26 C 11.267752 10.484623 9.431124 3.716164 4.831590 27 C 12.588534 11.709363 10.700499 4.858432 3.508419 28 C 13.005027 11.900455 11.007407 5.060195 2.592689 29 C 12.168094 10.898841 10.104894 4.217125 3.509881 30 C 10.799332 9.576486 8.753914 2.832251 4.831356 31 C 14.409359 13.252999 12.390170 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445884 33 H 2.151464 3.234414 2.133861 6.572165 13.985501 34 H 4.316503 4.223886 3.700491 5.788905 13.148739 35 H 6.750225 5.609121 6.064394 7.794319 14.370639 36 H 6.286597 4.767122 4.184224 2.555249 9.730783 37 H 9.152147 8.850791 7.633207 3.342231 7.710924 38 H 11.107426 10.538965 9.400818 4.075537 5.629970 39 H 13.379756 12.609993 11.553355 5.821204 3.491284 40 H 12.672718 11.249876 10.561316 4.855790 3.492933 41 H 10.215280 8.838099 8.121272 2.471658 5.649576 42 H 4.206875 2.499571 2.052584 4.768016 11.974276 43 H 3.976662 3.231294 2.076979 4.542182 11.801096 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563796 0.000000 16 C 4.365923 3.996518 3.598224 2.565561 1.398677 17 C 4.874002 5.004514 4.741063 3.835808 2.398103 18 C 5.270303 5.757652 5.120949 4.365376 2.801596 19 C 5.105959 5.599883 4.452516 3.869122 2.433917 20 C 4.557789 4.674554 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492087 1.479092 2.432380 22 C 6.832791 5.511585 3.558639 2.568484 3.623115 23 C 8.806764 7.150875 5.608734 4.726773 5.850210 24 C 9.018020 7.588905 5.663294 4.791093 5.769566 25 C 10.383199 9.014007 6.984061 6.162054 7.047034 26 C 11.483560 9.973612 8.098772 7.293740 8.254239 27 C 12.752003 11.297912 9.336216 8.555081 9.452093 28 C 13.025024 11.745195 9.600079 8.841482 9.607137 29 C 12.072578 10.949559 8.686539 7.940470 8.598333 30 C 10.728832 9.580170 7.345162 6.566663 7.266911 31 C 14.399541 13.153290 10.973188 10.236595 10.961716 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186240 34 H 4.510359 3.770172 3.836839 2.794749 2.180994 35 H 6.058942 6.715663 6.196105 5.450860 3.887393 36 H 5.965131 5.257543 2.898516 2.195695 2.671527 37 H 9.627629 7.863191 6.518319 5.672258 6.813099 38 H 11.450085 9.803031 8.139344 7.338536 8.390968 39 H 13.614267 12.077148 10.213859 9.440725 10.382341 40 H 12.469258 11.495537 9.142857 8.436445 8.971720 41 H 10.032957 9.047039 6.716691 5.959251 6.533976 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550477 4.681609 4.983569 4.278508 3.001580 22 C 4.499923 5.668775 6.090594 5.496079 4.297561 23 C 6.443775 7.635975 8.236310 7.802394 6.666588 24 C 6.553983 7.637302 8.006587 7.404599 6.311719 25 C 7.861111 8.855473 9.105994 8.442818 7.428715 26 C 8.979248 10.010484 10.355283 9.762051 8.738463 27 C 10.206565 11.174963 11.429558 10.791926 9.825489 28 C 10.447736 11.314659 11.399041 10.667014 9.783469 29 C 9.510876 10.313170 10.282489 9.478826 8.638426 30 C 8.184695 9.044019 9.080687 8.295736 7.386430 31 C 11.808045 12.627132 12.650793 11.898857 11.068158 32 H 5.022145 5.272517 5.522900 5.428705 5.117088 33 H 4.326488 5.477619 6.377167 6.269668 5.258942 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946942 4.857252 4.848329 3.905026 2.692914 37 H 7.302572 8.501444 9.180687 8.817278 7.695641 38 H 9.020631 10.120507 10.603119 10.099085 9.031813 39 H 11.085641 12.078518 12.393972 11.799247 10.821049 40 H 9.929219 10.633753 10.463091 9.594561 8.846508 41 H 7.523113 8.313510 8.235908 7.376961 6.508100 42 H 4.065664 5.020359 5.102616 4.185225 2.931017 43 H 4.462675 5.698483 6.162560 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024020 4.730659 3.021031 2.508202 1.401752 27 C 7.223570 5.988948 4.406310 3.777449 2.421722 28 C 7.419167 6.334501 5.220161 4.265430 2.794416 29 C 6.476239 5.552761 4.974256 3.757488 2.422286 30 C 5.109647 4.168454 3.799156 2.478752 1.402557 31 C 8.799493 7.748785 6.624669 5.695299 4.224309 32 H 6.611445 7.815417 9.847633 10.014196 11.360389 33 H 4.654047 5.271182 6.595645 7.207332 8.651518 34 H 3.879030 4.603656 6.250446 6.590808 7.961102 35 H 6.020365 7.086594 9.181372 8.919289 9.958103 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241122 2.944462 38 H 6.206908 4.845778 2.715190 2.748222 2.168154 39 H 8.157891 6.876989 5.059205 4.653514 3.405155 40 H 6.958280 6.195205 5.919937 4.625466 3.406385 41 H 4.481706 3.781773 4.074659 2.669609 2.150343 42 H 2.694569 3.884273 6.082673 5.894708 7.090505 43 H 2.764277 3.470901 5.186846 5.365409 6.680066 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492315 13.744760 13.969753 12.973680 11.643774 33 H 9.496701 10.848696 11.411942 10.726924 9.359050 34 H 8.963603 10.245778 10.627412 9.804449 8.458997 35 H 11.203553 12.232501 12.149229 11.015975 9.868416 36 H 6.254935 7.328240 7.317983 6.226430 4.926343 37 H 2.887015 4.220746 5.270111 5.310317 4.321365 38 H 1.084418 2.129140 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291681 9.443247 9.555973 8.539653 7.252162 43 H 7.685627 8.936958 9.298541 8.492757 7.167825 31 32 33 34 35 31 C 0.000000 32 H 15.330642 0.000000 33 H 12.830325 4.165823 0.000000 34 H 12.014249 5.238753 3.876451 0.000000 35 H 13.357950 6.163872 7.358642 4.263466 0.000000 36 H 8.635850 6.801135 5.435129 4.512532 5.832778 37 H 6.601873 10.683931 7.201704 6.999925 10.110630 38 H 4.578028 12.488287 9.222552 8.875620 11.479519 39 H 2.673873 14.626086 11.561801 11.056292 13.198218 40 H 2.675617 13.320554 11.359742 10.323201 11.138704 41 H 4.594959 10.902155 8.938087 7.912133 9.009914 42 H 10.879801 4.589836 3.830850 4.538331 6.140698 43 H 10.673406 5.132858 2.757833 4.520977 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610174 2.214328 0.000000 39 H 8.328864 4.661464 2.450466 0.000000 40 H 6.550753 6.335735 4.962030 4.307555 0.000000 41 H 4.118716 4.806712 4.304431 4.960357 2.477848 42 H 2.674339 7.055749 8.462844 10.374501 8.879910 43 H 3.312453 6.014284 7.645665 9.756676 9.027403 41 42 43 41 H 0.000000 42 H 6.516953 0.000000 43 H 6.661056 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149171 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6052050388 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000010 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1967. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1967. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3086 2936. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000448 -0.000000043 -0.000000112 2 9 -0.000001391 0.000000991 0.000000600 3 9 0.000000210 -0.000000127 -0.000000071 4 8 -0.000000949 -0.000000070 -0.000000218 5 1 -0.000000993 0.000000217 0.000000006 6 7 -0.000001727 -0.000000620 -0.000000801 7 7 -0.000000913 -0.000000559 -0.000000659 8 7 -0.000000955 -0.000000586 -0.000000659 9 7 0.000000495 -0.000000029 0.000000075 10 7 0.000002661 0.000000203 0.000000650 11 6 -0.000001387 -0.000000586 -0.000000744 12 6 -0.000001439 -0.000000604 -0.000000758 13 6 -0.000000521 -0.000000532 -0.000000537 14 6 -0.000000531 -0.000000124 -0.000000159 15 6 -0.000000529 0.000000191 0.000000068 16 6 -0.000000956 0.000000468 0.000000230 17 6 -0.000000990 0.000000695 0.000000449 18 6 -0.000000608 0.000000689 0.000000493 19 6 -0.000000145 0.000000567 0.000000378 20 6 -0.000000127 0.000000142 0.000000155 21 6 -0.000000041 -0.000000091 -0.000000059 22 6 0.000000041 -0.000000021 -0.000000058 23 6 -0.000000004 -0.000000006 -0.000000018 24 6 0.000000482 0.000000027 0.000000088 25 6 0.000000942 0.000000044 0.000000203 26 6 0.000000950 0.000000045 0.000000215 27 6 0.000001388 0.000000135 0.000000326 28 6 0.000001828 0.000000144 0.000000451 29 6 0.000001825 0.000000094 0.000000465 30 6 0.000001383 0.000000099 0.000000331 31 6 0.000002321 0.000000125 0.000000436 32 1 -0.000001486 -0.000000607 -0.000000777 33 1 -0.000001562 -0.000000586 -0.000000779 34 1 -0.000001281 0.000000474 0.000000181 35 1 -0.000000606 0.000000979 0.000000712 36 1 0.000000307 -0.000000112 -0.000000030 37 1 -0.000000108 0.000000006 -0.000000016 38 1 0.000000613 0.000000017 0.000000119 39 1 0.000001400 0.000000085 0.000000307 40 1 0.000002180 0.000000143 0.000000501 41 1 0.000001384 0.000000087 0.000000309 42 1 -0.000000183 -0.000000623 -0.000000563 43 1 -0.000000529 -0.000000739 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002661 RMS 0.000000754 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 0.000000015 Search for a local minimum. Step number 112 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 112 Trust test= 0.00D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00320 0.00504 0.00670 0.00968 Eigenvalues --- 0.01149 0.01486 0.01528 0.01702 0.01789 Eigenvalues --- 0.01814 0.01836 0.01900 0.02055 0.02065 Eigenvalues --- 0.02088 0.02125 0.02132 0.02152 0.02171 Eigenvalues --- 0.02175 0.02186 0.02202 0.02227 0.02240 Eigenvalues --- 0.02320 0.02415 0.02431 0.02475 0.02505 Eigenvalues --- 0.02524 0.04153 0.04666 0.04904 0.05396 Eigenvalues --- 0.05497 0.06240 0.06392 0.07063 0.07142 Eigenvalues --- 0.07486 0.08396 0.09354 0.11492 0.12675 Eigenvalues --- 0.14711 0.15655 0.15819 0.15909 0.15991 Eigenvalues --- 0.15998 0.16006 0.16012 0.16048 0.16108 Eigenvalues --- 0.16182 0.16374 0.18635 0.21093 0.22012 Eigenvalues --- 0.22561 0.22987 0.23070 0.23520 0.23803 Eigenvalues --- 0.23941 0.24264 0.24281 0.24737 0.25014 Eigenvalues --- 0.25188 0.25309 0.25527 0.25796 0.26324 Eigenvalues --- 0.27490 0.28535 0.31650 0.33531 0.34351 Eigenvalues --- 0.34464 0.34526 0.35005 0.35220 0.35326 Eigenvalues --- 0.35358 0.35406 0.35443 0.35589 0.35811 Eigenvalues --- 0.35850 0.36029 0.36250 0.36411 0.39223 Eigenvalues --- 0.40028 0.40665 0.41195 0.41834 0.42390 Eigenvalues --- 0.42853 0.43768 0.44877 0.45558 0.45697 Eigenvalues --- 0.46509 0.46557 0.46881 0.47259 0.48597 Eigenvalues --- 0.49301 0.50347 0.51447 0.52012 0.52177 Eigenvalues --- 0.53206 0.53986 0.54276 0.55714 0.57071 Eigenvalues --- 0.59868 0.66413 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.05764413D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.49261941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18046 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 -0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 -0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 -0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04423 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 -0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 -0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 -0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 -0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 -0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 -0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A23 1.95679 -0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93388 -0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A26 1.85189 0.00000 0.00000 0.00000 0.00000 1.85190 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 0.00000 0.00000 0.00000 0.00000 2.07354 A31 2.13718 -0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 -0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12882 -0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A37 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 -0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 -0.00000 0.00000 -0.00000 -0.00000 2.07150 A40 2.04603 -0.00000 0.00000 -0.00000 -0.00000 2.04603 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A43 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 A45 2.01183 0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 0.00000 0.00000 0.00000 0.00000 1.96698 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A49 1.95070 0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A51 2.23415 -0.00000 0.00000 -0.00000 -0.00000 2.23415 A52 1.99518 -0.00000 0.00000 0.00000 0.00000 1.99519 A53 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A54 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 A55 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A56 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08057 -0.00000 0.00000 0.00000 0.00000 2.08057 A58 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A59 2.10963 0.00000 0.00000 -0.00000 -0.00000 2.10963 A60 2.06866 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 -0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A73 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08056 -0.00000 0.00000 -0.00000 -0.00000 3.08055 D3 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D4 3.13673 0.00000 0.00000 -0.00001 -0.00001 3.13672 D5 -2.88444 0.00000 0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78185 -0.00000 0.00000 -0.00000 -0.00000 -0.78185 D7 1.29855 0.00000 0.00000 0.00000 0.00000 1.29855 D8 0.00209 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0.00000 0.00000 0.01008 D27 -3.07963 0.00000 0.00000 0.00001 0.00001 -3.07963 D28 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00883 D29 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 1.14124 -0.00000 0.00000 -0.00000 -0.00000 1.14124 D31 -0.97579 -0.00000 0.00000 -0.00000 -0.00000 -0.97580 D32 -3.02513 -0.00000 0.00000 -0.00000 -0.00000 -3.02514 D33 -3.05035 -0.00000 0.00000 -0.00000 -0.00000 -3.05036 D34 1.11580 -0.00000 0.00000 -0.00000 -0.00000 1.11579 D35 -0.93354 -0.00000 0.00000 -0.00000 -0.00000 -0.93355 D36 -0.96168 0.00000 0.00000 -0.00000 -0.00000 -0.96168 D37 -3.07872 -0.00000 0.00000 -0.00000 -0.00000 -3.07872 D38 1.15513 0.00000 0.00000 -0.00000 -0.00000 1.15513 D39 -0.04201 0.00000 0.00000 -0.00000 -0.00000 -0.04201 D40 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D41 2.00260 -0.00000 0.00000 -0.00000 -0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 -0.00000 0.00000 -0.00001 -0.00001 -2.18309 D44 1.01229 -0.00000 0.00000 -0.00000 -0.00000 1.01229 D45 0.11202 0.00000 0.00000 0.00001 0.00001 0.11203 D46 -3.02588 0.00000 0.00000 0.00000 0.00000 -3.02588 D47 -1.93162 0.00000 0.00000 0.00001 0.00001 -1.93160 D48 1.21367 0.00000 0.00000 0.00001 0.00001 1.21368 D49 2.25253 0.00000 0.00000 0.00001 0.00001 2.25254 D50 -0.88537 0.00000 0.00000 0.00001 0.00001 -0.88536 D51 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D52 -0.02702 0.00000 0.00000 0.00000 0.00000 -0.02701 D53 -0.02153 0.00000 0.00000 -0.00000 -0.00000 -0.02153 D54 3.06296 -0.00000 0.00000 -0.00000 -0.00000 3.06296 D55 0.05263 -0.00000 0.00000 -0.00000 -0.00000 0.05263 D56 -3.12650 -0.00000 0.00000 -0.00000 -0.00000 -3.12650 D57 -3.03616 -0.00000 0.00000 -0.00000 -0.00000 -3.03616 D58 0.06789 -0.00000 0.00000 -0.00000 -0.00000 0.06789 D59 3.13898 -0.00000 0.00000 0.00000 0.00000 3.13898 D60 -0.05195 0.00000 0.00000 0.00000 0.00000 -0.05195 D61 0.05231 -0.00000 0.00000 0.00000 0.00000 0.05231 D62 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 -0.00000 0.00000 0.00000 0.00000 -0.03856 D71 0.07740 0.00000 0.00000 -0.00001 -0.00001 0.07740 D72 -3.12300 -0.00000 0.00000 -0.00001 -0.00001 -3.12301 D73 -3.06783 0.00000 0.00000 -0.00000 -0.00000 -3.06783 D74 0.01496 0.00000 0.00000 -0.00001 -0.00001 0.01495 D75 0.00353 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13073 -0.00000 0.00000 0.00001 0.00001 -3.13072 D78 0.00092 0.00000 0.00000 0.00001 0.00001 0.00092 D79 -3.08423 0.00000 0.00000 0.00008 0.00008 -3.08415 D80 0.05767 0.00000 0.00000 0.00008 0.00008 0.05774 D81 0.06787 0.00000 0.00000 0.00008 0.00008 0.06795 D82 -3.07342 0.00000 0.00000 0.00008 0.00008 -3.07334 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 0.00000 0.00000 0.00001 0.00001 0.00763 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 0.00001 0.00001 -3.13427 D87 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13599 -0.00000 0.00000 -0.00001 -0.00001 3.13598 D94 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-6.418680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190259 5.354459 7.722087 2 9 0 -0.343996 7.429805 1.434586 3 9 0 2.934384 10.161152 4.812047 4 8 0 2.704679 5.928750 5.037162 5 1 0 1.758390 5.737553 4.980415 6 7 0 5.193134 6.071976 1.651761 7 7 0 4.919356 8.139118 2.531016 8 7 0 4.746128 7.191216 3.480009 9 7 0 1.870559 7.727013 8.747128 10 7 0 -0.083954 9.144904 15.957706 11 6 0 5.185180 7.417325 1.457176 12 6 0 4.908811 5.969087 2.937726 13 6 0 4.398246 7.547529 4.833179 14 6 0 2.893227 7.321128 5.129239 15 6 0 2.002713 8.103254 4.109081 16 6 0 1.188291 7.402134 3.213846 17 6 0 0.434977 8.117610 2.294448 18 6 0 0.419872 9.513698 2.277633 19 6 0 1.253709 10.206758 3.140466 20 6 0 2.035011 9.495769 4.012564 21 6 0 2.540014 7.843626 6.467129 22 6 0 2.190728 7.122124 7.591759 23 6 0 1.766254 5.502505 9.344084 24 6 0 1.638423 6.849376 9.728965 25 6 0 1.271640 7.319079 11.074099 26 6 0 1.088913 6.426558 12.139429 27 6 0 0.740242 6.891740 13.397832 28 6 0 0.569749 8.267095 13.607353 29 6 0 0.752270 9.169064 12.548981 30 6 0 1.100346 8.693407 11.295563 31 6 0 0.209364 8.751030 14.903704 32 1 0 5.387101 7.879732 0.500219 33 1 0 4.812940 5.058629 3.511164 34 1 0 1.162584 6.319542 3.176725 35 1 0 -0.287878 10.011857 1.614638 36 1 0 2.549570 8.921498 6.592726 37 1 0 1.620455 4.619415 9.951614 38 1 0 1.221037 5.359274 12.000110 39 1 0 0.600944 6.196383 14.218110 40 1 0 0.620224 10.232778 12.714060 41 1 0 1.242708 9.382992 10.471270 42 1 0 4.653373 8.595532 4.974128 43 1 0 4.975021 6.932525 5.528063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089582 0.000000 3 F 5.668011 5.441992 0.000000 4 O 2.793432 4.952388 4.244605 0.000000 5 H 2.801792 4.456080 4.580343 0.967078 0.000000 6 N 6.810356 5.705320 5.640099 4.204029 4.794710 7 N 6.492266 5.422929 3.637559 4.008902 4.664631 8 N 5.282175 5.490905 3.725220 2.861129 3.645673 9 N 2.604214 7.646297 4.747801 4.206347 4.261299 10 N 9.346922 14.626354 11.591758 11.720854 11.640671 11 C 7.243899 5.529236 4.883628 4.602721 5.194009 12 C 5.537003 5.655538 4.998485 3.044250 3.761827 13 C 4.246240 5.835508 2.995724 2.351643 3.204144 14 C 3.329386 4.913440 2.857979 1.408100 1.953898 15 C 4.543661 3.621257 2.365822 2.466284 2.532875 16 C 5.051846 2.348284 3.635280 2.791913 2.493313 17 C 6.338397 1.348791 4.094069 4.179131 3.824985 18 C 7.076412 2.374202 3.628390 5.068254 4.832797 19 C 6.738930 3.629622 2.370850 4.899400 4.859415 20 C 5.561934 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815088 2.875022 2.395552 2.693845 22 C 1.772463 6.665604 4.185154 2.866051 2.987151 23 C 1.683024 8.409982 6.603550 4.428532 4.370002 24 C 2.562588 8.547726 6.068234 4.898721 4.878450 25 C 3.992440 9.774598 7.074984 6.358555 6.314360 26 C 4.677100 10.846815 8.428729 7.300733 7.223186 27 C 6.056390 12.024323 9.445582 8.642174 8.556967 28 C 6.763568 12.235696 9.302492 9.136408 9.068380 29 C 6.318064 11.302947 8.099754 8.410646 8.370827 30 C 5.010610 10.045979 6.895938 7.027432 7.003656 31 C 8.187567 13.545072 10.547783 10.561274 10.485809 32 H 8.291694 5.824170 5.460088 5.620105 6.150499 33 H 4.969693 6.043893 5.590797 2.744184 3.456865 34 H 4.758972 2.556856 4.535584 2.447857 1.986704 35 H 8.070530 2.588930 4.541881 6.110715 5.812516 36 H 3.758767 6.099532 2.203552 3.376445 3.655547 37 H 2.415731 9.181347 7.671532 5.200167 5.097262 38 H 4.386444 10.879647 8.812595 7.141998 7.050388 39 H 6.740405 12.877606 10.470834 9.422692 9.321224 40 H 7.154215 11.662458 8.234214 9.044577 9.017303 41 H 4.968393 9.380524 5.957693 6.602929 6.610949 42 H 4.911493 6.233857 2.330743 3.303499 4.068048 43 H 3.880584 6.730214 3.885989 2.530415 3.474852 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007677 6.935780 6.024825 0.000000 10 N 15.554762 14.363869 13.521817 7.604142 0.000000 11 C 1.359372 1.320901 2.082244 8.014113 15.524615 12 C 1.321034 2.207841 1.346899 6.787520 14.301518 13 C 3.595904 2.433411 1.441892 4.662661 12.099456 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510355 3.316381 2.958694 4.655158 12.075973 16 C 4.499800 3.863968 3.574008 5.584644 12.925240 17 C 5.218977 4.490666 4.566156 6.621974 13.711646 18 C 5.917871 4.711584 5.055306 6.866666 13.694315 19 C 5.901842 4.252474 4.626637 6.161518 12.930527 20 C 5.222020 3.514958 3.597879 5.056841 12.136703 21 C 5.776292 4.608858 3.770340 2.379110 9.932250 22 C 6.738013 5.838733 4.841624 1.342862 8.902522 23 C 8.440357 7.956863 6.791080 2.305574 7.773696 24 C 8.858981 8.014888 6.987427 1.337213 6.858080 25 C 10.281723 9.325372 8.352163 2.437193 5.387104 26 C 11.267721 10.484596 9.431091 3.716162 4.831590 27 C 12.588505 11.709340 10.700469 4.858431 3.508419 28 C 13.005015 11.900450 11.007396 5.060196 2.592689 29 C 12.168099 10.898854 10.104902 4.217128 3.509881 30 C 10.799340 9.576501 8.753925 2.832255 4.831355 31 C 14.409347 13.252995 12.390160 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572154 13.985480 34 H 4.316496 4.223877 3.700484 5.788920 13.148765 35 H 6.750225 5.609116 6.064391 7.794343 14.370693 36 H 6.286600 4.767126 4.184226 2.555249 9.730787 37 H 9.152132 8.850781 7.633195 3.342231 7.710916 38 H 11.107377 10.538920 9.400766 4.075532 5.629970 39 H 13.379716 12.609959 11.553314 5.821202 3.491284 40 H 12.672736 11.249904 10.561340 4.855795 3.492933 41 H 10.215304 8.838133 8.121303 2.471665 5.649576 42 H 4.206875 2.499572 2.052584 4.768009 11.974267 43 H 3.976661 3.231293 2.076978 4.542166 11.801073 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198951 3.791062 2.563538 1.563796 0.000000 16 C 4.365918 3.996516 3.598221 2.565561 1.398677 17 C 4.873997 5.004513 4.741060 3.835807 2.398103 18 C 5.270302 5.757653 5.120947 4.365376 2.801596 19 C 5.105963 5.599887 4.452515 3.869121 2.433917 20 C 4.557795 4.674558 3.170793 2.590862 1.396230 21 C 5.681396 4.645619 2.492085 1.479092 2.432383 22 C 6.832787 5.511578 3.558632 2.568484 3.623121 23 C 8.806753 7.150859 5.608722 4.726772 5.850218 24 C 9.018012 7.588891 5.663282 4.791092 5.769576 25 C 10.383191 9.013992 6.984049 6.162054 7.047047 26 C 11.483533 9.973577 8.098737 7.293735 8.254261 27 C 12.751979 11.297879 9.336184 8.555078 9.452116 28 C 13.025018 11.745179 9.600067 8.841483 9.607153 29 C 12.072589 10.949563 8.686548 7.940475 8.598341 30 C 10.728845 9.580176 7.345174 6.566668 7.266916 31 C 14.399535 13.153275 10.973177 10.236596 10.961733 32 H 1.081832 3.133811 4.456764 5.287653 4.952569 33 H 3.149742 1.080257 2.848565 3.379699 4.186242 34 H 4.510350 3.770167 3.836836 2.794748 2.180994 35 H 6.058940 6.715663 6.196102 5.450860 3.887393 36 H 5.965135 5.257545 2.898516 2.195695 2.671529 37 H 9.627618 7.863175 6.518309 5.672257 6.813108 38 H 11.450041 9.802977 8.139288 7.338525 8.390994 39 H 13.614233 12.077104 10.213815 9.440719 10.382368 40 H 12.469283 11.495554 9.142882 8.436454 8.971723 41 H 10.032986 9.047063 6.716726 5.959261 6.533971 42 H 3.746991 3.333226 1.087780 2.178595 2.831368 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550482 4.681614 4.983575 4.278511 3.001582 22 C 4.499934 5.668788 6.090606 5.496088 4.297566 23 C 6.443791 7.635996 8.236330 7.802408 6.666595 24 C 6.554002 7.637326 8.006611 7.404616 6.311729 25 C 7.861134 8.855503 9.106024 8.442840 7.428728 26 C 8.979290 10.010541 10.355340 9.762090 8.738483 27 C 10.206607 11.175020 11.429616 10.791967 9.825511 28 C 10.447762 11.314695 11.399080 10.667043 9.783487 29 C 9.510884 10.313180 10.282502 9.478840 8.638437 30 C 8.184698 9.044022 9.080693 8.295744 7.386438 31 C 11.808073 12.627171 12.650835 11.898889 11.068177 32 H 5.022139 5.272512 5.522899 5.428710 5.117094 33 H 4.326488 5.477621 6.377169 6.269672 5.258946 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946945 4.857256 4.848334 3.905029 2.692916 37 H 7.302589 8.501465 9.180707 8.817292 7.695648 38 H 9.020686 10.120582 10.603191 10.099132 9.031835 39 H 11.085695 12.078591 12.394045 11.799297 10.821075 40 H 9.929215 10.633746 10.463088 9.594565 8.846516 41 H 7.523095 8.313485 8.235886 7.376951 6.508099 42 H 4.065659 5.020355 5.102611 4.185222 2.931016 43 H 4.462674 5.698481 6.162558 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730657 3.021030 2.508201 1.401752 27 C 7.223567 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974253 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624666 5.695298 4.224309 32 H 6.611447 7.815415 9.847624 10.014189 11.360383 33 H 4.654045 5.271173 6.595626 7.207315 8.651499 34 H 3.879034 4.603666 6.250463 6.590827 7.961124 35 H 6.020371 7.086609 9.181397 8.919318 9.958140 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835573 3.486787 1.081757 2.241121 2.944458 38 H 6.206898 4.845771 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958290 6.195210 5.919933 4.625466 3.406385 41 H 4.481718 3.781779 4.074656 2.669610 2.150343 42 H 2.694569 3.884268 6.082662 5.894697 7.090493 43 H 2.764273 3.470889 5.186825 5.365387 6.680043 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429893 2.452390 3.716967 32 H 12.492292 13.744740 13.969749 12.973693 11.643788 33 H 9.496661 10.848658 11.411922 10.726923 9.359052 34 H 8.963646 10.245820 10.627437 9.804455 8.458998 35 H 11.203622 12.232573 12.149277 11.015992 9.868424 36 H 6.254931 7.328237 7.317987 6.226440 4.926353 37 H 2.887013 4.220742 5.270103 5.310309 4.321358 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291644 9.443214 9.555963 8.539669 7.252181 43 H 7.685571 8.936906 9.298517 8.492763 7.167836 31 32 33 34 35 31 C 0.000000 32 H 15.330639 0.000000 33 H 12.830304 4.165823 0.000000 34 H 12.014275 5.238743 3.876449 0.000000 35 H 13.358002 6.163869 7.358643 4.263467 0.000000 36 H 8.635854 6.801140 5.435129 4.512535 5.832783 37 H 6.601865 10.683921 7.201685 6.999943 10.110655 38 H 4.578028 12.488246 9.222492 8.875678 11.479607 39 H 2.673873 14.626056 11.561751 11.056346 13.198309 40 H 2.675617 13.320581 11.359753 10.323194 11.138700 41 H 4.594959 10.902186 8.938107 7.912113 9.009889 42 H 10.879792 4.589836 3.830850 4.538326 6.140694 43 H 10.673382 5.132858 2.757832 4.520975 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610162 2.214332 0.000000 39 H 8.328858 4.661461 2.450467 0.000000 40 H 6.550768 6.335726 4.962030 4.307555 0.000000 41 H 4.118734 4.806704 4.304431 4.960358 2.477848 42 H 2.674341 7.055740 8.462784 10.374454 8.879945 43 H 3.312451 6.014266 7.645581 9.756606 9.027430 41 42 43 41 H 0.000000 42 H 6.517001 0.000000 43 H 6.661099 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6048965367 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000076 0.000043 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2301 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2848 1373. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000445 -0.000000057 -0.000000130 2 9 -0.000001380 0.000001008 0.000000614 3 9 0.000000234 -0.000000113 -0.000000049 4 8 -0.000000921 -0.000000056 -0.000000220 5 1 -0.000001029 0.000000207 0.000000024 6 7 -0.000001762 -0.000000592 -0.000000860 7 7 -0.000000879 -0.000000592 -0.000000635 8 7 -0.000001014 -0.000000554 -0.000000656 9 7 0.000000492 0.000000022 0.000000019 10 7 0.000002675 0.000000194 0.000000625 11 6 -0.000001390 -0.000000610 -0.000000753 12 6 -0.000001373 -0.000000568 -0.000000738 13 6 -0.000000550 -0.000000579 -0.000000553 14 6 -0.000000475 -0.000000067 -0.000000244 15 6 -0.000000536 0.000000138 0.000000101 16 6 -0.000000961 0.000000478 0.000000231 17 6 -0.000000969 0.000000764 0.000000440 18 6 -0.000000546 0.000000785 0.000000574 19 6 -0.000000205 0.000000321 0.000000327 20 6 -0.000000182 0.000000242 0.000000070 21 6 -0.000000034 -0.000000065 -0.000000146 22 6 0.000000001 -0.000000064 0.000000063 23 6 0.000000026 -0.000000003 -0.000000035 24 6 0.000000470 -0.000000037 0.000000148 25 6 0.000000941 0.000000067 0.000000185 26 6 0.000000934 0.000000044 0.000000220 27 6 0.000001370 0.000000106 0.000000320 28 6 0.000001841 0.000000116 0.000000453 29 6 0.000001850 0.000000111 0.000000444 30 6 0.000001408 0.000000091 0.000000306 31 6 0.000002285 0.000000155 0.000000525 32 1 -0.000001492 -0.000000611 -0.000000775 33 1 -0.000001565 -0.000000602 -0.000000771 34 1 -0.000001285 0.000000474 0.000000185 35 1 -0.000000599 0.000000960 0.000000737 36 1 0.000000303 -0.000000078 -0.000000020 37 1 -0.000000128 -0.000000006 -0.000000015 38 1 0.000000599 0.000000005 0.000000125 39 1 0.000001384 0.000000083 0.000000303 40 1 0.000002200 0.000000159 0.000000512 41 1 0.000001403 0.000000089 0.000000318 42 1 -0.000000184 -0.000000619 -0.000000557 43 1 -0.000000512 -0.000000746 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002675 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000022 Search for a local minimum. Step number 113 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 113 DE= -5.28D-11 DEPred=-6.42D-12 R= 8.22D+00 Trust test= 8.22D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00034 0.00363 0.00502 0.00684 0.00971 Eigenvalues --- 0.01150 0.01485 0.01529 0.01702 0.01788 Eigenvalues --- 0.01821 0.01845 0.01898 0.02055 0.02065 Eigenvalues --- 0.02092 0.02125 0.02132 0.02147 0.02171 Eigenvalues --- 0.02175 0.02184 0.02202 0.02223 0.02237 Eigenvalues --- 0.02323 0.02417 0.02432 0.02474 0.02506 Eigenvalues --- 0.02526 0.04148 0.04664 0.04914 0.05409 Eigenvalues --- 0.05504 0.06249 0.06374 0.07106 0.07211 Eigenvalues --- 0.07483 0.08396 0.09360 0.11525 0.12690 Eigenvalues --- 0.14762 0.15651 0.15826 0.15911 0.15991 Eigenvalues --- 0.15998 0.16006 0.16011 0.16047 0.16109 Eigenvalues --- 0.16176 0.16383 0.18671 0.21120 0.22012 Eigenvalues --- 0.22563 0.22989 0.23077 0.23515 0.23802 Eigenvalues --- 0.23944 0.24268 0.24286 0.24737 0.25013 Eigenvalues --- 0.25190 0.25310 0.25528 0.25795 0.26319 Eigenvalues --- 0.27502 0.28535 0.31661 0.33544 0.34348 Eigenvalues --- 0.34477 0.34513 0.35005 0.35222 0.35326 Eigenvalues --- 0.35359 0.35407 0.35443 0.35588 0.35807 Eigenvalues --- 0.35847 0.36035 0.36245 0.36403 0.39225 Eigenvalues --- 0.40028 0.40646 0.41188 0.41832 0.42391 Eigenvalues --- 0.42859 0.43750 0.44868 0.45556 0.45700 Eigenvalues --- 0.46503 0.46550 0.46879 0.47249 0.48595 Eigenvalues --- 0.49301 0.50404 0.51452 0.52009 0.52180 Eigenvalues --- 0.53220 0.53977 0.54314 0.55704 0.57064 Eigenvalues --- 0.59869 0.66439 1.26452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.05759481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35201 0.64799 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 -0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 0.00000 0.00000 -0.00000 0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 -0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 -0.00000 0.00000 -0.00000 1.82751 R6 2.66092 0.00000 -0.00000 0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 -0.00000 0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 0.00000 2.95515 R22 2.79508 0.00000 -0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 -0.00000 0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 -0.00000 0.00000 2.05074 R33 2.65810 0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R35 2.78023 0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 0.00000 -0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 -0.00000 0.00000 -0.00000 2.04925 R40 2.64870 -0.00000 -0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 0.00000 -0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 A1 1.55400 0.00000 0.00000 -0.00000 0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 0.00000 -0.00000 0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 -0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 -0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 -0.00000 0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 0.00000 -0.00000 0.00000 -0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 0.00000 -0.00000 0.00000 1.83577 A22 1.95590 -0.00000 -0.00000 -0.00000 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0.00000 -3.12981 D41 2.00260 -0.00000 0.00000 0.00000 0.00000 2.00260 D42 -1.08520 -0.00000 0.00000 0.00000 0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 0.00000 0.00000 -2.18309 D44 1.01229 0.00000 0.00000 0.00000 0.00000 1.01229 D45 0.11203 -0.00000 -0.00001 -0.00000 -0.00001 0.11202 D46 -3.02588 -0.00000 -0.00000 -0.00000 -0.00000 -3.02588 D47 -1.93160 -0.00000 -0.00001 -0.00000 -0.00001 -1.93161 D48 1.21368 -0.00000 -0.00000 -0.00000 -0.00000 1.21367 D49 2.25254 -0.00000 -0.00001 -0.00000 -0.00001 2.25253 D50 -0.88536 -0.00000 -0.00000 -0.00000 -0.00000 -0.88537 D51 -3.11150 -0.00000 -0.00000 -0.00000 -0.00000 -3.11150 D52 -0.02701 -0.00000 -0.00000 0.00000 -0.00000 -0.02702 D53 -0.02153 -0.00000 0.00000 -0.00000 0.00000 -0.02153 D54 3.06296 0.00000 0.00000 -0.00000 0.00000 3.06296 D55 0.05263 0.00000 0.00000 0.00000 0.00000 0.05263 D56 -3.12650 0.00000 0.00000 0.00000 0.00000 -3.12650 D57 -3.03616 -0.00000 0.00000 0.00000 0.00000 -3.03616 D58 0.06789 0.00000 0.00000 0.00000 0.00000 0.06789 D59 3.13898 0.00000 -0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 -0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 -0.00000 0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00000 0.00000 0.07740 D72 -3.12301 0.00000 0.00001 0.00000 0.00001 -3.12300 D73 -3.06783 -0.00000 0.00000 -0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 0.00000 -0.00000 0.00354 D76 3.13518 -0.00000 0.00000 -0.00000 0.00000 3.13518 D77 -3.13072 0.00000 -0.00001 0.00000 -0.00001 -3.13073 D78 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D79 -3.08415 -0.00000 -0.00005 0.00000 -0.00005 -3.08420 D80 0.05774 -0.00000 -0.00005 -0.00000 -0.00005 0.05769 D81 0.06795 -0.00000 -0.00005 0.00000 -0.00005 0.06790 D82 -3.07334 -0.00000 -0.00005 0.00000 -0.00005 -3.07339 D83 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13888 D84 0.00763 -0.00000 -0.00000 0.00000 -0.00000 0.00762 D85 0.00241 0.00000 -0.00000 0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 -0.00001 0.00000 -0.00001 -3.13427 D87 3.13911 0.00000 -0.00000 0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D89 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 -0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 -0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D93 3.13598 -0.00000 0.00000 -0.00000 0.00000 3.13599 D94 -0.00409 0.00000 0.00000 -0.00000 0.00000 -0.00409 D95 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 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=-1.321726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190282 5.354457 7.722092 2 9 0 -0.344011 7.429781 1.434611 3 9 0 2.934379 10.161150 4.812043 4 8 0 2.704700 5.928747 5.037165 5 1 0 1.758412 5.737543 4.980422 6 7 0 5.193133 6.071994 1.651747 7 7 0 4.919348 8.139133 2.531007 8 7 0 4.746131 7.191228 3.479999 9 7 0 1.870569 7.727010 8.747129 10 7 0 -0.083975 9.144914 15.957695 11 6 0 5.185170 7.417344 1.457165 12 6 0 4.908819 5.969101 2.937713 13 6 0 4.398256 7.547537 4.833173 14 6 0 2.893240 7.321126 5.129241 15 6 0 2.002714 8.103246 4.109088 16 6 0 1.188289 7.402121 3.213860 17 6 0 0.434964 8.117592 2.294467 18 6 0 0.419851 9.513680 2.277651 19 6 0 1.253691 10.206745 3.140476 20 6 0 2.035004 9.495761 4.012568 21 6 0 2.540028 7.843623 6.467131 22 6 0 2.190744 7.122121 7.591761 23 6 0 1.766271 5.502503 9.344087 24 6 0 1.638432 6.849373 9.728966 25 6 0 1.271642 7.319079 11.074098 26 6 0 1.088853 6.426556 12.139415 27 6 0 0.740176 6.891740 13.397816 28 6 0 0.569739 8.267100 13.607347 29 6 0 0.752321 9.169072 12.548988 30 6 0 1.100402 8.693412 11.295572 31 6 0 0.209348 8.751038 14.903695 32 1 0 5.387083 7.879754 0.500207 33 1 0 4.812957 5.058641 3.511150 34 1 0 1.162587 6.319528 3.176740 35 1 0 -0.287908 10.011834 1.614662 36 1 0 2.549581 8.921496 6.592727 37 1 0 1.620478 4.619412 9.951618 38 1 0 1.220929 5.359267 12.000088 39 1 0 0.600830 6.196380 14.218083 40 1 0 0.620318 10.232790 12.714074 41 1 0 1.242811 9.382998 10.471289 42 1 0 4.653377 8.595541 4.974122 43 1 0 4.975038 6.932535 5.528052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089572 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801789 4.456077 4.580343 0.967078 0.000000 6 N 6.810365 5.705322 5.640092 4.204031 4.794710 7 N 6.492272 5.422935 3.637551 4.008903 4.664632 8 N 5.282182 5.490908 3.725215 2.861130 3.645674 9 N 2.604213 7.646282 4.747802 4.206347 4.261295 10 N 9.346923 14.626322 11.591754 11.720854 11.640666 11 C 7.243906 5.529241 4.883619 4.602722 5.194010 12 C 5.537013 5.655539 4.998480 3.044251 3.761827 13 C 4.246246 5.835511 2.995722 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543657 3.621257 2.365822 2.466284 2.532875 16 C 5.051839 2.348283 3.635280 2.791913 2.493311 17 C 6.338389 1.348791 4.094069 4.179131 3.824983 18 C 7.076404 2.374202 3.628390 5.068254 4.832796 19 C 6.738925 3.629622 2.370850 4.899401 4.859414 20 C 5.561931 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815084 2.875023 2.395552 2.693845 22 C 1.772462 6.665594 4.185155 2.866052 2.987149 23 C 1.683024 8.409965 6.603551 4.428534 4.369998 24 C 2.562588 8.547706 6.068235 4.898722 4.878446 25 C 3.992441 9.774574 7.074983 6.358556 6.314355 26 C 4.677102 10.846769 8.428733 7.300735 7.223173 27 C 6.056392 12.024276 9.445584 8.642175 8.556956 28 C 6.763570 12.235667 9.302489 9.136409 9.068375 29 C 6.318065 11.302940 8.099747 8.410646 8.370830 30 C 5.010611 10.045977 6.895932 7.027432 7.003660 31 C 8.187568 13.545041 10.547779 10.561274 10.485804 32 H 8.291700 5.824176 5.460079 5.620107 6.150500 33 H 4.969704 6.043893 5.590793 2.744185 3.456865 34 H 4.758965 2.556856 4.535584 2.447857 1.986701 35 H 8.070520 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099529 2.203553 3.376445 3.655548 37 H 2.415730 9.181329 7.671533 5.200167 5.097257 38 H 4.386447 10.879585 8.812603 7.142001 7.050368 39 H 6.740407 12.877545 10.470837 9.422693 9.321207 40 H 7.154216 11.662465 8.234203 9.044577 9.017310 41 H 4.968393 9.380544 5.957682 6.602929 6.610961 42 H 4.911497 6.233861 2.330741 3.303499 4.068048 43 H 3.880594 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007681 6.935782 6.024830 0.000000 10 N 15.554770 14.363871 13.521824 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014116 15.524618 12 C 1.321034 2.207841 1.346899 6.787526 14.301528 13 C 3.595904 2.433411 1.441892 4.662667 12.099463 14 C 4.352333 3.394859 2.483964 3.781496 11.377409 15 C 4.510353 3.316381 2.958694 4.655152 12.075961 16 C 4.499801 3.863972 3.574010 5.584633 12.925221 17 C 5.218978 4.490670 4.566158 6.621960 13.711619 18 C 5.917869 4.711586 5.055306 6.866652 13.694285 19 C 5.901837 4.252472 4.626636 6.161507 12.930504 20 C 5.222015 3.514955 3.597877 5.056835 12.136689 21 C 5.776293 4.608857 3.770340 2.379110 9.932249 22 C 6.738017 5.838735 4.841628 1.342862 8.902522 23 C 8.440367 7.956870 6.791089 2.305574 7.773698 24 C 8.858989 8.014893 6.987435 1.337213 6.858080 25 C 10.281732 9.325377 8.352171 2.437192 5.387105 26 C 11.267742 10.484613 9.431113 3.716163 4.831590 27 C 12.588524 11.709355 10.700489 4.858431 3.508419 28 C 13.005023 11.900453 11.007403 5.060195 2.592689 29 C 12.168096 10.898845 10.104897 4.217126 3.509881 30 C 10.799335 9.576491 8.753918 2.832252 4.831356 31 C 14.409355 13.252997 12.390167 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572162 13.985494 34 H 4.316501 4.223883 3.700489 5.788910 13.148747 35 H 6.750224 5.609119 6.064392 7.794327 14.370656 36 H 6.286598 4.767123 4.184225 2.555249 9.730784 37 H 9.152143 8.850788 7.633203 3.342231 7.710921 38 H 11.107410 10.538950 9.400800 4.075535 5.629970 39 H 13.379743 12.609982 11.553341 5.821203 3.491284 40 H 12.672724 11.249885 10.561325 4.855792 3.492933 41 H 10.215288 8.838111 8.121283 2.471660 5.649576 42 H 4.206875 2.499571 2.052584 4.768013 11.974273 43 H 3.976661 3.231294 2.076979 4.542177 11.801089 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563796 0.000000 16 C 4.365921 3.996517 3.598223 2.565561 1.398677 17 C 4.874000 5.004513 4.741062 3.835808 2.398103 18 C 5.270302 5.757651 5.120948 4.365376 2.801596 19 C 5.105959 5.599884 4.452516 3.869122 2.433917 20 C 4.557790 4.674555 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492086 1.479092 2.432381 22 C 6.832790 5.511583 3.558637 2.568484 3.623117 23 C 8.806760 7.150870 5.608730 4.726773 5.850212 24 C 9.018017 7.588901 5.663290 4.791093 5.769569 25 C 10.383196 9.014003 6.984057 6.162054 7.047038 26 C 11.483551 9.973601 8.098760 7.293738 8.254246 27 C 12.751995 11.297902 9.336205 8.555080 9.452101 28 C 13.025022 11.745190 9.600075 8.841482 9.607142 29 C 12.072582 10.949561 8.686542 7.940471 8.598336 30 C 10.728837 9.580173 7.345167 6.566664 7.266913 31 C 14.399539 13.153285 10.973184 10.236595 10.961721 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510356 3.770170 3.836838 2.794748 2.180994 35 H 6.058941 6.715663 6.196104 5.450860 3.887393 36 H 5.965132 5.257544 2.898516 2.195695 2.671527 37 H 9.627626 7.863186 6.518316 5.672257 6.813102 38 H 11.450071 9.803013 8.139325 7.338533 8.390977 39 H 13.614256 12.077134 10.213844 9.440723 10.382350 40 H 12.469267 11.495543 9.142866 8.436448 8.971720 41 H 10.032967 9.047047 6.716703 5.959254 6.533974 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550478 4.681611 4.983571 4.278509 3.001581 22 C 4.499926 5.668779 6.090598 5.496082 4.297563 23 C 6.443780 7.635982 8.236316 7.802398 6.666590 24 C 6.553989 7.637309 8.006595 7.404605 6.311723 25 C 7.861119 8.855483 9.106003 8.442825 7.428719 26 C 8.979262 10.010503 10.355302 9.762064 8.738470 27 C 10.206579 11.174982 11.429577 10.791940 9.825496 28 C 10.447744 11.314670 11.399054 10.667023 9.783475 29 C 9.510878 10.313173 10.282492 9.478831 8.638429 30 C 8.184695 9.044019 9.080688 8.295738 7.386433 31 C 11.808054 12.627145 12.650807 11.898868 11.068165 32 H 5.022143 5.272515 5.522899 5.428705 5.117089 33 H 4.326488 5.477619 6.377167 6.269668 5.258943 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946943 4.857253 4.848331 3.905027 2.692915 37 H 7.302577 8.501451 9.180693 8.817282 7.695643 38 H 9.020650 10.120533 10.603143 10.099101 9.031820 39 H 11.085659 12.078542 12.393996 11.799264 10.821058 40 H 9.929217 10.633750 10.463089 9.594562 8.846511 41 H 7.523106 8.313500 8.235899 7.376957 6.508099 42 H 4.065662 5.020358 5.102615 4.185224 2.931017 43 H 4.462675 5.698482 6.162559 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024018 4.730658 3.021031 2.508202 1.401752 27 C 7.223569 5.988947 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220160 4.265430 2.794416 29 C 6.476241 5.552762 4.974255 3.757488 2.422286 30 C 5.109649 4.168455 3.799155 2.478752 1.402557 31 C 8.799493 7.748785 6.624668 5.695298 4.224309 32 H 6.611445 7.815416 9.847630 10.014193 11.360387 33 H 4.654047 5.271180 6.595639 7.207327 8.651512 34 H 3.879031 4.603659 6.250451 6.590814 7.961109 35 H 6.020367 7.086599 9.181380 8.919298 9.958115 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241121 2.944461 38 H 6.206905 4.845776 2.715190 2.748221 2.168154 39 H 8.157889 6.876988 5.059205 4.653514 3.405155 40 H 6.958283 6.195207 5.919936 4.625466 3.406385 41 H 4.481710 3.781775 4.074658 2.669610 2.150343 42 H 2.694569 3.884271 6.082669 5.894705 7.090501 43 H 2.764276 3.470898 5.186839 5.365402 6.680059 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429893 2.452390 3.716967 32 H 12.492307 13.744753 13.969752 12.973684 11.643779 33 H 9.496688 10.848684 11.411936 10.726925 9.359052 34 H 8.963617 10.245792 10.627420 9.804450 8.458997 35 H 11.203576 12.232525 12.149245 11.015980 9.868418 36 H 6.254934 7.328239 7.317984 6.226434 4.926347 37 H 2.887014 4.220745 5.270108 5.310314 4.321362 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159131 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291668 9.443236 9.555969 8.539659 7.252168 43 H 7.685608 8.936940 9.298534 8.492760 7.167829 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830319 4.165823 0.000000 34 H 12.014257 5.238750 3.876450 0.000000 35 H 13.357967 6.163870 7.358642 4.263466 0.000000 36 H 8.635851 6.801136 5.435130 4.512533 5.832779 37 H 6.601870 10.683928 7.201699 6.999930 10.110637 38 H 4.578028 12.488273 9.222532 8.875639 11.479549 39 H 2.673873 14.626076 11.561785 11.056310 13.198249 40 H 2.675617 13.320563 11.359747 10.323198 11.138701 41 H 4.594959 10.902166 8.938095 7.912125 9.009904 42 H 10.879798 4.589836 3.830850 4.538329 6.140697 43 H 10.673398 5.132858 2.757833 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610170 2.214330 0.000000 39 H 8.328862 4.661463 2.450466 0.000000 40 H 6.550758 6.335732 4.962030 4.307554 0.000000 41 H 4.118722 4.806709 4.304431 4.960357 2.477848 42 H 2.674339 7.055746 8.462823 10.374485 8.879922 43 H 3.312452 6.014278 7.645637 9.756652 9.027413 41 42 43 41 H 0.000000 42 H 6.516970 0.000000 43 H 6.661072 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149174 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6051299092 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000050 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3472 1165. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000444 -0.000000054 -0.000000119 2 9 -0.000001383 0.000001002 0.000000614 3 9 0.000000236 -0.000000110 -0.000000053 4 8 -0.000000927 -0.000000060 -0.000000214 5 1 -0.000001017 0.000000211 0.000000007 6 7 -0.000001722 -0.000000606 -0.000000829 7 7 -0.000000917 -0.000000589 -0.000000638 8 7 -0.000000956 -0.000000565 -0.000000650 9 7 0.000000490 0.000000005 0.000000084 10 7 0.000002672 0.000000188 0.000000615 11 6 -0.000001385 -0.000000599 -0.000000754 12 6 -0.000001444 -0.000000580 -0.000000748 13 6 -0.000000520 -0.000000548 -0.000000563 14 6 -0.000000500 -0.000000112 -0.000000209 15 6 -0.000000546 0.000000182 0.000000057 16 6 -0.000000965 0.000000468 0.000000227 17 6 -0.000000975 0.000000751 0.000000452 18 6 -0.000000564 0.000000755 0.000000542 19 6 -0.000000187 0.000000379 0.000000337 20 6 -0.000000181 0.000000207 0.000000113 21 6 -0.000000030 -0.000000089 -0.000000091 22 6 0.000000027 -0.000000053 -0.000000010 23 6 -0.000000005 -0.000000006 -0.000000000 24 6 0.000000472 -0.000000002 0.000000090 25 6 0.000000947 0.000000049 0.000000206 26 6 0.000000952 0.000000047 0.000000201 27 6 0.000001400 0.000000049 0.000000304 28 6 0.000001843 0.000000112 0.000000409 29 6 0.000001839 0.000000145 0.000000393 30 6 0.000001393 0.000000083 0.000000301 31 6 0.000002272 0.000000193 0.000000613 32 1 -0.000001487 -0.000000608 -0.000000776 33 1 -0.000001562 -0.000000598 -0.000000774 34 1 -0.000001280 0.000000475 0.000000183 35 1 -0.000000594 0.000000966 0.000000728 36 1 0.000000305 -0.000000082 -0.000000027 37 1 -0.000000110 0.000000005 -0.000000015 38 1 0.000000607 0.000000018 0.000000120 39 1 0.000001390 0.000000083 0.000000319 40 1 0.000002183 0.000000162 0.000000515 41 1 0.000001389 0.000000086 0.000000319 42 1 -0.000000185 -0.000000618 -0.000000558 43 1 -0.000000529 -0.000000740 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002672 RMS 0.000000754 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 0.000000009 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 22 23 114 DE= -7.19D-11 DEPred=-1.32D-11 R= 5.44D+00 Trust test= 5.44D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.00308 0.00504 0.00679 0.00969 Eigenvalues --- 0.01150 0.01486 0.01529 0.01702 0.01789 Eigenvalues --- 0.01818 0.01842 0.01901 0.02056 0.02065 Eigenvalues --- 0.02091 0.02125 0.02132 0.02156 0.02171 Eigenvalues --- 0.02175 0.02189 0.02202 0.02230 0.02244 Eigenvalues --- 0.02322 0.02415 0.02434 0.02475 0.02505 Eigenvalues --- 0.02526 0.04158 0.04665 0.04907 0.05390 Eigenvalues --- 0.05500 0.06230 0.06370 0.07081 0.07162 Eigenvalues --- 0.07487 0.08396 0.09362 0.11502 0.12674 Eigenvalues --- 0.14738 0.15660 0.15840 0.15913 0.15993 Eigenvalues --- 0.15998 0.16006 0.16012 0.16047 0.16108 Eigenvalues --- 0.16186 0.16393 0.18634 0.21140 0.22011 Eigenvalues --- 0.22563 0.22984 0.23072 0.23523 0.23803 Eigenvalues --- 0.23950 0.24269 0.24294 0.24747 0.25020 Eigenvalues --- 0.25188 0.25311 0.25523 0.25797 0.26341 Eigenvalues --- 0.27497 0.28534 0.31683 0.33558 0.34357 Eigenvalues --- 0.34499 0.34515 0.35006 0.35223 0.35326 Eigenvalues --- 0.35358 0.35404 0.35443 0.35589 0.35809 Eigenvalues --- 0.35850 0.36037 0.36254 0.36484 0.39213 Eigenvalues --- 0.40047 0.40624 0.41200 0.41841 0.42393 Eigenvalues --- 0.42842 0.43781 0.44917 0.45562 0.45695 Eigenvalues --- 0.46512 0.46557 0.46878 0.47250 0.48603 Eigenvalues --- 0.49301 0.50389 0.51441 0.52060 0.52193 Eigenvalues --- 0.53214 0.53991 0.54293 0.55704 0.57059 Eigenvalues --- 0.59874 0.66489 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-5.85730106D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87062 0.12938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 -0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 -0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 -0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 -0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 -0.00000 0.00000 2.53764 R14 2.52697 0.00000 -0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 -0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 -0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63849 0.00000 -0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63857 -0.00000 -0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 -0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 -0.00000 0.00000 0.00000 2.05074 R33 2.65810 -0.00000 -0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 -0.00000 0.00000 -0.00000 2.04422 R35 2.78023 -0.00000 -0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 -0.00000 0.00000 -0.00000 2.65045 R38 2.61953 0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 -0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 -0.00000 0.00000 -0.00000 0.00000 2.04863 A1 1.55400 0.00000 -0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 0.00000 -0.00000 0.00000 0.00000 1.90748 A3 1.78766 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 -0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 0.00000 2.11322 A7 2.25391 0.00000 -0.00000 0.00000 0.00000 2.25391 A8 1.95787 -0.00000 -0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 -0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 -0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 -0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 -0.00000 0.00000 -0.00000 0.00000 1.87873 A17 1.90752 0.00000 -0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 -0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 -0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 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0.00000 -0.00000 -3.12981 D41 2.00260 -0.00000 -0.00000 0.00000 -0.00000 2.00260 D42 -1.08520 -0.00000 -0.00000 0.00000 -0.00000 -1.08520 D43 -2.18309 0.00000 -0.00000 0.00000 -0.00000 -2.18309 D44 1.01229 0.00000 -0.00000 0.00000 -0.00000 1.01229 D45 0.11202 0.00000 0.00000 -0.00000 0.00000 0.11202 D46 -3.02588 0.00000 0.00000 -0.00000 0.00000 -3.02588 D47 -1.93161 0.00000 0.00000 -0.00000 0.00000 -1.93161 D48 1.21367 0.00000 0.00000 -0.00000 0.00000 1.21367 D49 2.25253 0.00000 0.00000 -0.00000 0.00000 2.25253 D50 -0.88537 0.00000 0.00000 -0.00000 0.00000 -0.88537 D51 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D52 -0.02702 0.00000 0.00000 -0.00000 -0.00000 -0.02702 D53 -0.02153 0.00000 -0.00000 0.00000 -0.00000 -0.02153 D54 3.06296 0.00000 -0.00000 -0.00000 -0.00000 3.06296 D55 0.05263 0.00000 -0.00000 0.00000 0.00000 0.05263 D56 -3.12650 -0.00000 -0.00000 0.00000 0.00000 -3.12650 D57 -3.03616 0.00000 -0.00000 0.00000 0.00000 -3.03616 D58 0.06789 -0.00000 -0.00000 0.00000 0.00000 0.06789 D59 3.13898 0.00000 0.00000 -0.00000 0.00000 3.13898 D60 -0.05195 -0.00000 0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 0.00000 0.00000 0.00000 0.00000 0.05231 D62 -3.13863 0.00000 0.00000 -0.00000 0.00000 -3.13863 D63 -3.10966 -0.00000 -0.00000 0.00000 0.00000 -3.10966 D64 0.08273 -0.00000 -0.00000 0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 -0.00000 0.00000 0.00000 0.08200 D66 -3.00880 -0.00000 -0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 -0.00000 0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 0.00000 0.00000 -0.00000 0.00000 -0.03856 D71 0.07740 0.00000 -0.00000 0.00000 -0.00000 0.07740 D72 -3.12300 0.00000 -0.00000 0.00000 -0.00000 -3.12300 D73 -3.06783 0.00000 -0.00000 0.00000 -0.00000 -3.06783 D74 0.01495 0.00000 -0.00000 0.00000 -0.00000 0.01495 D75 0.00354 -0.00000 0.00000 -0.00000 0.00000 0.00354 D76 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D77 -3.13073 -0.00000 0.00000 0.00000 0.00000 -3.13072 D78 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D79 -3.08420 0.00000 0.00001 0.00000 0.00001 -3.08419 D80 0.05769 0.00000 0.00001 0.00000 0.00001 0.05770 D81 0.06790 0.00000 0.00001 0.00000 0.00001 0.06790 D82 -3.07339 0.00000 0.00001 0.00000 0.00001 -3.07339 D83 -3.13888 -0.00000 -0.00000 0.00000 -0.00000 -3.13888 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 -0.00000 0.00000 -3.13427 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 -0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D93 3.13599 0.00000 -0.00000 0.00000 -0.00000 3.13599 D94 -0.00409 -0.00000 -0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 0.00000 -0.00000 0.00000 -0.00000 3.13903 D98 -0.00213 0.00000 -0.00000 0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.721357D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190279 5.354457 7.722092 2 9 0 -0.344010 7.429784 1.434609 3 9 0 2.934381 10.161150 4.812044 4 8 0 2.704698 5.928747 5.037165 5 1 0 1.758409 5.737544 4.980421 6 7 0 5.193133 6.071992 1.651748 7 7 0 4.919349 8.139132 2.531008 8 7 0 4.746131 7.191226 3.480000 9 7 0 1.870568 7.727010 8.747129 10 7 0 -0.083973 9.144914 15.957696 11 6 0 5.185171 7.417342 1.457166 12 6 0 4.908818 5.969099 2.937714 13 6 0 4.398255 7.547536 4.833173 14 6 0 2.893239 7.321126 5.129240 15 6 0 2.002714 8.103247 4.109088 16 6 0 1.188289 7.402123 3.213859 17 6 0 0.434965 8.117594 2.294466 18 6 0 0.419853 9.513682 2.277650 19 6 0 1.253693 10.206746 3.140476 20 6 0 2.035005 9.495762 4.012568 21 6 0 2.540027 7.843623 6.467131 22 6 0 2.190743 7.122121 7.591761 23 6 0 1.766269 5.502503 9.344087 24 6 0 1.638431 6.849373 9.728966 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088860 6.426556 12.139417 27 6 0 0.740184 6.891740 13.397818 28 6 0 0.569740 8.267100 13.607347 29 6 0 0.752314 9.169071 12.548986 30 6 0 1.100395 8.693411 11.295571 31 6 0 0.209349 8.751037 14.903696 32 1 0 5.387085 7.879752 0.500208 33 1 0 4.812955 5.058640 3.511151 34 1 0 1.162586 6.319530 3.176739 35 1 0 -0.287905 10.011837 1.614660 36 1 0 2.549580 8.921496 6.592727 37 1 0 1.620474 4.619412 9.951617 38 1 0 1.220942 5.359268 12.000091 39 1 0 0.600844 6.196381 14.218086 40 1 0 0.620306 10.232789 12.714072 41 1 0 1.242797 9.382998 10.471286 42 1 0 4.653378 8.595539 4.974122 43 1 0 4.975036 6.932533 5.528053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089573 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801789 4.456078 4.580343 0.967078 0.000000 6 N 6.810364 5.705322 5.640092 4.204031 4.794711 7 N 6.492271 5.422935 3.637552 4.008903 4.664632 8 N 5.282182 5.490908 3.725215 2.861130 3.645674 9 N 2.604213 7.646283 4.747802 4.206347 4.261295 10 N 9.346923 14.626324 11.591754 11.720854 11.640666 11 C 7.243906 5.529241 4.883620 4.602722 5.194010 12 C 5.537012 5.655540 4.998480 3.044251 3.761827 13 C 4.246245 5.835511 2.995723 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543658 3.621257 2.365822 2.466284 2.532875 16 C 5.051840 2.348283 3.635280 2.791913 2.493311 17 C 6.338389 1.348791 4.094069 4.179131 3.824984 18 C 7.076405 2.374202 3.628390 5.068254 4.832796 19 C 6.738925 3.629621 2.370850 4.899400 4.859414 20 C 5.561932 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815084 2.875023 2.395552 2.693845 22 C 1.772462 6.665594 4.185155 2.866052 2.987149 23 C 1.683024 8.409966 6.603551 4.428534 4.369998 24 C 2.562588 8.547708 6.068235 4.898722 4.878446 25 C 3.992440 9.774576 7.074984 6.358556 6.314356 26 C 4.677102 10.846773 8.428733 7.300735 7.223174 27 C 6.056392 12.024281 9.445584 8.642175 8.556957 28 C 6.763569 12.235668 9.302490 9.136409 9.068376 29 C 6.318064 11.302939 8.099748 8.410646 8.370829 30 C 5.010611 10.045975 6.895932 7.027432 7.003659 31 C 8.187568 13.545043 10.547780 10.561274 10.485805 32 H 8.291700 5.824176 5.460079 5.620107 6.150500 33 H 4.969704 6.043893 5.590794 2.744185 3.456865 34 H 4.758965 2.556856 4.535584 2.447857 1.986702 35 H 8.070521 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099529 2.203553 3.376445 3.655547 37 H 2.415730 9.181330 7.671533 5.200167 5.097257 38 H 4.386447 10.879592 8.812603 7.142001 7.050370 39 H 6.740407 12.877551 10.470837 9.422693 9.321209 40 H 7.154216 11.662462 8.234205 9.044577 9.017308 41 H 4.968393 9.380540 5.957684 6.602929 6.610959 42 H 4.911497 6.233861 2.330741 3.303499 4.068048 43 H 3.880593 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007681 6.935782 6.024830 0.000000 10 N 15.554770 14.363871 13.521824 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014115 15.524618 12 C 1.321034 2.207841 1.346899 6.787526 14.301528 13 C 3.595904 2.433411 1.441892 4.662667 12.099463 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655152 12.075962 16 C 4.499801 3.863972 3.574010 5.584633 12.925222 17 C 5.218978 4.490670 4.566158 6.621961 13.711621 18 C 5.917869 4.711586 5.055307 6.866653 13.694287 19 C 5.901837 4.252472 4.626636 6.161508 12.930506 20 C 5.222015 3.514955 3.597877 5.056835 12.136690 21 C 5.776293 4.608857 3.770340 2.379110 9.932249 22 C 6.738017 5.838735 4.841628 1.342862 8.902522 23 C 8.440367 7.956869 6.791088 2.305574 7.773698 24 C 8.858989 8.014893 6.987435 1.337213 6.858080 25 C 10.281732 9.325376 8.352170 2.437193 5.387105 26 C 11.267740 10.484612 9.431111 3.716163 4.831590 27 C 12.588523 11.709354 10.700487 4.858431 3.508419 28 C 13.005023 11.900453 11.007403 5.060195 2.592689 29 C 12.168097 10.898846 10.104898 4.217126 3.509881 30 C 10.799336 9.576492 8.753919 2.832253 4.831356 31 C 14.409355 13.252997 12.390166 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572162 13.985494 34 H 4.316501 4.223883 3.700489 5.788910 13.148748 35 H 6.750224 5.609119 6.064393 7.794327 14.370659 36 H 6.286598 4.767123 4.184225 2.555249 9.730785 37 H 9.152142 8.850788 7.633203 3.342231 7.710921 38 H 11.107407 10.538946 9.400797 4.075535 5.629970 39 H 13.379741 12.609979 11.553338 5.821203 3.491284 40 H 12.672726 11.249887 10.561327 4.855792 3.492933 41 H 10.215290 8.838113 8.121286 2.471661 5.649576 42 H 4.206875 2.499571 2.052584 4.768013 11.974272 43 H 3.976661 3.231294 2.076979 4.542177 11.801088 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563796 0.000000 16 C 4.365921 3.996517 3.598223 2.565561 1.398677 17 C 4.874000 5.004513 4.741062 3.835808 2.398103 18 C 5.270302 5.757652 5.120948 4.365376 2.801596 19 C 5.105959 5.599884 4.452516 3.869121 2.433917 20 C 4.557791 4.674555 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492086 1.479092 2.432381 22 C 6.832790 5.511583 3.558637 2.568484 3.623117 23 C 8.806760 7.150870 5.608730 4.726773 5.850213 24 C 9.018017 7.588901 5.663289 4.791093 5.769570 25 C 10.383196 9.014002 6.984057 6.162054 7.047039 26 C 11.483549 9.973599 8.098758 7.293738 8.254248 27 C 12.751993 11.297900 9.336203 8.555080 9.452102 28 C 13.025022 11.745190 9.600074 8.841482 9.607143 29 C 12.072583 10.949562 8.686543 7.940472 8.598336 30 C 10.728838 9.580174 7.345168 6.566665 7.266912 31 C 14.399538 13.153285 10.973184 10.236595 10.961722 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510356 3.770170 3.836838 2.794748 2.180994 35 H 6.058941 6.715663 6.196104 5.450860 3.887393 36 H 5.965132 5.257544 2.898516 2.195695 2.671527 37 H 9.627626 7.863186 6.518316 5.672258 6.813102 38 H 11.450068 9.803009 8.139321 7.338532 8.390978 39 H 13.614253 12.077131 10.213841 9.440723 10.382352 40 H 12.469269 11.495545 9.142869 8.436449 8.971720 41 H 10.032969 9.047050 6.716706 5.959255 6.533973 42 H 3.746990 3.333226 1.087780 2.178595 2.831369 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550478 4.681611 4.983571 4.278509 3.001581 22 C 4.499927 5.668779 6.090598 5.496082 4.297563 23 C 6.443781 7.635983 8.236317 7.802399 6.666591 24 C 6.553990 7.637310 8.006596 7.404605 6.311723 25 C 7.861120 8.855484 9.106005 8.442826 7.428720 26 C 8.979265 10.010507 10.355306 9.762067 8.738471 27 C 10.206581 11.174986 11.429581 10.791942 9.825497 28 C 10.447746 11.314672 11.399056 10.667025 9.783476 29 C 9.510877 10.313172 10.282492 9.478831 8.638429 30 C 8.184694 9.044018 9.080687 8.295737 7.386433 31 C 11.808056 12.627147 12.650809 11.898869 11.068166 32 H 5.022143 5.272515 5.522899 5.428705 5.117089 33 H 4.326488 5.477620 6.377168 6.269669 5.258943 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946943 4.857253 4.848331 3.905027 2.692915 37 H 7.302578 8.501452 9.180694 8.817283 7.695643 38 H 9.020654 10.120538 10.603148 10.099104 9.031822 39 H 11.085663 12.078547 12.394001 11.799267 10.821060 40 H 9.929216 10.633748 10.463087 9.594561 8.846510 41 H 7.523103 8.313497 8.235896 7.376955 6.508098 42 H 4.065662 5.020358 5.102615 4.185224 2.931017 43 H 4.462675 5.698482 6.162559 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024018 4.730658 3.021031 2.508201 1.401752 27 C 7.223568 5.988947 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220160 4.265430 2.794416 29 C 6.476241 5.552762 4.974254 3.757488 2.422286 30 C 5.109649 4.168455 3.799155 2.478752 1.402557 31 C 8.799494 7.748785 6.624668 5.695299 4.224309 32 H 6.611445 7.815416 9.847630 10.014193 11.360387 33 H 4.654047 5.271179 6.595639 7.207327 8.651512 34 H 3.879031 4.603660 6.250452 6.590815 7.961110 35 H 6.020367 7.086599 9.181381 8.919299 9.958117 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241121 2.944461 38 H 6.206904 4.845775 2.715190 2.748221 2.168154 39 H 8.157889 6.876988 5.059205 4.653513 3.405155 40 H 6.958284 6.195207 5.919935 4.625466 3.406385 41 H 4.481711 3.781776 4.074658 2.669610 2.150343 42 H 2.694569 3.884271 6.082669 5.894704 7.090500 43 H 2.764276 3.470897 5.186838 5.365401 6.680058 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492306 13.744752 13.969751 12.973685 11.643780 33 H 9.496686 10.848682 11.411936 10.726925 9.359053 34 H 8.963620 10.245794 10.627422 9.804450 8.458996 35 H 11.203580 12.232529 12.149247 11.015979 9.868417 36 H 6.254933 7.328239 7.317984 6.226434 4.926347 37 H 2.887014 4.220745 5.270108 5.310313 4.321362 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291665 9.443233 9.555969 8.539660 7.252170 43 H 7.685604 8.936937 9.298533 8.492762 7.167831 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830318 4.165823 0.000000 34 H 12.014258 5.238750 3.876450 0.000000 35 H 13.357969 6.163871 7.358642 4.263466 0.000000 36 H 8.635852 6.801136 5.435130 4.512533 5.832780 37 H 6.601870 10.683928 7.201698 6.999931 10.110638 38 H 4.578028 12.488270 9.222529 8.875644 11.479555 39 H 2.673873 14.626074 11.561782 11.056314 13.198255 40 H 2.675617 13.320565 11.359748 10.323197 11.138698 41 H 4.594959 10.902168 8.938097 7.912123 9.009900 42 H 10.879797 4.589836 3.830850 4.538329 6.140697 43 H 10.673397 5.132858 2.757833 4.520976 7.245364 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610169 2.214330 0.000000 39 H 8.328861 4.661463 2.450466 0.000000 40 H 6.550760 6.335731 4.962030 4.307555 0.000000 41 H 4.118723 4.806708 4.304431 4.960357 2.477848 42 H 2.674339 7.055745 8.462819 10.374481 8.879925 43 H 3.312452 6.014278 7.645631 9.756647 9.027416 41 42 43 41 H 0.000000 42 H 6.516974 0.000000 43 H 6.661076 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149174 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6050936500 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000006 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 3.89D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3495 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2772 115. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 2 cycles NFock= 2 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 -0.000000449 -0.000000046 -0.000000092 2 9 -0.000001385 0.000000996 0.000000611 3 9 0.000000252 -0.000000098 -0.000000037 4 8 -0.000000928 -0.000000057 -0.000000218 5 1 -0.000001018 0.000000209 0.000000005 6 7 -0.000001721 -0.000000605 -0.000000841 7 7 -0.000000922 -0.000000594 -0.000000616 8 7 -0.000000956 -0.000000559 -0.000000661 9 7 0.000000485 -0.000000016 0.000000098 10 7 0.000002671 0.000000188 0.000000612 11 6 -0.000001384 -0.000000606 -0.000000762 12 6 -0.000001448 -0.000000569 -0.000000728 13 6 -0.000000511 -0.000000551 -0.000000572 14 6 -0.000000497 -0.000000117 -0.000000203 15 6 -0.000000524 0.000000155 0.000000088 16 6 -0.000000973 0.000000460 0.000000212 17 6 -0.000000980 0.000000746 0.000000450 18 6 -0.000000583 0.000000716 0.000000524 19 6 -0.000000183 0.000000476 0.000000340 20 6 -0.000000183 0.000000177 0.000000110 21 6 -0.000000042 -0.000000090 -0.000000071 22 6 0.000000030 -0.000000054 -0.000000021 23 6 -0.000000000 0.000000001 -0.000000021 24 6 0.000000485 0.000000006 0.000000065 25 6 0.000000943 0.000000044 0.000000207 26 6 0.000000947 0.000000055 0.000000199 27 6 0.000001394 0.000000043 0.000000302 28 6 0.000001847 0.000000100 0.000000395 29 6 0.000001847 0.000000153 0.000000391 30 6 0.000001399 0.000000077 0.000000307 31 6 0.000002272 0.000000195 0.000000620 32 1 -0.000001488 -0.000000606 -0.000000777 33 1 -0.000001561 -0.000000600 -0.000000775 34 1 -0.000001280 0.000000474 0.000000185 35 1 -0.000000598 0.000000970 0.000000725 36 1 0.000000306 -0.000000088 -0.000000029 37 1 -0.000000107 0.000000017 -0.000000024 38 1 0.000000598 0.000000022 0.000000120 39 1 0.000001381 0.000000087 0.000000318 40 1 0.000002189 0.000000161 0.000000520 41 1 0.000001396 0.000000087 0.000000323 42 1 -0.000000186 -0.000000619 -0.000000558 43 1 -0.000000533 -0.000000738 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002671 RMS 0.000000755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000012 Search for a local minimum. Step number 115 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 115 Trust test= 0.00D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00035 0.00362 0.00498 0.00684 0.00969 Eigenvalues --- 0.01148 0.01485 0.01529 0.01703 0.01788 Eigenvalues --- 0.01820 0.01847 0.01900 0.02056 0.02065 Eigenvalues --- 0.02093 0.02125 0.02132 0.02153 0.02171 Eigenvalues --- 0.02175 0.02185 0.02202 0.02225 0.02238 Eigenvalues --- 0.02322 0.02415 0.02434 0.02474 0.02505 Eigenvalues --- 0.02526 0.04144 0.04668 0.04908 0.05382 Eigenvalues --- 0.05501 0.06239 0.06379 0.07106 0.07230 Eigenvalues --- 0.07482 0.08396 0.09360 0.11542 0.12699 Eigenvalues --- 0.14814 0.15653 0.15838 0.15915 0.15990 Eigenvalues --- 0.15999 0.16006 0.16012 0.16048 0.16109 Eigenvalues --- 0.16179 0.16381 0.18662 0.21097 0.22012 Eigenvalues --- 0.22562 0.22997 0.23079 0.23523 0.23802 Eigenvalues --- 0.23952 0.24269 0.24298 0.24742 0.25016 Eigenvalues --- 0.25186 0.25310 0.25527 0.25797 0.26337 Eigenvalues --- 0.27505 0.28534 0.31688 0.33544 0.34355 Eigenvalues --- 0.34502 0.34516 0.35006 0.35223 0.35327 Eigenvalues --- 0.35358 0.35407 0.35444 0.35590 0.35808 Eigenvalues --- 0.35845 0.36036 0.36249 0.36457 0.39212 Eigenvalues --- 0.40044 0.40648 0.41215 0.41844 0.42393 Eigenvalues --- 0.42836 0.43770 0.44900 0.45558 0.45693 Eigenvalues --- 0.46505 0.46563 0.46877 0.47244 0.48603 Eigenvalues --- 0.49310 0.50416 0.51446 0.52097 0.52203 Eigenvalues --- 0.53214 0.53985 0.54313 0.55705 0.57062 Eigenvalues --- 0.59876 0.66466 1.26463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.35752433D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.49061849D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 0.00000 0.00000 0.00000 3.18046 R3 2.54885 -0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 -0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 -0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04422 -0.00000 0.00000 0.00000 0.00000 2.04423 R35 2.78023 -0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 -0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 0.00000 0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 0.00000 0.00000 0.00000 0.00000 1.95679 A24 1.93388 0.00000 0.00000 0.00000 0.00000 1.93389 A25 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A26 1.85190 -0.00000 0.00000 -0.00000 -0.00000 1.85189 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A29 2.05914 -0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 0.00000 0.00000 -0.00000 -0.00000 2.07354 A31 2.13718 -0.00000 0.00000 0.00000 0.00000 2.13718 A32 2.07109 0.00000 0.00000 -0.00000 -0.00000 2.07109 A33 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A37 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 -0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 -0.00000 0.00000 0.00000 0.00000 2.07150 A40 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22992 0.00000 0.00000 0.00000 0.00000 2.22992 A44 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 A45 2.01183 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0.00000 -0.00000 -0.00000 0.00209 D9 3.13606 0.00000 0.00000 -0.00000 -0.00000 3.13606 D10 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D11 3.13907 0.00000 0.00000 -0.00000 -0.00000 3.13907 D12 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D13 -3.11439 0.00000 0.00000 0.00000 0.00000 -3.11438 D14 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D15 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D16 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13795 -0.00000 0.00000 -0.00000 -0.00000 -3.13795 D18 3.11282 -0.00000 0.00000 -0.00000 -0.00000 3.11281 D19 -0.03058 -0.00000 0.00000 -0.00000 -0.00000 -0.03058 D20 1.78150 -0.00000 0.00000 0.00000 0.00000 1.78150 D21 -0.33489 0.00000 0.00000 0.00000 0.00000 -0.33489 D22 -2.41204 -0.00000 0.00000 0.00000 0.00000 -2.41204 D23 -1.32248 -0.00000 0.00000 0.00000 0.00000 -1.32248 D24 2.84432 0.00000 0.00000 0.00000 0.00000 2.84432 D25 0.76717 -0.00000 0.00000 0.00000 0.00000 0.76717 D26 0.01008 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 -0.00000 0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00000 0.00001 0.00001 0.07741 D72 -3.12300 -0.00000 0.00000 0.00001 0.00001 -3.12299 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00001 0.00001 0.01496 D75 0.00354 0.00000 0.00000 -0.00000 -0.00000 0.00353 D76 3.13518 0.00000 0.00000 0.00000 0.00000 3.13518 D77 -3.13072 -0.00000 0.00000 -0.00001 -0.00001 -3.13073 D78 0.00092 -0.00000 0.00000 -0.00001 -0.00001 0.00091 D79 -3.08419 -0.00000 0.00000 -0.00010 -0.00010 -3.08429 D80 0.05770 -0.00000 0.00000 -0.00009 -0.00009 0.05761 D81 0.06790 -0.00000 0.00000 -0.00010 -0.00010 0.06781 D82 -3.07339 -0.00000 0.00000 -0.00010 -0.00010 -3.07348 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00762 -0.00000 0.00000 -0.00001 -0.00001 0.00761 D85 0.00241 0.00000 0.00000 -0.00000 -0.00000 0.00241 D86 -3.13427 -0.00000 0.00000 -0.00001 -0.00001 -3.13428 D87 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D89 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13599 0.00000 0.00000 0.00001 0.00001 3.13599 D94 -0.00409 0.00000 0.00000 0.00001 0.00001 -0.00408 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-6.924364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190320 5.354453 7.722101 2 9 0 -0.344029 7.429741 1.434640 3 9 0 2.934364 10.161148 4.812039 4 8 0 2.704729 5.928743 5.037170 5 1 0 1.758442 5.737529 4.980434 6 7 0 5.193133 6.072024 1.651729 7 7 0 4.919336 8.139158 2.530997 8 7 0 4.746135 7.191248 3.479988 9 7 0 1.870580 7.727006 8.747130 10 7 0 -0.084001 9.144929 15.957681 11 6 0 5.185156 7.417374 1.457151 12 6 0 4.908830 5.969124 2.937698 13 6 0 4.398266 7.547551 4.833165 14 6 0 2.893255 7.321124 5.129243 15 6 0 2.002713 8.103233 4.109095 16 6 0 1.188286 7.402099 3.213876 17 6 0 0.434947 8.117561 2.294488 18 6 0 0.419820 9.513648 2.277670 19 6 0 1.253660 10.206723 3.140486 20 6 0 2.034988 9.495749 4.012573 21 6 0 2.540044 7.843620 6.467133 22 6 0 2.190766 7.122117 7.591766 23 6 0 1.766301 5.502499 9.344094 24 6 0 1.638445 6.849369 9.728969 25 6 0 1.271645 7.319077 11.074097 26 6 0 1.088754 6.426550 12.139393 27 6 0 0.740070 6.891738 13.397790 28 6 0 0.569727 8.267108 13.607339 29 6 0 0.752410 9.169083 12.549001 30 6 0 1.100498 8.693419 11.295589 31 6 0 0.209328 8.751049 14.903684 32 1 0 5.387057 7.879788 0.500192 33 1 0 4.812981 5.058662 3.511133 34 1 0 1.162595 6.319506 3.176758 35 1 0 -0.287950 10.011794 1.614686 36 1 0 2.549587 8.921493 6.592728 37 1 0 1.620520 4.619407 9.951626 38 1 0 1.220749 5.359253 12.000052 39 1 0 0.600643 6.196374 14.218040 40 1 0 0.620480 10.232808 12.714102 41 1 0 1.242983 9.383010 10.471322 42 1 0 4.653378 8.595557 4.974114 43 1 0 4.975059 6.932553 5.528039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089564 0.000000 3 F 5.668014 5.441991 0.000000 4 O 2.793435 4.952388 4.244605 0.000000 5 H 2.801786 4.456077 4.580344 0.967079 0.000000 6 N 6.810375 5.705322 5.640083 4.204033 4.794712 7 N 6.492278 5.422941 3.637542 4.008905 4.664634 8 N 5.282190 5.490911 3.725208 2.861132 3.645675 9 N 2.604213 7.646265 4.747803 4.206347 4.261290 10 N 9.346926 14.626285 11.591746 11.720855 11.640658 11 C 7.243914 5.529245 4.883609 4.602725 5.194013 12 C 5.537024 5.655539 4.998473 3.044253 3.761828 13 C 4.246252 5.835513 2.995721 2.351643 3.204143 14 C 3.329388 4.913440 2.857979 1.408100 1.953898 15 C 4.543655 3.621257 2.365822 2.466284 2.532875 16 C 5.051833 2.348283 3.635281 2.791913 2.493311 17 C 6.338382 1.348791 4.094069 4.179131 3.824983 18 C 7.076398 2.374202 3.628390 5.068254 4.832796 19 C 6.738921 3.629621 2.370850 4.899400 4.859414 20 C 5.561929 4.071100 1.375056 3.771192 3.890688 21 C 2.809484 5.815081 2.875024 2.395553 2.693844 22 C 1.772462 6.665584 4.185156 2.866053 2.987146 23 C 1.683024 8.409947 6.603553 4.428535 4.369992 24 C 2.562588 8.547685 6.068236 4.898723 4.878439 25 C 3.992442 9.774548 7.074982 6.358557 6.314348 26 C 4.677104 10.846704 8.428738 7.300737 7.223152 27 C 6.056395 12.024212 9.445586 8.642176 8.556936 28 C 6.763572 12.235634 9.302484 9.136410 9.068368 29 C 6.318066 11.302943 8.099735 8.410646 8.370835 30 C 5.010612 10.045987 6.895921 7.027433 7.003668 31 C 8.187571 13.545006 10.547772 10.561275 10.485797 32 H 8.291707 5.824181 5.460067 5.620109 6.150503 33 H 4.969718 6.043889 5.590789 2.744186 3.456865 34 H 4.758959 2.556856 4.535585 2.447858 1.986700 35 H 8.070512 2.588930 4.541881 6.110715 5.812514 36 H 3.758767 6.099525 2.203555 3.376445 3.655547 37 H 2.415729 9.181311 7.671534 5.200168 5.097251 38 H 4.386451 10.879493 8.812616 7.142005 7.050336 39 H 6.740410 12.877458 10.470843 9.422695 9.321180 40 H 7.154217 11.662492 8.234185 9.044576 9.017323 41 H 4.968393 9.380591 5.957664 6.602929 6.610982 42 H 4.911501 6.233865 2.330740 3.303499 4.068048 43 H 3.880603 6.730216 3.885989 2.530412 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007686 6.935784 6.024835 0.000000 10 N 15.554779 14.363872 13.521831 7.604140 0.000000 11 C 1.359372 1.320901 2.082245 8.014118 15.524621 12 C 1.321034 2.207841 1.346898 6.787534 14.301541 13 C 3.595904 2.433411 1.441892 4.662673 12.099471 14 C 4.352332 3.394859 2.483964 3.781496 11.377408 15 C 4.510349 3.316380 2.958692 4.655145 12.075947 16 C 4.499800 3.863976 3.574012 5.584621 12.925198 17 C 5.218974 4.490673 4.566159 6.621946 13.711588 18 C 5.917863 4.711586 5.055305 6.866638 13.694251 19 C 5.901829 4.252468 4.626633 6.161497 12.930477 20 C 5.222007 3.514950 3.597873 5.056829 12.136672 21 C 5.776293 4.608855 3.770341 2.379110 9.932246 22 C 6.738022 5.838737 4.841633 1.342861 8.902521 23 C 8.440380 7.956877 6.791099 2.305574 7.773703 24 C 8.858999 8.014898 6.987444 1.337213 6.858081 25 C 10.281742 9.325382 8.352180 2.437192 5.387106 26 C 11.267773 10.484639 9.431145 3.716165 4.831591 27 C 12.588552 11.709377 10.700517 4.858432 3.508419 28 C 13.005033 11.900455 11.007411 5.060194 2.592690 29 C 12.168087 10.898827 10.104884 4.217122 3.509881 30 C 10.799325 9.576472 8.753903 2.832248 4.831356 31 C 14.409365 13.252998 12.390175 6.458450 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445882 33 H 2.151464 3.234414 2.133861 6.572172 13.985513 34 H 4.316503 4.223890 3.700493 5.788898 13.148727 35 H 6.750218 5.609120 6.064392 7.794310 14.370615 36 H 6.286596 4.767119 4.184223 2.555249 9.730779 37 H 9.152155 8.850795 7.633213 3.342231 7.710930 38 H 11.107459 10.538995 9.400853 4.075541 5.629969 39 H 13.379783 12.610016 11.553382 5.821205 3.491284 40 H 12.672702 11.249852 10.561296 4.855787 3.492933 41 H 10.215260 8.838072 8.121247 2.471653 5.649576 42 H 4.206875 2.499571 2.052584 4.768018 11.974277 43 H 3.976662 3.231294 2.076979 4.542190 11.801108 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198947 3.791057 2.563539 1.563797 0.000000 16 C 4.365923 3.996516 3.598225 2.565561 1.398677 17 C 4.874000 5.004511 4.741064 3.835808 2.398102 18 C 5.270298 5.757647 5.120949 4.365376 2.801596 19 C 5.105952 5.599878 4.452516 3.869122 2.433917 20 C 4.557783 4.674549 3.170793 2.590862 1.396230 21 C 5.681394 4.645622 2.492088 1.479092 2.432379 22 C 6.832792 5.511589 3.558641 2.568485 3.623113 23 C 8.806770 7.150884 5.608739 4.726774 5.850207 24 C 9.018024 7.588914 5.663300 4.791094 5.769562 25 C 10.383202 9.014016 6.984067 6.162054 7.047028 26 C 11.483577 9.973636 8.098795 7.293743 8.254227 27 C 12.752018 11.297934 9.336235 8.555083 9.452081 28 C 13.025026 11.745203 9.600084 8.841481 9.607129 29 C 12.072567 10.949554 8.686528 7.940465 8.598332 30 C 10.728821 9.580164 7.345149 6.566659 7.266912 31 C 14.399542 13.153298 10.973193 10.236593 10.961707 32 H 1.081832 3.133811 4.456764 5.287652 4.952565 33 H 3.149742 1.080257 2.848565 3.379699 4.186237 34 H 4.510362 3.770172 3.836841 2.794749 2.180994 35 H 6.058938 6.715659 6.196105 5.450860 3.887393 36 H 5.965128 5.257543 2.898516 2.195695 2.671526 37 H 9.627635 7.863199 6.518324 5.672258 6.813096 38 H 11.450115 9.803068 8.139381 7.338544 8.390953 39 H 13.614290 12.077178 10.213888 9.440729 10.382325 40 H 12.469238 11.495522 9.142836 8.436439 8.971722 41 H 10.032933 9.047019 6.716661 5.959244 6.533984 42 H 3.746990 3.333226 1.087780 2.178595 2.831371 43 H 4.105036 2.764498 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395453 2.722380 2.370438 1.369851 0.000000 21 C 3.550475 4.681607 4.983568 4.278507 3.001579 22 C 4.499919 5.668771 6.090590 5.496076 4.297559 23 C 6.443769 7.635967 8.236303 7.802389 6.666585 24 C 6.553975 7.637292 8.006578 7.404592 6.311716 25 C 7.861102 8.855460 9.105981 8.442808 7.428709 26 C 8.979224 10.010451 10.355252 9.762030 8.738452 27 C 10.206541 11.174930 11.429525 10.791904 9.825476 28 C 10.447724 11.314643 11.399024 10.667000 9.783460 29 C 9.510878 10.313173 10.282490 9.478824 8.638422 30 C 8.184700 9.044026 9.080692 8.295737 7.386429 31 C 11.808033 12.627115 12.650775 11.898842 11.068148 32 H 5.022145 5.272516 5.522895 5.428697 5.117081 33 H 4.326485 5.477615 6.377162 6.269663 5.258938 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946941 4.857250 4.848328 3.905025 2.692914 37 H 7.302566 8.501437 9.180680 8.817274 7.695638 38 H 9.020596 10.120460 10.603075 10.099057 9.031799 39 H 11.085609 12.078473 12.393928 11.799218 10.821034 40 H 9.929230 10.633769 10.463105 9.594567 8.846507 41 H 7.523133 8.313538 8.235934 7.376976 6.508105 42 H 4.065666 5.020362 5.102618 4.185227 2.931019 43 H 4.462675 5.698483 6.162560 5.501763 4.184570 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788988 2.423631 0.000000 24 C 3.527178 2.224205 1.406604 0.000000 25 C 4.807088 3.606967 2.556864 1.471237 0.000000 26 C 6.024023 4.730661 3.021032 2.508203 1.401752 27 C 7.223571 5.988949 4.406312 3.777449 2.421723 28 C 7.419166 6.334501 5.220164 4.265431 2.794417 29 C 6.476234 5.552759 4.974259 3.757488 2.422286 30 C 5.109642 4.168452 3.799158 2.478752 1.402557 31 C 8.799491 7.748785 6.624672 5.695300 4.224310 32 H 6.611443 7.815418 9.847638 10.014198 11.360391 33 H 4.654049 5.271188 6.595657 7.207343 8.651530 34 H 3.879028 4.603652 6.250439 6.590801 7.961093 35 H 6.020363 7.086589 9.181364 8.919278 9.958088 36 H 1.085207 2.089158 4.457922 3.867800 4.927833 37 H 4.835572 3.486786 1.081757 2.241123 2.944466 38 H 6.206916 4.845782 2.715190 2.748224 2.168155 39 H 8.157895 6.876991 5.059207 4.653515 3.405156 40 H 6.958273 6.195202 5.919940 4.625466 3.406385 41 H 4.481698 3.781769 4.074662 2.669609 2.150343 42 H 2.694568 3.884274 6.082676 5.894712 7.090508 43 H 2.764280 3.470906 5.186855 5.365419 6.680078 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452391 3.716968 32 H 12.492330 13.744772 13.969753 12.973667 11.643762 33 H 9.496728 10.848722 11.411955 10.726923 9.359047 34 H 8.963578 10.245754 10.627402 9.804453 8.459004 35 H 11.203515 12.232461 12.149209 11.015978 9.868424 36 H 6.254939 7.328241 7.317980 6.226422 4.926335 37 H 2.887017 4.220750 5.270117 5.310323 4.321370 38 H 1.084418 2.129140 3.385679 3.877563 3.409897 39 H 2.147559 1.084334 2.159131 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291704 9.443267 9.555975 8.539637 7.252143 43 H 7.685662 8.936990 9.298553 8.492747 7.167811 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830337 4.165822 0.000000 34 H 12.014238 5.238756 3.876449 0.000000 35 H 13.357927 6.163867 7.358637 4.263466 0.000000 36 H 8.635846 6.801131 5.435131 4.512531 5.832776 37 H 6.601879 10.683936 7.201715 6.999919 10.110621 38 H 4.578027 12.488314 9.222593 8.875583 11.479466 39 H 2.673873 14.626107 11.561836 11.056259 13.198165 40 H 2.675617 13.320531 11.359731 10.323214 11.138722 41 H 4.594959 10.902131 8.938071 7.912154 9.009946 42 H 10.879803 4.589835 3.830850 4.538333 6.140701 43 H 10.673417 5.132858 2.757834 4.520977 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536542 0.000000 38 H 6.610182 2.214326 0.000000 39 H 8.328867 4.661466 2.450464 0.000000 40 H 6.550742 6.335742 4.962029 4.307554 0.000000 41 H 4.118702 4.806717 4.304431 4.960357 2.477847 42 H 2.674338 7.055751 8.462884 10.374531 8.879880 43 H 3.312455 6.014291 7.645722 9.756721 9.027378 41 42 43 41 H 0.000000 42 H 6.516914 0.000000 43 H 6.661019 1.782104 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149170 0.0583585 0.0551927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6053988320 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000089 -0.000050 0.000028 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2624 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2154 429. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000439 -0.000000043 -0.000000120 2 9 -0.000001371 0.000000999 0.000000612 3 9 0.000000247 -0.000000115 -0.000000053 4 8 -0.000000966 -0.000000100 -0.000000209 5 1 -0.000000968 0.000000224 -0.000000024 6 7 -0.000001676 -0.000000621 -0.000000787 7 7 -0.000000957 -0.000000585 -0.000000685 8 7 -0.000000880 -0.000000601 -0.000000641 9 7 0.000000521 0.000000007 0.000000014 10 7 0.000002648 0.000000206 0.000000655 11 6 -0.000001380 -0.000000550 -0.000000750 12 6 -0.000001524 -0.000000616 -0.000000775 13 6 -0.000000558 -0.000000521 -0.000000548 14 6 -0.000000453 -0.000000082 -0.000000151 15 6 -0.000000563 0.000000183 0.000000076 16 6 -0.000000949 0.000000501 0.000000239 17 6 -0.000001003 0.000000685 0.000000424 18 6 -0.000000553 0.000000767 0.000000536 19 6 -0.000000147 0.000000424 0.000000378 20 6 -0.000000222 0.000000183 0.000000092 21 6 -0.000000050 -0.000000124 -0.000000110 22 6 0.000000029 0.000000012 -0.000000041 23 6 -0.000000024 -0.000000015 0.000000012 24 6 0.000000458 -0.000000017 0.000000134 25 6 0.000000937 0.000000063 0.000000234 26 6 0.000000956 0.000000025 0.000000205 27 6 0.000001381 0.000000160 0.000000357 28 6 0.000001823 0.000000130 0.000000442 29 6 0.000001818 0.000000107 0.000000475 30 6 0.000001385 0.000000090 0.000000322 31 6 0.000002343 0.000000119 0.000000418 32 1 -0.000001482 -0.000000610 -0.000000776 33 1 -0.000001564 -0.000000584 -0.000000763 34 1 -0.000001286 0.000000475 0.000000191 35 1 -0.000000612 0.000000959 0.000000722 36 1 0.000000322 -0.000000100 -0.000000036 37 1 -0.000000100 -0.000000012 0.000000002 38 1 0.000000616 0.000000017 0.000000106 39 1 0.000001399 0.000000088 0.000000304 40 1 0.000002173 0.000000139 0.000000499 41 1 0.000001379 0.000000088 0.000000302 42 1 -0.000000168 -0.000000626 -0.000000566 43 1 -0.000000537 -0.000000731 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002648 RMS 0.000000754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000020 Search for a local minimum. Step number 116 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 116 DE= 2.93D-10 DEPred=-6.92D-12 R=-4.24D+01 Trust test=-4.24D+01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00315 0.00500 0.00676 0.00968 Eigenvalues --- 0.01149 0.01486 0.01529 0.01702 0.01789 Eigenvalues --- 0.01821 0.01851 0.01901 0.02056 0.02065 Eigenvalues --- 0.02095 0.02126 0.02132 0.02156 0.02171 Eigenvalues --- 0.02175 0.02188 0.02202 0.02230 0.02243 Eigenvalues --- 0.02322 0.02414 0.02436 0.02474 0.02506 Eigenvalues --- 0.02526 0.04145 0.04666 0.04902 0.05361 Eigenvalues --- 0.05497 0.06211 0.06365 0.07074 0.07205 Eigenvalues --- 0.07489 0.08396 0.09366 0.11532 0.12684 Eigenvalues --- 0.14757 0.15668 0.15848 0.15913 0.15992 Eigenvalues --- 0.15998 0.16006 0.16014 0.16049 0.16109 Eigenvalues --- 0.16190 0.16372 0.18657 0.21160 0.22012 Eigenvalues --- 0.22562 0.22991 0.23079 0.23529 0.23804 Eigenvalues --- 0.23952 0.24267 0.24299 0.24751 0.25020 Eigenvalues --- 0.25185 0.25310 0.25525 0.25798 0.26342 Eigenvalues --- 0.27500 0.28530 0.31728 0.33548 0.34358 Eigenvalues --- 0.34509 0.34531 0.35006 0.35224 0.35326 Eigenvalues --- 0.35358 0.35406 0.35443 0.35589 0.35809 Eigenvalues --- 0.35846 0.36034 0.36254 0.36516 0.39209 Eigenvalues --- 0.40049 0.40661 0.41217 0.41837 0.42392 Eigenvalues --- 0.42839 0.43792 0.44914 0.45557 0.45697 Eigenvalues --- 0.46510 0.46554 0.46879 0.47248 0.48616 Eigenvalues --- 0.49311 0.50426 0.51447 0.52063 0.52192 Eigenvalues --- 0.53214 0.53991 0.54311 0.55698 0.57056 Eigenvalues --- 0.59878 0.66481 1.26465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.77196906D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41358 0.58642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34947 0.00000 0.00000 -0.00000 0.00000 3.34947 R2 3.18046 0.00000 -0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 -0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 -0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 0.00000 -0.00000 2.49639 R9 2.55576 0.00000 0.00000 -0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 0.00000 -0.00000 0.00000 2.54527 R12 2.72478 0.00000 -0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 -0.00000 0.00000 -0.00000 0.00000 2.53764 R14 2.52697 0.00000 -0.00000 0.00000 -0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 -0.00000 0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 0.00000 2.05561 R20 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 -0.00000 0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 0.00000 -0.00000 0.00000 2.62167 R26 2.04758 -0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 -0.00000 0.00000 0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 -0.00000 -0.00000 0.00000 -0.00000 2.60985 R32 2.05074 -0.00000 -0.00000 0.00000 -0.00000 2.05074 R33 2.65810 0.00000 -0.00000 -0.00000 -0.00000 2.65810 R34 2.04423 0.00000 -0.00000 -0.00000 -0.00000 2.04423 R35 2.78023 0.00000 -0.00000 0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 -0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 0.00000 0.00000 -0.00000 0.00000 2.04925 R40 2.64870 -0.00000 0.00000 -0.00000 0.00000 2.64870 R41 2.04909 -0.00000 -0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 -0.00000 0.00000 -0.00000 1.55400 A2 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 0.00000 0.00000 -0.00000 0.00000 2.11322 A7 2.25391 -0.00000 -0.00000 0.00000 -0.00000 2.25391 A8 1.95787 0.00000 -0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 -0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 -0.00000 0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 -0.00000 -0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 -0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 -0.00000 0.00000 -0.00000 1.90752 A18 1.92154 0.00000 -0.00000 0.00000 0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 -0.00000 0.00000 -0.00000 1.83577 A22 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A23 1.95679 0.00000 -0.00000 0.00000 -0.00000 1.95679 A24 1.93389 0.00000 -0.00000 0.00000 -0.00000 1.93389 A25 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A26 1.85189 -0.00000 0.00000 -0.00000 0.00000 1.85189 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A29 2.05914 -0.00000 -0.00000 -0.00000 -0.00000 2.05914 A30 2.07354 0.00000 0.00000 0.00000 0.00000 2.07354 A31 2.13718 -0.00000 -0.00000 0.00000 -0.00000 2.13718 A32 2.07109 -0.00000 0.00000 -0.00000 -0.00000 2.07109 A33 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12882 -0.00000 -0.00000 -0.00000 -0.00000 2.12882 A36 2.07840 0.00000 -0.00000 0.00000 0.00000 2.07840 A37 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 A38 2.14214 0.00000 0.00000 0.00000 0.00000 2.14214 A39 2.07150 -0.00000 -0.00000 -0.00000 -0.00000 2.07150 A40 2.04603 -0.00000 -0.00000 -0.00000 -0.00000 2.04603 A41 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-0.00408 D95 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 -0.00000 0.00000 3.14098 D97 3.13904 -0.00000 -0.00000 0.00000 -0.00000 3.13904 D98 -0.00213 -0.00000 -0.00000 0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-8.703774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190297 5.354455 7.722095 2 9 0 -0.344021 7.429767 1.434626 3 9 0 2.934376 10.161149 4.812041 4 8 0 2.704713 5.928745 5.037167 5 1 0 1.758425 5.737538 4.980426 6 7 0 5.193133 6.072004 1.651739 7 7 0 4.919344 8.139142 2.531002 8 7 0 4.746134 7.191235 3.479994 9 7 0 1.870574 7.727008 8.747129 10 7 0 -0.083987 9.144920 15.957689 11 6 0 5.185164 7.417354 1.457158 12 6 0 4.908823 5.969109 2.937706 13 6 0 4.398261 7.547542 4.833169 14 6 0 2.893248 7.321125 5.129241 15 6 0 2.002714 8.103241 4.109092 16 6 0 1.188287 7.402113 3.213868 17 6 0 0.434956 8.117580 2.294478 18 6 0 0.419838 9.513668 2.277661 19 6 0 1.253679 10.206737 3.140482 20 6 0 2.034999 9.495757 4.012571 21 6 0 2.540036 7.843622 6.467132 22 6 0 2.190754 7.122119 7.591763 23 6 0 1.766282 5.502501 9.344089 24 6 0 1.638437 6.849372 9.728967 25 6 0 1.271643 7.319078 11.074097 26 6 0 1.088815 6.426554 12.139406 27 6 0 0.740135 6.891739 13.397805 28 6 0 0.569733 8.267103 13.607343 29 6 0 0.752353 9.169076 12.548992 30 6 0 1.100437 8.693415 11.295578 31 6 0 0.209338 8.751042 14.903690 32 1 0 5.387072 7.879765 0.500199 33 1 0 4.812967 5.058649 3.511143 34 1 0 1.162589 6.319520 3.176749 35 1 0 -0.287927 10.011819 1.614676 36 1 0 2.549586 8.921494 6.592728 37 1 0 1.620493 4.619410 9.951620 38 1 0 1.220861 5.359262 12.000074 39 1 0 0.600759 6.196378 14.218066 40 1 0 0.620377 10.232797 12.714083 41 1 0 1.242875 9.383003 10.471300 42 1 0 4.653379 8.595547 4.974117 43 1 0 4.975048 6.932542 5.528046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089567 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793434 4.952388 4.244605 0.000000 5 H 2.801788 4.456076 4.580344 0.967078 0.000000 6 N 6.810369 5.705325 5.640088 4.204031 4.794710 7 N 6.492275 5.422938 3.637548 4.008904 4.664632 8 N 5.282186 5.490911 3.725212 2.861131 3.645673 9 N 2.604213 7.646273 4.747802 4.206347 4.261294 10 N 9.346924 14.626303 11.591751 11.720855 11.640663 11 C 7.243909 5.529245 4.883616 4.602723 5.194010 12 C 5.537018 5.655541 4.998477 3.044251 3.761826 13 C 4.246249 5.835512 2.995721 2.351643 3.204143 14 C 3.329388 4.913440 2.857979 1.408100 1.953898 15 C 4.543655 3.621257 2.365822 2.466284 2.532874 16 C 5.051835 2.348283 3.635281 2.791913 2.493310 17 C 6.338384 1.348791 4.094069 4.179132 3.824982 18 C 7.076400 2.374202 3.628390 5.068254 4.832795 19 C 6.738922 3.629622 2.370850 4.899401 4.859413 20 C 5.561930 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815082 2.875024 2.395552 2.693845 22 C 1.772462 6.665588 4.185156 2.866052 2.987148 23 C 1.683024 8.409955 6.603552 4.428534 4.369996 24 C 2.562588 8.547695 6.068235 4.898723 4.878444 25 C 3.992441 9.774560 7.074983 6.358557 6.314353 26 C 4.677103 10.846740 8.428735 7.300735 7.223165 27 C 6.056393 12.024247 9.445585 8.642175 8.556949 28 C 6.763570 12.235649 9.302487 9.136409 9.068373 29 C 6.318065 11.302936 8.099743 8.410646 8.370832 30 C 5.010611 10.045976 6.895928 7.027432 7.003663 31 C 8.187569 13.545023 10.547777 10.561275 10.485802 32 H 8.291703 5.824181 5.460074 5.620107 6.150500 33 H 4.969710 6.043893 5.590792 2.744185 3.456864 34 H 4.758961 2.556856 4.535584 2.447858 1.986700 35 H 8.070515 2.588930 4.541881 6.110715 5.812514 36 H 3.758767 6.099527 2.203554 3.376445 3.655548 37 H 2.415730 9.181318 7.671534 5.200168 5.097255 38 H 4.386448 10.879547 8.812608 7.142002 7.050356 39 H 6.740408 12.877507 10.470839 9.422694 9.321198 40 H 7.154216 11.662470 8.234196 9.044577 9.017315 41 H 4.968393 9.380557 5.957676 6.602929 6.610969 42 H 4.911500 6.233863 2.330740 3.303499 4.068048 43 H 3.880599 6.730216 3.885989 2.530413 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007683 6.935783 6.024833 0.000000 10 N 15.554775 14.363873 13.521828 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014117 15.524620 12 C 1.321034 2.207841 1.346898 6.787530 14.301534 13 C 3.595904 2.433411 1.441892 4.662670 12.099468 14 C 4.352332 3.394859 2.483964 3.781496 11.377409 15 C 4.510352 3.316381 2.958694 4.655148 12.075954 16 C 4.499803 3.863975 3.574012 5.584626 12.925209 17 C 5.218979 4.490673 4.566160 6.621952 13.711603 18 C 5.917869 4.711588 5.055307 6.866644 13.694268 19 C 5.901836 4.252472 4.626636 6.161502 12.930491 20 C 5.222013 3.514954 3.597876 5.056831 12.136681 21 C 5.776293 4.608856 3.770341 2.379110 9.932248 22 C 6.738019 5.838736 4.841631 1.342862 8.902522 23 C 8.440373 7.956874 6.791094 2.305574 7.773700 24 C 8.858994 8.014896 6.987440 1.337213 6.858080 25 C 10.281737 9.325380 8.352176 2.437192 5.387105 26 C 11.267754 10.484624 9.431126 3.716164 4.831590 27 C 12.588536 11.709365 10.700500 4.858432 3.508419 28 C 13.005028 11.900455 11.007407 5.060195 2.592689 29 C 12.168094 10.898840 10.104893 4.217125 3.509881 30 C 10.799332 9.576485 8.753914 2.832251 4.831356 31 C 14.409360 13.252999 12.390171 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445884 33 H 2.151464 3.234414 2.133861 6.572166 13.985503 34 H 4.316504 4.223887 3.700491 5.788904 13.148737 35 H 6.750225 5.609121 6.064394 7.794317 14.370635 36 H 6.286597 4.767121 4.184224 2.555249 9.730782 37 H 9.152148 8.850792 7.633208 3.342231 7.710924 38 H 11.107429 10.538968 9.400821 4.075537 5.629969 39 H 13.379759 12.609996 11.553358 5.821204 3.491284 40 H 12.672717 11.249874 10.561315 4.855790 3.492933 41 H 10.215278 8.838097 8.121271 2.471657 5.649576 42 H 4.206875 2.499571 2.052584 4.768016 11.974276 43 H 3.976662 3.231294 2.076979 4.542184 11.801098 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563797 0.000000 16 C 4.365923 3.996518 3.598224 2.565561 1.398677 17 C 4.874002 5.004514 4.741063 3.835808 2.398103 18 C 5.270303 5.757651 5.120949 4.365376 2.801596 19 C 5.105958 5.599883 4.452516 3.869122 2.433917 20 C 4.557789 4.674553 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492087 1.479092 2.432379 22 C 6.832791 5.511586 3.558639 2.568485 3.623114 23 C 8.806765 7.150876 5.608735 4.726774 5.850209 24 C 9.018021 7.588907 5.663295 4.791093 5.769565 25 C 10.383199 9.014009 6.984062 6.162054 7.047033 26 C 11.483562 9.973615 8.098775 7.293740 8.254238 27 C 12.752004 11.297915 9.336218 8.555081 9.452092 28 C 13.025025 11.745196 9.600080 8.841482 9.607136 29 C 12.072577 10.949559 8.686538 7.940469 8.598332 30 C 10.728832 9.580170 7.345162 6.566662 7.266911 31 C 14.399541 13.153291 10.973189 10.236595 10.961714 32 H 1.081832 3.133811 4.456764 5.287653 4.952567 33 H 3.149742 1.080257 2.848565 3.379699 4.186240 34 H 4.510360 3.770173 3.836840 2.794749 2.180994 35 H 6.058942 6.715663 6.196105 5.450860 3.887393 36 H 5.965131 5.257543 2.898515 2.195695 2.671527 37 H 9.627630 7.863192 6.518321 5.672258 6.813098 38 H 11.450088 9.803034 8.139347 7.338537 8.390966 39 H 13.614270 12.077152 10.213862 9.440726 10.382339 40 H 12.469257 11.495536 9.142856 8.436445 8.971719 41 H 10.032955 9.047038 6.716689 5.959250 6.533976 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550476 4.681609 4.983569 4.278507 3.001580 22 C 4.499922 5.668774 6.090593 5.496078 4.297561 23 C 6.443774 7.635973 8.236308 7.802393 6.666587 24 C 6.553981 7.637300 8.006585 7.404598 6.311719 25 C 7.861110 8.855471 9.105991 8.442816 7.428714 26 C 8.979245 10.010480 10.355279 9.762049 8.738462 27 C 10.206562 11.174959 11.429554 10.791923 9.825487 28 C 10.447734 11.314656 11.399038 10.667011 9.783467 29 C 9.510875 10.313168 10.282487 9.478825 8.638424 30 C 8.184694 9.044018 9.080685 8.295735 7.386430 31 C 11.808043 12.627129 12.650790 11.898855 11.068157 32 H 5.022145 5.272518 5.522900 5.428704 5.117087 33 H 4.326488 5.477619 6.377167 6.269667 5.258941 34 H 1.083534 2.130932 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946942 4.857251 4.848329 3.905025 2.692914 37 H 7.302571 8.501442 9.180685 8.817277 7.695640 38 H 9.020627 10.120502 10.603114 10.099082 9.031811 39 H 11.085638 12.078513 12.393967 11.799244 10.821048 40 H 9.929219 10.633753 10.463091 9.594561 8.846508 41 H 7.523113 8.313510 8.235908 7.376961 6.508099 42 H 4.065664 5.020360 5.102616 4.185225 2.931018 43 H 4.462675 5.698483 6.162560 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556863 1.471237 0.000000 26 C 6.024020 4.730659 3.021031 2.508202 1.401752 27 C 7.223570 5.988948 4.406311 3.777449 2.421722 28 C 7.419167 6.334501 5.220161 4.265430 2.794417 29 C 6.476238 5.552761 4.974256 3.757488 2.422286 30 C 5.109646 4.168454 3.799156 2.478752 1.402557 31 C 8.799493 7.748785 6.624669 5.695299 4.224309 32 H 6.611445 7.815417 9.847634 10.014196 11.360389 33 H 4.654048 5.271183 6.595647 7.207334 8.651520 34 H 3.879030 4.603655 6.250444 6.590807 7.961100 35 H 6.020365 7.086593 9.181370 8.919287 9.958100 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241122 2.944463 38 H 6.206909 4.845778 2.715190 2.748222 2.168154 39 H 8.157891 6.876989 5.059205 4.653514 3.405155 40 H 6.958279 6.195205 5.919937 4.625466 3.406385 41 H 4.481706 3.781773 4.074660 2.669609 2.150343 42 H 2.694569 3.884273 6.082673 5.894709 7.090505 43 H 2.764278 3.470902 5.186847 5.365410 6.680068 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492316 13.744761 13.969753 12.973679 11.643773 33 H 9.496704 10.848699 11.411944 10.726925 9.359051 34 H 8.963600 10.245775 10.627411 9.804448 8.458997 35 H 11.203549 12.232496 12.149226 11.015974 9.868415 36 H 6.254936 7.328240 7.317983 6.226430 4.926343 37 H 2.887015 4.220747 5.270111 5.310317 4.321365 38 H 1.084418 2.129140 3.385679 3.877563 3.409897 39 H 2.147559 1.084334 2.159131 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291683 9.443249 9.555973 8.539653 7.252161 43 H 7.685630 8.936961 9.298543 8.492757 7.167825 31 32 33 34 35 31 C 0.000000 32 H 15.330642 0.000000 33 H 12.830327 4.165823 0.000000 34 H 12.014247 5.238754 3.876451 0.000000 35 H 13.357946 6.163873 7.358641 4.263466 0.000000 36 H 8.635850 6.801134 5.435130 4.512532 5.832777 37 H 6.601873 10.683932 7.201706 6.999924 10.110628 38 H 4.578028 12.488289 9.222556 8.875616 11.479514 39 H 2.673873 14.626088 11.561805 11.056288 13.198212 40 H 2.675617 13.320552 11.359742 10.323201 11.138703 41 H 4.594959 10.902154 8.938086 7.912134 9.009915 42 H 10.879802 4.589836 3.830850 4.538331 6.140699 43 H 10.673408 5.132858 2.757833 4.520977 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610174 2.214328 0.000000 39 H 8.328864 4.661464 2.450466 0.000000 40 H 6.550752 6.335736 4.962030 4.307555 0.000000 41 H 4.118715 4.806712 4.304431 4.960357 2.477848 42 H 2.674339 7.055750 8.462848 10.374504 8.879908 43 H 3.312453 6.014286 7.645671 9.756680 9.027402 41 42 43 41 H 0.000000 42 H 6.516951 0.000000 43 H 6.661054 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149171 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6052294358 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000052 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 3.33D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1905 1861. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2997 857. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000440 -0.000000045 -0.000000133 2 9 -0.000001394 0.000000990 0.000000598 3 9 0.000000205 -0.000000135 -0.000000078 4 8 -0.000000950 -0.000000074 -0.000000218 5 1 -0.000000988 0.000000220 0.000000008 6 7 -0.000001729 -0.000000614 -0.000000797 7 7 -0.000000912 -0.000000550 -0.000000674 8 7 -0.000000950 -0.000000585 -0.000000658 9 7 0.000000487 -0.000000009 0.000000077 10 7 0.000002658 0.000000205 0.000000649 11 6 -0.000001388 -0.000000589 -0.000000739 12 6 -0.000001437 -0.000000621 -0.000000767 13 6 -0.000000528 -0.000000525 -0.000000527 14 6 -0.000000537 -0.000000132 -0.000000179 15 6 -0.000000540 0.000000214 0.000000060 16 6 -0.000000947 0.000000468 0.000000242 17 6 -0.000000982 0.000000701 0.000000449 18 6 -0.000000590 0.000000739 0.000000513 19 6 -0.000000144 0.000000467 0.000000383 20 6 -0.000000141 0.000000176 0.000000140 21 6 -0.000000033 -0.000000079 -0.000000082 22 6 0.000000040 -0.000000036 -0.000000054 23 6 -0.000000006 -0.000000007 -0.000000000 24 6 0.000000480 0.000000016 0.000000115 25 6 0.000000939 0.000000050 0.000000202 26 6 0.000000943 0.000000044 0.000000203 27 6 0.000001375 0.000000128 0.000000326 28 6 0.000001828 0.000000146 0.000000448 29 6 0.000001838 0.000000099 0.000000464 30 6 0.000001396 0.000000090 0.000000330 31 6 0.000002321 0.000000126 0.000000447 32 1 -0.000001487 -0.000000609 -0.000000774 33 1 -0.000001561 -0.000000583 -0.000000779 34 1 -0.000001282 0.000000474 0.000000180 35 1 -0.000000609 0.000000974 0.000000715 36 1 0.000000307 -0.000000105 -0.000000027 37 1 -0.000000109 -0.000000001 -0.000000013 38 1 0.000000605 0.000000016 0.000000118 39 1 0.000001391 0.000000082 0.000000308 40 1 0.000002186 0.000000146 0.000000504 41 1 0.000001392 0.000000089 0.000000311 42 1 -0.000000183 -0.000000621 -0.000000563 43 1 -0.000000524 -0.000000743 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002658 RMS 0.000000754 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 0.000000010 Search for a local minimum. Step number 117 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 117 DE= -6.73D-11 DEPred=-8.70D-12 R= 7.73D+00 Trust test= 7.73D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00359 0.00493 0.00683 0.00969 Eigenvalues --- 0.01148 0.01486 0.01529 0.01703 0.01788 Eigenvalues --- 0.01823 0.01858 0.01899 0.02056 0.02065 Eigenvalues --- 0.02099 0.02125 0.02132 0.02153 0.02171 Eigenvalues --- 0.02175 0.02185 0.02202 0.02225 0.02239 Eigenvalues --- 0.02323 0.02415 0.02436 0.02473 0.02506 Eigenvalues --- 0.02527 0.04122 0.04644 0.04905 0.05354 Eigenvalues --- 0.05499 0.06230 0.06372 0.07065 0.07253 Eigenvalues --- 0.07487 0.08396 0.09367 0.11584 0.12715 Eigenvalues --- 0.14849 0.15664 0.15849 0.15914 0.15991 Eigenvalues --- 0.15998 0.16006 0.16013 0.16048 0.16110 Eigenvalues --- 0.16182 0.16378 0.18685 0.21157 0.22015 Eigenvalues --- 0.22561 0.23001 0.23091 0.23528 0.23802 Eigenvalues --- 0.23953 0.24265 0.24300 0.24750 0.25018 Eigenvalues --- 0.25185 0.25305 0.25531 0.25798 0.26338 Eigenvalues --- 0.27510 0.28532 0.31712 0.33561 0.34358 Eigenvalues --- 0.34509 0.34518 0.35005 0.35223 0.35326 Eigenvalues --- 0.35359 0.35409 0.35443 0.35590 0.35806 Eigenvalues --- 0.35845 0.36035 0.36252 0.36464 0.39198 Eigenvalues --- 0.40048 0.40709 0.41199 0.41835 0.42392 Eigenvalues --- 0.42859 0.43798 0.44913 0.45557 0.45703 Eigenvalues --- 0.46508 0.46563 0.46880 0.47245 0.48616 Eigenvalues --- 0.49308 0.50437 0.51459 0.52085 0.52189 Eigenvalues --- 0.53238 0.53991 0.54318 0.55693 0.57061 Eigenvalues --- 0.59889 0.66492 1.26474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-8.57720097D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74196 0.25804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 -0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18046 R3 2.54885 0.00000 0.00000 -0.00000 0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 -0.00000 0.00000 -0.00000 2.66092 R7 2.56884 0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 0.00000 -0.00000 0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 -0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 -0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 -0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 -0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 -0.00000 0.00000 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0.00000 0.00000 0.06789 D59 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 -0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 -0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 0.00000 -0.00000 0.00000 3.06469 D70 -0.03856 -0.00000 0.00000 -0.00000 -0.00000 -0.03856 D71 0.07741 -0.00000 0.00000 0.00000 0.00000 0.07741 D72 -3.12300 -0.00000 0.00000 0.00000 0.00000 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01496 -0.00000 0.00000 0.00000 0.00000 0.01496 D75 0.00353 0.00000 -0.00000 -0.00000 -0.00000 0.00353 D76 3.13518 -0.00000 0.00000 -0.00000 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0.00000 -0.00408 D95 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13904 0.00000 0.00000 -0.00000 0.00000 3.13904 D98 -0.00213 -0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 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=-8.948986D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190303 5.354455 7.722097 2 9 0 -0.344024 7.429760 1.434631 3 9 0 2.934373 10.161149 4.812041 4 8 0 2.704718 5.928745 5.037168 5 1 0 1.758430 5.737536 4.980427 6 7 0 5.193133 6.072008 1.651737 7 7 0 4.919342 8.139145 2.531000 8 7 0 4.746134 7.191238 3.479992 9 7 0 1.870576 7.727008 8.747129 10 7 0 -0.083992 9.144922 15.957687 11 6 0 5.185162 7.417358 1.457156 12 6 0 4.908825 5.969113 2.937705 13 6 0 4.398262 7.547545 4.833167 14 6 0 2.893250 7.321125 5.129242 15 6 0 2.002714 8.103239 4.109093 16 6 0 1.188287 7.402110 3.213870 17 6 0 0.434953 8.117576 2.294481 18 6 0 0.419833 9.513663 2.277664 19 6 0 1.253674 10.206733 3.140484 20 6 0 2.034996 9.495755 4.012572 21 6 0 2.540039 7.843622 6.467132 22 6 0 2.190757 7.122119 7.591763 23 6 0 1.766287 5.502501 9.344090 24 6 0 1.638440 6.849371 9.728967 25 6 0 1.271643 7.319078 11.074097 26 6 0 1.088799 6.426553 12.139402 27 6 0 0.740118 6.891739 13.397801 28 6 0 0.569731 8.267104 13.607342 29 6 0 0.752367 9.169078 12.548994 30 6 0 1.100453 8.693416 11.295581 31 6 0 0.209335 8.751043 14.903688 32 1 0 5.387068 7.879769 0.500197 33 1 0 4.812971 5.058652 3.511141 34 1 0 1.162590 6.319516 3.176752 35 1 0 -0.287934 10.011813 1.614679 36 1 0 2.549587 8.921494 6.592728 37 1 0 1.620500 4.619409 9.951621 38 1 0 1.220832 5.359259 12.000068 39 1 0 0.600729 6.196377 14.218059 40 1 0 0.620403 10.232800 12.714088 41 1 0 1.242903 9.383005 10.471306 42 1 0 4.653379 8.595550 4.974115 43 1 0 4.975051 6.932546 5.528044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089565 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793434 4.952388 4.244605 0.000000 5 H 2.801788 4.456076 4.580344 0.967078 0.000000 6 N 6.810370 5.705325 5.640088 4.204031 4.794709 7 N 6.492275 5.422939 3.637547 4.008904 4.664632 8 N 5.282187 5.490911 3.725211 2.861131 3.645673 9 N 2.604213 7.646270 4.747803 4.206347 4.261293 10 N 9.346925 14.626297 11.591750 11.720854 11.640662 11 C 7.243910 5.529246 4.883615 4.602723 5.194010 12 C 5.537018 5.655542 4.998476 3.044251 3.761826 13 C 4.246250 5.835512 2.995721 2.351643 3.204143 14 C 3.329388 4.913440 2.857979 1.408100 1.953898 15 C 4.543655 3.621257 2.365822 2.466284 2.532874 16 C 5.051834 2.348283 3.635280 2.791913 2.493309 17 C 6.338383 1.348791 4.094069 4.179132 3.824982 18 C 7.076399 2.374202 3.628390 5.068254 4.832795 19 C 6.738921 3.629622 2.370850 4.899401 4.859413 20 C 5.561930 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815081 2.875024 2.395552 2.693845 22 C 1.772462 6.665587 4.185156 2.866052 2.987148 23 C 1.683024 8.409952 6.603552 4.428535 4.369995 24 C 2.562588 8.547692 6.068236 4.898723 4.878443 25 C 3.992441 9.774556 7.074983 6.358557 6.314352 26 C 4.677103 10.846730 8.428736 7.300736 7.223162 27 C 6.056393 12.024237 9.445585 8.642176 8.556946 28 C 6.763571 12.235644 9.302487 9.136409 9.068372 29 C 6.318065 11.302937 8.099741 8.410646 8.370833 30 C 5.010611 10.045978 6.895926 7.027432 7.003665 31 C 8.187570 13.545017 10.547776 10.561275 10.485801 32 H 8.291704 5.824182 5.460074 5.620107 6.150500 33 H 4.969711 6.043893 5.590791 2.744185 3.456863 34 H 4.758960 2.556856 4.535584 2.447858 1.986699 35 H 8.070514 2.588930 4.541881 6.110715 5.812513 36 H 3.758767 6.099526 2.203554 3.376445 3.655548 37 H 2.415729 9.181316 7.671534 5.200167 5.097254 38 H 4.386449 10.879532 8.812610 7.142003 7.050351 39 H 6.740409 12.877493 10.470840 9.422694 9.321193 40 H 7.154216 11.662475 8.234194 9.044576 9.017317 41 H 4.968393 9.380565 5.957673 6.602929 6.610973 42 H 4.911501 6.233863 2.330740 3.303499 4.068048 43 H 3.880601 6.730216 3.885988 2.530413 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007684 6.935784 6.024833 0.000000 10 N 15.554776 14.363873 13.521829 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014117 15.524621 12 C 1.321034 2.207841 1.346899 6.787530 14.301535 13 C 3.595904 2.433411 1.441892 4.662671 12.099469 14 C 4.352332 3.394859 2.483964 3.781496 11.377408 15 C 4.510352 3.316381 2.958694 4.655147 12.075952 16 C 4.499803 3.863976 3.574013 5.584624 12.925206 17 C 5.218979 4.490673 4.566160 6.621950 13.711598 18 C 5.917869 4.711588 5.055307 6.866642 13.694262 19 C 5.901835 4.252471 4.626635 6.161500 12.930487 20 C 5.222013 3.514954 3.597876 5.056830 12.136678 21 C 5.776293 4.608856 3.770341 2.379110 9.932247 22 C 6.738020 5.838737 4.841631 1.342862 8.902521 23 C 8.440374 7.956875 6.791095 2.305574 7.773700 24 C 8.858995 8.014897 6.987441 1.337213 6.858080 25 C 10.281738 9.325381 8.352177 2.437192 5.387105 26 C 11.267759 10.484628 9.431131 3.716164 4.831590 27 C 12.588539 11.709368 10.700505 4.858432 3.508419 28 C 13.005029 11.900456 11.007409 5.060194 2.592689 29 C 12.168092 10.898837 10.104891 4.217124 3.509881 30 C 10.799330 9.576482 8.753911 2.832250 4.831356 31 C 14.409361 13.252999 12.390172 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445884 33 H 2.151464 3.234414 2.133861 6.572167 13.985504 34 H 4.316504 4.223888 3.700492 5.788902 13.148733 35 H 6.750225 5.609122 6.064394 7.794315 14.370628 36 H 6.286597 4.767121 4.184224 2.555249 9.730782 37 H 9.152149 8.850792 7.633209 3.342231 7.710926 38 H 11.107436 10.538975 9.400829 4.075538 5.629969 39 H 13.379765 12.610001 11.553364 5.821204 3.491284 40 H 12.672713 11.249869 10.561311 4.855789 3.492933 41 H 10.215274 8.838091 8.121265 2.471656 5.649576 42 H 4.206875 2.499571 2.052584 4.768017 11.974278 43 H 3.976662 3.231294 2.076979 4.542185 11.801101 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791059 2.563539 1.563797 0.000000 16 C 4.365924 3.996518 3.598224 2.565561 1.398677 17 C 4.874003 5.004514 4.741063 3.835808 2.398103 18 C 5.270303 5.757651 5.120949 4.365376 2.801596 19 C 5.105958 5.599882 4.452516 3.869122 2.433917 20 C 4.557788 4.674553 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492087 1.479092 2.432379 22 C 6.832791 5.511586 3.558640 2.568485 3.623113 23 C 8.806766 7.150878 5.608737 4.726774 5.850208 24 C 9.018022 7.588908 5.663296 4.791093 5.769564 25 C 10.383200 9.014010 6.984064 6.162054 7.047031 26 C 11.483565 9.973620 8.098780 7.293741 8.254234 27 C 12.752008 11.297919 9.336223 8.555082 9.452089 28 C 13.025026 11.745197 9.600081 8.841482 9.607134 29 C 12.072575 10.949558 8.686536 7.940468 8.598332 30 C 10.728830 9.580168 7.345159 6.566661 7.266911 31 C 14.399542 13.153292 10.973190 10.236594 10.961712 32 H 1.081832 3.133811 4.456764 5.287653 4.952567 33 H 3.149742 1.080257 2.848565 3.379699 4.186240 34 H 4.510360 3.770173 3.836840 2.794749 2.180994 35 H 6.058943 6.715663 6.196105 5.450860 3.887393 36 H 5.965131 5.257543 2.898515 2.195695 2.671526 37 H 9.627631 7.863193 6.518322 5.672258 6.813098 38 H 11.450095 9.803042 8.139356 7.338539 8.390962 39 H 13.614275 12.077158 10.213869 9.440726 10.382335 40 H 12.469253 11.495532 9.142851 8.436443 8.971719 41 H 10.032950 9.047033 6.716682 5.959249 6.533978 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550476 4.681608 4.983568 4.278507 3.001580 22 C 4.499921 5.668773 6.090592 5.496077 4.297560 23 C 6.443772 7.635971 8.236306 7.802391 6.666586 24 C 6.553979 7.637297 8.006583 7.404596 6.311718 25 C 7.861107 8.855467 9.105988 8.442813 7.428712 26 C 8.979239 10.010472 10.355271 9.762043 8.738459 27 C 10.206556 11.174950 11.429546 10.791918 9.825484 28 C 10.447730 11.314652 11.399034 10.667008 9.783465 29 C 9.510875 10.313169 10.282487 9.478824 8.638424 30 C 8.184695 9.044019 9.080686 8.295735 7.386429 31 C 11.808040 12.627125 12.650785 11.898851 11.068154 32 H 5.022146 5.272518 5.522900 5.428704 5.117087 33 H 4.326488 5.477619 6.377167 6.269667 5.258941 34 H 1.083534 2.130932 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946941 4.857251 4.848329 3.905025 2.692914 37 H 7.302569 8.501440 9.180683 8.817276 7.695639 38 H 9.020619 10.120490 10.603103 10.099075 9.031808 39 H 11.085630 12.078501 12.393956 11.799236 10.821044 40 H 9.929221 10.633756 10.463094 9.594562 8.846507 41 H 7.523118 8.313517 8.235914 7.376964 6.508100 42 H 4.065664 5.020360 5.102616 4.185225 2.931017 43 H 4.462676 5.698483 6.162560 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527178 2.224205 1.406604 0.000000 25 C 4.807088 3.606967 2.556863 1.471237 0.000000 26 C 6.024021 4.730660 3.021031 2.508202 1.401752 27 C 7.223570 5.988948 4.406311 3.777449 2.421722 28 C 7.419167 6.334501 5.220162 4.265430 2.794417 29 C 6.476237 5.552760 4.974257 3.757488 2.422286 30 C 5.109645 4.168453 3.799157 2.478752 1.402557 31 C 8.799492 7.748785 6.624670 5.695299 4.224309 32 H 6.611445 7.815418 9.847635 10.014197 11.360390 33 H 4.654048 5.271183 6.595648 7.207335 8.651521 34 H 3.879029 4.603654 6.250443 6.590805 7.961098 35 H 6.020364 7.086591 9.181368 8.919284 9.958096 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241122 2.944463 38 H 6.206910 4.845779 2.715190 2.748223 2.168154 39 H 8.157892 6.876990 5.059206 4.653514 3.405155 40 H 6.958278 6.195204 5.919938 4.625466 3.406385 41 H 4.481704 3.781772 4.074660 2.669609 2.150343 42 H 2.694569 3.884274 6.082675 5.894711 7.090507 43 H 2.764278 3.470903 5.186850 5.365413 6.680071 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429893 2.452390 3.716967 32 H 12.492320 13.744764 13.969754 12.973677 11.643771 33 H 9.496710 10.848704 11.411946 10.726923 9.359049 34 H 8.963594 10.245769 10.627407 9.804449 8.458998 35 H 11.203539 12.232486 12.149220 11.015974 9.868416 36 H 6.254937 7.328240 7.317982 6.226428 4.926341 37 H 2.887015 4.220747 5.270113 5.310319 4.321367 38 H 1.084418 2.129140 3.385679 3.877563 3.409897 39 H 2.147559 1.084334 2.159131 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291689 9.443255 9.555975 8.539650 7.252157 43 H 7.685639 8.936969 9.298546 8.492755 7.167821 31 32 33 34 35 31 C 0.000000 32 H 15.330642 0.000000 33 H 12.830328 4.165823 0.000000 34 H 12.014244 5.238755 3.876451 0.000000 35 H 13.357940 6.163873 7.358641 4.263466 0.000000 36 H 8.635849 6.801134 5.435129 4.512532 5.832777 37 H 6.601875 10.683932 7.201707 6.999922 10.110625 38 H 4.578027 12.488296 9.222565 8.875607 11.479500 39 H 2.673873 14.626093 11.561812 11.056280 13.198199 40 H 2.675617 13.320548 11.359738 10.323204 11.138707 41 H 4.594959 10.902149 8.938082 7.912138 9.009922 42 H 10.879803 4.589836 3.830850 4.538331 6.140699 43 H 10.673410 5.132858 2.757833 4.520978 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610176 2.214327 0.000000 39 H 8.328865 4.661465 2.450465 0.000000 40 H 6.550750 6.335738 4.962029 4.307554 0.000000 41 H 4.118711 4.806713 4.304431 4.960357 2.477848 42 H 2.674338 7.055751 8.462858 10.374512 8.879902 43 H 3.312453 6.014288 7.645684 9.756691 9.027395 41 42 43 41 H 0.000000 42 H 6.516942 0.000000 43 H 6.661045 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149170 0.0583585 0.0551927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6052752021 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.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 4.00D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2908 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 4.15D-15 for 1713 222. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000451 -0.000000057 -0.000000097 2 9 -0.000001389 0.000000991 0.000000601 3 9 0.000000220 -0.000000116 -0.000000060 4 8 -0.000000944 -0.000000066 -0.000000217 5 1 -0.000000999 0.000000213 0.000000005 6 7 -0.000001726 -0.000000615 -0.000000808 7 7 -0.000000909 -0.000000567 -0.000000664 8 7 -0.000000961 -0.000000582 -0.000000641 9 7 0.000000492 -0.000000060 0.000000094 10 7 0.000002670 0.000000189 0.000000613 11 6 -0.000001387 -0.000000594 -0.000000744 12 6 -0.000001434 -0.000000595 -0.000000774 13 6 -0.000000523 -0.000000532 -0.000000533 14 6 -0.000000532 -0.000000114 -0.000000165 15 6 -0.000000520 0.000000157 0.000000079 16 6 -0.000000954 0.000000473 0.000000230 17 6 -0.000000991 0.000000694 0.000000447 18 6 -0.000000622 0.000000656 0.000000484 19 6 -0.000000156 0.000000643 0.000000363 20 6 -0.000000123 0.000000108 0.000000159 21 6 -0.000000042 -0.000000101 -0.000000052 22 6 0.000000036 -0.000000007 -0.000000034 23 6 -0.000000005 0.000000005 -0.000000027 24 6 0.000000485 0.000000053 0.000000070 25 6 0.000000944 0.000000043 0.000000201 26 6 0.000000961 0.000000054 0.000000172 27 6 0.000001407 0.000000018 0.000000299 28 6 0.000001847 0.000000114 0.000000386 29 6 0.000001840 0.000000164 0.000000365 30 6 0.000001391 0.000000062 0.000000298 31 6 0.000002259 0.000000209 0.000000658 32 1 -0.000001486 -0.000000609 -0.000000776 33 1 -0.000001562 -0.000000589 -0.000000775 34 1 -0.000001282 0.000000475 0.000000181 35 1 -0.000000603 0.000000980 0.000000713 36 1 0.000000307 -0.000000111 -0.000000032 37 1 -0.000000105 0.000000016 -0.000000026 38 1 0.000000613 0.000000029 0.000000129 39 1 0.000001398 0.000000084 0.000000331 40 1 0.000002170 0.000000163 0.000000517 41 1 0.000001377 0.000000084 0.000000321 42 1 -0.000000183 -0.000000623 -0.000000563 43 1 -0.000000527 -0.000000739 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002670 RMS 0.000000754 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 0.000000021 Search for a local minimum. Step number 118 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 118 Trust test= 0.00D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00050 0.00313 0.00495 0.00670 0.00969 Eigenvalues --- 0.01147 0.01486 0.01528 0.01702 0.01789 Eigenvalues --- 0.01821 0.01849 0.01904 0.02057 0.02065 Eigenvalues --- 0.02098 0.02126 0.02132 0.02157 0.02171 Eigenvalues --- 0.02175 0.02189 0.02202 0.02230 0.02245 Eigenvalues --- 0.02323 0.02412 0.02437 0.02473 0.02506 Eigenvalues --- 0.02526 0.04132 0.04642 0.04892 0.05327 Eigenvalues --- 0.05493 0.06212 0.06365 0.07057 0.07163 Eigenvalues --- 0.07490 0.08396 0.09372 0.11584 0.12698 Eigenvalues --- 0.14763 0.15676 0.15855 0.15912 0.15993 Eigenvalues --- 0.15999 0.16006 0.16014 0.16049 0.16112 Eigenvalues --- 0.16192 0.16356 0.18656 0.21200 0.22013 Eigenvalues --- 0.22560 0.22995 0.23080 0.23531 0.23801 Eigenvalues --- 0.23949 0.24264 0.24296 0.24760 0.25025 Eigenvalues --- 0.25180 0.25304 0.25535 0.25800 0.26351 Eigenvalues --- 0.27505 0.28527 0.31717 0.33559 0.34362 Eigenvalues --- 0.34512 0.34519 0.35005 0.35223 0.35326 Eigenvalues --- 0.35359 0.35405 0.35443 0.35590 0.35810 Eigenvalues --- 0.35848 0.36034 0.36261 0.36483 0.39185 Eigenvalues --- 0.40066 0.40651 0.41213 0.41845 0.42392 Eigenvalues --- 0.42856 0.43791 0.44930 0.45562 0.45701 Eigenvalues --- 0.46512 0.46563 0.46879 0.47244 0.48640 Eigenvalues --- 0.49317 0.50391 0.51453 0.52015 0.52182 Eigenvalues --- 0.53240 0.53999 0.54306 0.55701 0.57060 Eigenvalues --- 0.59890 0.66494 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-6.69204737D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.02121024D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18046 -0.00000 0.00000 -0.00000 -0.00000 3.18045 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 -0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 -0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 -0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 -0.00000 -0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 -0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04423 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R35 2.78023 -0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 -0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 0.00000 0.00000 0.00000 0.00000 2.64870 R41 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R42 2.65034 0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 -0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 -0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 0.00000 0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 -0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 -0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 -0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93389 -0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93150 A26 1.85189 -0.00000 0.00000 0.00001 0.00001 1.85190 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 0.00000 0.00000 -0.00000 -0.00000 2.05914 A30 2.07354 0.00000 0.00000 0.00000 0.00000 2.07354 A31 2.13718 -0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 -0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 A34 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08973 A35 2.12882 0.00000 0.00000 0.00000 0.00000 2.12882 A36 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A37 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 -0.00000 0.00000 -0.00000 -0.00000 2.14214 A39 2.07150 -0.00000 0.00000 -0.00000 -0.00000 2.07150 A40 2.04603 -0.00000 0.00000 -0.00000 -0.00000 2.04603 A41 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A42 2.15132 0.00000 0.00000 0.00000 0.00000 2.15132 A43 2.22992 -0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 A45 2.01183 0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 0.00000 0.00000 0.00000 0.00000 1.96698 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A49 1.95070 0.00000 0.00000 0.00000 0.00000 1.95070 A50 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A51 2.23415 -0.00000 0.00000 -0.00000 -0.00000 2.23415 A52 1.99518 0.00000 0.00000 0.00000 0.00000 1.99519 A53 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A54 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 A55 2.12243 -0.00000 0.00000 -0.00000 -0.00000 2.12243 A56 2.08019 -0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A58 2.10488 0.00000 0.00000 -0.00000 -0.00000 2.10488 A59 2.10963 0.00000 0.00000 -0.00000 -0.00000 2.10963 A60 2.06866 -0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A63 2.09503 -0.00000 0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09720 A65 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A70 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 -0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 -0.00000 0.00000 0.00000 0.00000 2.09744 A73 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08056 -0.00000 0.00000 -0.00000 -0.00000 3.08055 D3 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D4 3.13673 0.00000 0.00000 -0.00001 -0.00001 3.13672 D5 -2.88444 0.00000 0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78185 -0.00000 0.00000 -0.00001 -0.00001 -0.78186 D7 1.29855 0.00000 0.00000 0.00000 0.00000 1.29855 D8 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D9 3.13606 -0.00000 0.00000 0.00000 0.00000 3.13606 D10 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D11 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D12 -0.00379 -0.00000 0.00000 -0.00000 -0.00000 -0.00379 D13 -3.11438 -0.00000 0.00000 -0.00000 -0.00000 -3.11439 D14 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D15 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D17 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D18 3.11281 0.00000 0.00000 0.00000 0.00000 3.11282 D19 -0.03058 0.00000 0.00000 0.00000 0.00000 -0.03058 D20 1.78150 0.00000 0.00000 -0.00000 -0.00000 1.78150 D21 -0.33489 0.00000 0.00000 -0.00000 -0.00000 -0.33489 D22 -2.41204 0.00000 0.00000 -0.00000 -0.00000 -2.41204 D23 -1.32248 0.00000 0.00000 -0.00000 -0.00000 -1.32248 D24 2.84432 -0.00000 0.00000 -0.00000 -0.00000 2.84432 D25 0.76717 0.00000 0.00000 -0.00000 -0.00000 0.76717 D26 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D27 -3.07963 0.00000 0.00000 0.00001 0.00001 -3.07963 D28 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00883 D29 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 1.14124 -0.00000 0.00000 -0.00001 -0.00001 1.14124 D31 -0.97579 -0.00000 0.00000 -0.00000 -0.00000 -0.97580 D32 -3.02513 -0.00000 0.00000 -0.00001 -0.00001 -3.02514 D33 -3.05035 0.00000 0.00000 -0.00000 -0.00000 -3.05036 D34 1.11580 -0.00000 0.00000 -0.00000 -0.00000 1.11579 D35 -0.93354 -0.00000 0.00000 -0.00001 -0.00001 -0.93355 D36 -0.96168 0.00000 0.00000 -0.00000 -0.00000 -0.96169 D37 -3.07872 -0.00000 0.00000 -0.00000 -0.00000 -3.07872 D38 1.15513 0.00000 0.00000 -0.00001 -0.00001 1.15512 D39 -0.04201 0.00000 0.00000 -0.00001 -0.00001 -0.04201 D40 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12982 D41 2.00260 -0.00000 0.00000 -0.00001 -0.00001 2.00260 D42 -1.08520 -0.00000 0.00000 -0.00001 -0.00001 -1.08521 D43 -2.18309 -0.00000 0.00000 -0.00001 -0.00001 -2.18309 D44 1.01230 -0.00000 0.00000 -0.00001 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-3.10966 0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 -0.00000 0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 -0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 0.00000 0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 0.00000 0.00000 0.00000 -0.03856 D71 0.07741 0.00000 0.00000 -0.00001 -0.00001 0.07740 D72 -3.12300 0.00000 0.00000 -0.00001 -0.00001 -3.12301 D73 -3.06783 0.00000 0.00000 -0.00000 -0.00000 -3.06783 D74 0.01496 0.00000 0.00000 -0.00001 -0.00001 0.01495 D75 0.00353 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13073 -0.00000 0.00000 0.00001 0.00001 -3.13072 D78 0.00091 0.00000 0.00000 0.00001 0.00001 0.00092 D79 -3.08425 0.00000 0.00000 0.00011 0.00011 -3.08414 D80 0.05765 0.00000 0.00000 0.00010 0.00010 0.05775 D81 0.06785 0.00000 0.00000 0.00011 0.00011 0.06796 D82 -3.07344 0.00000 0.00000 0.00011 0.00011 -3.07333 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 0.00000 0.00000 0.00001 0.00001 0.00763 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13428 0.00000 0.00000 0.00001 0.00001 -3.13427 D87 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13599 -0.00000 0.00000 -0.00001 -0.00001 3.13598 D94 -0.00408 -0.00000 0.00000 -0.00001 -0.00001 -0.00409 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000451 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.307720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190254 5.354460 7.722086 2 9 0 -0.343990 7.429810 1.434576 3 9 0 2.934381 10.161154 4.812048 4 8 0 2.704674 5.928752 5.037161 5 1 0 1.758384 5.737555 4.980412 6 7 0 5.193137 6.071970 1.651768 7 7 0 4.919358 8.139114 2.531018 8 7 0 4.746127 7.191213 3.480012 9 7 0 1.870556 7.727014 8.747128 10 7 0 -0.083948 9.144901 15.957710 11 6 0 5.185184 7.417319 1.457180 12 6 0 4.908810 5.969083 2.937732 13 6 0 4.398243 7.547529 4.833181 14 6 0 2.893223 7.321130 5.129238 15 6 0 2.002712 8.103256 4.109079 16 6 0 1.188292 7.402138 3.213841 17 6 0 0.434980 8.117614 2.294442 18 6 0 0.419876 9.513702 2.277628 19 6 0 1.253710 10.206761 3.140463 20 6 0 2.035010 9.495772 4.012562 21 6 0 2.540009 7.843627 6.467128 22 6 0 2.190724 7.122125 7.591758 23 6 0 1.766252 5.502506 9.344083 24 6 0 1.638422 6.849376 9.728965 25 6 0 1.271640 7.319079 11.074100 26 6 0 1.088925 6.426558 12.139431 27 6 0 0.740255 6.891739 13.397836 28 6 0 0.569752 8.267094 13.607355 29 6 0 0.752262 9.169062 12.548981 30 6 0 1.100337 8.693406 11.295562 31 6 0 0.209369 8.751027 14.903706 32 1 0 5.387108 7.879724 0.500222 33 1 0 4.812937 5.058626 3.511171 34 1 0 1.162584 6.319545 3.176719 35 1 0 -0.287873 10.011862 1.614630 36 1 0 2.549565 8.921500 6.592725 37 1 0 1.620452 4.619415 9.951612 38 1 0 1.221058 5.359275 12.000114 39 1 0 0.600967 6.196382 14.218115 40 1 0 0.620208 10.232775 12.714059 41 1 0 1.242689 9.382990 10.471267 42 1 0 4.653370 8.595532 4.974129 43 1 0 4.975015 6.932526 5.528067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089587 0.000000 3 F 5.668011 5.441991 0.000000 4 O 2.793431 4.952387 4.244605 0.000000 5 H 2.801793 4.456080 4.580342 0.967079 0.000000 6 N 6.810351 5.705320 5.640104 4.204028 4.794709 7 N 6.492264 5.422926 3.637564 4.008900 4.664630 8 N 5.282172 5.490904 3.725223 2.861128 3.645673 9 N 2.604214 7.646303 4.747801 4.206347 4.261299 10 N 9.346921 14.626366 11.591758 11.720854 11.640672 11 C 7.243896 5.529234 4.883634 4.602719 5.194009 12 C 5.536998 5.655538 4.998489 3.044248 3.761826 13 C 4.246237 5.835507 2.995725 2.351643 3.204144 14 C 3.329386 4.913439 2.857978 1.408100 1.953898 15 C 4.543662 3.621257 2.365822 2.466284 2.532875 16 C 5.051849 2.348284 3.635280 2.791913 2.493314 17 C 6.338401 1.348792 4.094069 4.179131 3.824986 18 C 7.076415 2.374202 3.628390 5.068254 4.832798 19 C 6.738932 3.629622 2.370850 4.899400 4.859414 20 C 5.561935 4.071100 1.375056 3.771191 3.890687 21 C 2.809484 5.815090 2.875021 2.395552 2.693845 22 C 1.772463 6.665608 4.185153 2.866051 2.987152 23 C 1.683024 8.409989 6.603550 4.428532 4.370003 24 C 2.562588 8.547733 6.068233 4.898721 4.878451 25 C 3.992440 9.774607 7.074983 6.358555 6.314361 26 C 4.677100 10.846828 8.428728 7.300733 7.223189 27 C 6.056390 12.024337 9.445581 8.642174 8.556970 28 C 6.763568 12.235706 9.302492 9.136408 9.068381 29 C 6.318064 11.302954 8.099755 8.410646 8.370827 30 C 5.010610 10.045984 6.895938 7.027432 7.003656 31 C 8.187567 13.545084 10.547783 10.561274 10.485811 32 H 8.291691 5.824167 5.460095 5.620103 6.150498 33 H 4.969687 6.043894 5.590800 2.744183 3.456865 34 H 4.758976 2.556857 4.535584 2.447857 1.986705 35 H 8.070533 2.588930 4.541881 6.110715 5.812516 36 H 3.758767 6.099533 2.203551 3.376445 3.655547 37 H 2.415731 9.181354 7.671532 5.200166 5.097263 38 H 4.386444 10.879663 8.812594 7.141998 7.050392 39 H 6.740405 12.877622 10.470832 9.422692 9.321228 40 H 7.154215 11.662462 8.234215 9.044577 9.017302 41 H 4.968393 9.380525 5.957694 6.602929 6.610947 42 H 4.911492 6.233855 2.330744 3.303500 4.068048 43 H 3.880580 6.730214 3.885989 2.530416 3.474852 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007674 6.935780 6.024824 0.000000 10 N 15.554759 14.363869 13.521814 7.604143 0.000000 11 C 1.359372 1.320901 2.082245 8.014113 15.524614 12 C 1.321034 2.207841 1.346899 6.787517 14.301513 13 C 3.595904 2.433411 1.441892 4.662659 12.099453 14 C 4.352333 3.394859 2.483964 3.781496 11.377411 15 C 4.510356 3.316382 2.958695 4.655161 12.075977 16 C 4.499800 3.863966 3.574007 5.584648 12.925247 17 C 5.218979 4.490665 4.566156 6.621979 13.711656 18 C 5.917875 4.711585 5.055307 6.866670 13.694324 19 C 5.901847 4.252477 4.626640 6.161521 12.930534 20 C 5.222024 3.514962 3.597882 5.056843 12.136706 21 C 5.776292 4.608858 3.770340 2.379110 9.932251 22 C 6.738011 5.838732 4.841623 1.342862 8.902523 23 C 8.440352 7.956861 6.791076 2.305574 7.773696 24 C 8.858977 8.014887 6.987424 1.337213 6.858080 25 C 10.281720 9.325371 8.352160 2.437193 5.387104 26 C 11.267714 10.484592 9.431085 3.716161 4.831591 27 C 12.588498 11.709337 10.700463 4.858430 3.508419 28 C 13.005011 11.900449 11.007393 5.060196 2.592690 29 C 12.168098 10.898856 10.104902 4.217129 3.509881 30 C 10.799339 9.576503 8.753925 2.832255 4.831356 31 C 14.409343 13.252994 12.390157 6.458452 1.162796 32 H 2.152128 2.100049 3.124748 8.966655 16.445882 33 H 2.151464 3.234414 2.133861 6.572149 13.985473 34 H 4.316494 4.223873 3.700482 5.788925 13.148772 35 H 6.750229 5.609117 6.064393 7.794348 14.370704 36 H 6.286601 4.767128 4.184228 2.555249 9.730788 37 H 9.152126 8.850778 7.633191 3.342231 7.710915 38 H 11.107367 10.538914 9.400758 4.075531 5.629971 39 H 13.379708 12.609954 11.553307 5.821202 3.491284 40 H 12.672737 11.249908 10.561341 4.855796 3.492933 41 H 10.215305 8.838138 8.121306 2.471666 5.649576 42 H 4.206875 2.499572 2.052584 4.768008 11.974266 43 H 3.976661 3.231294 2.076978 4.542161 11.801066 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329705 3.270065 1.550481 0.000000 15 C 4.198953 3.791063 2.563538 1.563796 0.000000 16 C 4.365917 3.996516 3.598220 2.565560 1.398677 17 C 4.873997 5.004514 4.741059 3.835807 2.398103 18 C 5.270305 5.757655 5.120947 4.365376 2.801596 19 C 5.105968 5.599890 4.452516 3.869121 2.433917 20 C 4.557800 4.674561 3.170794 2.590861 1.396230 21 C 5.681396 4.645619 2.492085 1.479092 2.432384 22 C 6.832786 5.511575 3.558630 2.568484 3.623123 23 C 8.806749 7.150853 5.608719 4.726772 5.850221 24 C 9.018010 7.588887 5.663279 4.791092 5.769579 25 C 10.383189 9.013988 6.984045 6.162054 7.047050 26 C 11.483529 9.973569 8.098731 7.293734 8.254265 27 C 12.751975 11.297872 9.336179 8.555077 9.452120 28 C 13.025017 11.745175 9.600064 8.841483 9.607157 29 C 12.072591 10.949560 8.686548 7.940475 8.598344 30 C 10.728846 9.580174 7.345174 6.566668 7.266918 31 C 14.399534 13.153270 10.973174 10.236596 10.961737 32 H 1.081832 3.133811 4.456764 5.287654 4.952570 33 H 3.149743 1.080257 2.848565 3.379699 4.186244 34 H 4.510346 3.770165 3.836834 2.794748 2.180994 35 H 6.058943 6.715666 6.196102 5.450860 3.887393 36 H 5.965138 5.257545 2.898517 2.195695 2.671529 37 H 9.627614 7.863169 6.518305 5.672257 6.813110 38 H 11.450034 9.802966 8.139280 7.338524 8.390998 39 H 13.614227 12.077095 10.213808 9.440719 10.382373 40 H 12.469287 11.495553 9.142884 8.436455 8.971725 41 H 10.032990 9.047064 6.716729 5.959262 6.533972 42 H 3.746991 3.333226 1.087780 2.178596 2.831367 43 H 4.105035 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550483 4.681616 4.983576 4.278512 3.001583 22 C 4.499937 5.668791 6.090610 5.496090 4.297568 23 C 6.443796 7.636001 8.236335 7.802411 6.666597 24 C 6.554007 7.637332 8.006617 7.404620 6.311731 25 C 7.861140 8.855510 9.106031 8.442845 7.428730 26 C 8.979298 10.010551 10.355349 9.762096 8.738487 27 C 10.206615 11.175031 11.429626 10.791974 9.825514 28 C 10.447769 11.314703 11.399088 10.667049 9.783490 29 C 9.510888 10.313185 10.282507 9.478844 8.638439 30 C 8.184701 9.044026 9.080697 8.295747 7.386440 31 C 11.808080 12.627180 12.650844 11.898895 11.068181 32 H 5.022138 5.272512 5.522902 5.428716 5.117099 33 H 4.326489 5.477623 6.377172 6.269675 5.258948 34 H 1.083534 2.130933 3.400386 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177758 3.378196 36 H 3.946946 4.857256 4.848334 3.905029 2.692916 37 H 7.302593 8.501471 9.180712 8.817295 7.695650 38 H 9.020696 10.120594 10.603202 10.099139 9.031838 39 H 11.085705 12.078604 12.394057 11.799305 10.821079 40 H 9.929218 10.633750 10.463092 9.594568 8.846518 41 H 7.523096 8.313486 8.235887 7.376951 6.508100 42 H 4.065658 5.020353 5.102610 4.185222 2.931016 43 H 4.462673 5.698481 6.162558 5.501762 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381071 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556861 1.471237 0.000000 26 C 6.024015 4.730656 3.021030 2.508201 1.401752 27 C 7.223566 5.988946 4.406308 3.777448 2.421722 28 C 7.419169 6.334501 5.220158 4.265429 2.794416 29 C 6.476245 5.552764 4.974252 3.757488 2.422286 30 C 5.109653 4.168457 3.799153 2.478752 1.402557 31 C 8.799495 7.748786 6.624665 5.695298 4.224309 32 H 6.611448 7.815414 9.847621 10.014188 11.360382 33 H 4.654043 5.271168 6.595618 7.207308 8.651492 34 H 3.879036 4.603670 6.250468 6.590832 7.961130 35 H 6.020373 7.086612 9.181402 8.919324 9.958148 36 H 1.085207 2.089158 4.457922 3.867800 4.927835 37 H 4.835572 3.486786 1.081757 2.241121 2.944458 38 H 6.206897 4.845771 2.715189 2.748220 2.168154 39 H 8.157886 6.876986 5.059204 4.653513 3.405155 40 H 6.958291 6.195211 5.919933 4.625466 3.406385 41 H 4.481719 3.781779 4.074656 2.669610 2.150343 42 H 2.694569 3.884268 6.082661 5.894696 7.090492 43 H 2.764272 3.470885 5.186819 5.365381 6.680036 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793278 2.430411 1.402502 0.000000 30 C 2.418852 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492288 13.744737 13.969749 12.973696 11.643790 33 H 9.496651 10.848648 11.411915 10.726918 9.359048 34 H 8.963654 10.245828 10.627444 9.804459 8.459002 35 H 11.203634 12.232585 12.149287 11.015998 9.868429 36 H 6.254930 7.328237 7.317987 6.226441 4.926354 37 H 2.887012 4.220741 5.270103 5.310308 4.321357 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412584 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398074 3.876026 3.396044 2.145502 1.084091 42 H 8.291639 9.443210 9.555961 8.539670 7.252182 43 H 7.685560 8.936896 9.298511 8.492760 7.167833 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830297 4.165823 0.000000 34 H 12.014282 5.238740 3.876448 0.000000 35 H 13.358012 6.163872 7.358646 4.263467 0.000000 36 H 8.635855 6.801143 5.435129 4.512536 5.832784 37 H 6.601864 10.683917 7.201677 6.999947 10.110660 38 H 4.578029 12.488240 9.222480 8.875688 11.479621 39 H 2.673873 14.626051 11.561740 11.056356 13.198323 40 H 2.675617 13.320585 11.359751 10.323197 11.138704 41 H 4.594959 10.902190 8.938106 7.912114 9.009890 42 H 10.879790 4.589836 3.830850 4.538324 6.140692 43 H 10.673376 5.132858 2.757832 4.520975 7.245363 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610161 2.214332 0.000000 39 H 8.328857 4.661461 2.450467 0.000000 40 H 6.550770 6.335725 4.962030 4.307555 0.000000 41 H 4.118736 4.806703 4.304431 4.960358 2.477848 42 H 2.674342 7.055738 8.462777 10.374448 8.879948 43 H 3.312450 6.014260 7.645567 9.756594 9.027429 41 42 43 41 H 0.000000 42 H 6.517006 0.000000 43 H 6.661101 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149178 0.0583585 0.0551925 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6047681813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000104 0.000058 -0.000033 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2322 1647. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2500 1747. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000405 -0.000000073 -0.000000162 2 9 -0.000001386 0.000001016 0.000000629 3 9 0.000000223 -0.000000097 -0.000000039 4 8 -0.000000949 -0.000000024 -0.000000184 5 1 -0.000001013 0.000000200 0.000000026 6 7 -0.000001798 -0.000000591 -0.000000831 7 7 -0.000000811 -0.000000548 -0.000000599 8 7 -0.000001114 -0.000000522 -0.000000653 9 7 0.000000477 0.000000034 0.000000060 10 7 0.000002679 0.000000193 0.000000622 11 6 -0.000001423 -0.000000665 -0.000000751 12 6 -0.000001282 -0.000000591 -0.000000778 13 6 -0.000000517 -0.000000580 -0.000000576 14 6 -0.000000397 -0.000000184 -0.000000262 15 6 -0.000000604 0.000000252 0.000000066 16 6 -0.000000993 0.000000433 0.000000237 17 6 -0.000000946 0.000000718 0.000000434 18 6 -0.000000550 0.000000855 0.000000594 19 6 -0.000000190 0.000000262 0.000000336 20 6 -0.000000170 0.000000238 0.000000031 21 6 -0.000000051 -0.000000011 -0.000000115 22 6 -0.000000033 -0.000000088 0.000000043 23 6 -0.000000028 0.000000015 0.000000017 24 6 0.000000513 -0.000000045 0.000000082 25 6 0.000000941 0.000000037 0.000000206 26 6 0.000000931 0.000000068 0.000000220 27 6 0.000001379 0.000000042 0.000000294 28 6 0.000001846 0.000000133 0.000000442 29 6 0.000001863 0.000000126 0.000000404 30 6 0.000001399 0.000000103 0.000000328 31 6 0.000002270 0.000000163 0.000000553 32 1 -0.000001498 -0.000000605 -0.000000763 33 1 -0.000001560 -0.000000596 -0.000000789 34 1 -0.000001272 0.000000480 0.000000173 35 1 -0.000000589 0.000000961 0.000000737 36 1 0.000000317 -0.000000079 -0.000000022 37 1 -0.000000121 -0.000000001 -0.000000015 38 1 0.000000594 0.000000007 0.000000128 39 1 0.000001378 0.000000087 0.000000308 40 1 0.000002201 0.000000161 0.000000520 41 1 0.000001407 0.000000087 0.000000324 42 1 -0.000000205 -0.000000623 -0.000000549 43 1 -0.000000512 -0.000000748 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002679 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000030 Search for a local minimum. Step number 119 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 119 DE= -1.16D-10 DEPred=-1.31D-11 R= 8.87D+00 Trust test= 8.87D+00 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00371 0.00492 0.00686 0.00970 Eigenvalues --- 0.01148 0.01484 0.01529 0.01703 0.01787 Eigenvalues --- 0.01823 0.01855 0.01900 0.02057 0.02065 Eigenvalues --- 0.02100 0.02125 0.02132 0.02150 0.02171 Eigenvalues --- 0.02175 0.02186 0.02202 0.02222 0.02239 Eigenvalues --- 0.02325 0.02418 0.02437 0.02473 0.02507 Eigenvalues --- 0.02527 0.04130 0.04644 0.04908 0.05336 Eigenvalues --- 0.05502 0.06225 0.06372 0.07069 0.07301 Eigenvalues --- 0.07486 0.08396 0.09371 0.11571 0.12707 Eigenvalues --- 0.14859 0.15666 0.15848 0.15914 0.15993 Eigenvalues --- 0.15998 0.16006 0.16015 0.16048 0.16112 Eigenvalues --- 0.16183 0.16377 0.18693 0.21210 0.22015 Eigenvalues --- 0.22560 0.22999 0.23086 0.23528 0.23799 Eigenvalues --- 0.23948 0.24266 0.24295 0.24754 0.25020 Eigenvalues --- 0.25186 0.25304 0.25535 0.25797 0.26339 Eigenvalues --- 0.27509 0.28533 0.31705 0.33565 0.34357 Eigenvalues --- 0.34493 0.34523 0.35005 0.35222 0.35326 Eigenvalues --- 0.35359 0.35409 0.35444 0.35590 0.35808 Eigenvalues --- 0.35845 0.36034 0.36254 0.36443 0.39184 Eigenvalues --- 0.40054 0.40684 0.41228 0.41842 0.42391 Eigenvalues --- 0.42840 0.43775 0.44897 0.45555 0.45695 Eigenvalues --- 0.46503 0.46558 0.46877 0.47241 0.48625 Eigenvalues --- 0.49314 0.50450 0.51456 0.52092 0.52194 Eigenvalues --- 0.53226 0.53991 0.54331 0.55699 0.57058 Eigenvalues --- 0.59878 0.66483 1.26467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.97689371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38993 0.61007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 -0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 0.00000 0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 -0.00000 0.00000 -0.00000 2.59848 R5 1.82751 0.00000 -0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 -0.00000 -0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 -0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 -0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 -0.00000 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 -0.00000 0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 -0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 -0.00000 0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 -0.00000 0.00000 2.05074 R33 2.65810 -0.00000 0.00000 -0.00000 0.00000 2.65810 R34 2.04422 0.00000 0.00000 -0.00000 0.00000 2.04422 R35 2.78023 0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 0.00000 0.00000 -0.00000 0.00000 2.65045 R38 2.61953 -0.00000 -0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 -0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 0.00000 -0.00000 0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 -0.00000 0.00000 -0.00000 2.04909 R42 2.65034 0.00000 -0.00000 0.00000 -0.00000 2.65034 R43 2.70211 0.00000 -0.00000 0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 -0.00000 0.00000 -0.00000 2.61743 R45 2.04944 0.00000 -0.00000 0.00000 -0.00000 2.04944 R46 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 -0.00000 0.00000 -0.00000 0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 -0.00000 -0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 -0.00000 0.00000 -0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 -0.00000 -0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 -0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 -0.00000 0.00000 1.92154 A19 1.88471 0.00000 -0.00000 0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 0.00000 0.00000 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0.00000 2.10963 A60 2.06867 -0.00000 -0.00000 -0.00000 -0.00000 2.06866 A61 2.08931 0.00000 0.00000 -0.00000 0.00000 2.08931 A62 2.09885 0.00000 -0.00000 0.00000 -0.00000 2.09885 A63 2.09503 -0.00000 0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 -0.00000 -0.00000 -0.00000 -0.00000 2.09720 A65 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A66 2.09358 -0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 0.00000 0.00000 -0.00000 0.00000 2.08834 A68 2.09447 -0.00000 -0.00000 -0.00000 -0.00000 2.09447 A69 2.10037 0.00000 -0.00000 0.00000 -0.00000 2.10037 A70 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 -0.00000 -0.00000 0.00000 -0.00000 2.07967 A72 2.09744 -0.00000 -0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 0.00000 -0.00000 0.00000 -0.00000 3.14192 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08055 0.00000 0.00000 0.00000 0.00000 3.08056 D3 0.00182 -0.00000 0.00000 -0.00000 0.00000 0.00182 D4 3.13672 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0.00000 0.00000 0.00000 -2.41204 D23 -1.32248 -0.00000 0.00000 -0.00000 0.00000 -1.32248 D24 2.84432 -0.00000 0.00000 -0.00000 0.00000 2.84432 D25 0.76717 -0.00000 0.00000 -0.00000 0.00000 0.76717 D26 0.01008 -0.00000 -0.00000 -0.00000 -0.00000 0.01008 D27 -3.07963 -0.00000 -0.00000 0.00000 -0.00000 -3.07963 D28 -0.00883 0.00000 0.00000 -0.00000 0.00000 -0.00882 D29 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D30 1.14124 0.00000 0.00000 0.00000 0.00000 1.14124 D31 -0.97580 0.00000 0.00000 0.00000 0.00000 -0.97579 D32 -3.02514 0.00000 0.00000 0.00000 0.00001 -3.02513 D33 -3.05036 0.00000 0.00000 0.00000 0.00000 -3.05035 D34 1.11579 0.00000 0.00000 0.00000 0.00000 1.11580 D35 -0.93355 0.00000 0.00000 0.00000 0.00001 -0.93354 D36 -0.96169 0.00000 0.00000 0.00000 0.00000 -0.96168 D37 -3.07872 0.00000 0.00000 0.00000 0.00000 -3.07872 D38 1.15512 0.00000 0.00000 0.00000 0.00001 1.15513 D39 -0.04201 -0.00000 0.00000 0.00000 0.00000 -0.04201 D40 -3.12982 -0.00000 0.00000 0.00000 0.00000 -3.12981 D41 2.00260 0.00000 0.00000 0.00000 0.00000 2.00260 D42 -1.08521 0.00000 0.00000 0.00000 0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 0.00000 0.00001 -2.18309 D44 1.01229 0.00000 0.00000 0.00000 0.00000 1.01229 D45 0.11203 -0.00000 -0.00001 -0.00000 -0.00001 0.11202 D46 -3.02588 -0.00000 -0.00000 -0.00000 -0.00000 -3.02588 D47 -1.93160 -0.00000 -0.00001 -0.00000 -0.00001 -1.93161 D48 1.21368 -0.00000 -0.00001 -0.00000 -0.00001 1.21367 D49 2.25254 -0.00000 -0.00001 -0.00000 -0.00001 2.25253 D50 -0.88536 -0.00000 -0.00001 -0.00000 -0.00001 -0.88537 D51 -3.11150 -0.00000 -0.00000 0.00000 -0.00000 -3.11150 D52 -0.02701 -0.00000 -0.00000 -0.00000 -0.00000 -0.02702 D53 -0.02153 -0.00000 0.00000 -0.00000 0.00000 -0.02153 D54 3.06296 -0.00000 -0.00000 -0.00000 -0.00000 3.06296 D55 0.05263 -0.00000 0.00000 -0.00000 0.00000 0.05263 D56 -3.12650 0.00000 0.00000 0.00000 0.00000 -3.12650 D57 -3.03616 -0.00000 0.00000 -0.00000 -0.00000 -3.03616 D58 0.06789 0.00000 0.00000 0.00000 0.00000 0.06789 D59 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05230 0.00000 0.00000 0.00000 0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 -0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 -0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 -0.00000 -0.00000 -0.03856 D71 0.07740 -0.00000 0.00001 0.00000 0.00001 0.07740 D72 -3.12301 0.00000 0.00001 0.00000 0.00001 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00354 0.00000 -0.00000 0.00000 -0.00000 0.00354 D76 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D77 -3.13072 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0.00000 0.00000 -0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00000 3.14098 D97 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D98 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.142427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190284 5.354457 7.722093 2 9 0 -0.344013 7.429779 1.434613 3 9 0 2.934379 10.161150 4.812043 4 8 0 2.704702 5.928746 5.037166 5 1 0 1.758414 5.737543 4.980422 6 7 0 5.193133 6.071996 1.651746 7 7 0 4.919348 8.139135 2.531006 8 7 0 4.746132 7.191229 3.479998 9 7 0 1.870570 7.727010 8.747129 10 7 0 -0.083977 9.144915 15.957695 11 6 0 5.185169 7.417346 1.457164 12 6 0 4.908819 5.969102 2.937712 13 6 0 4.398256 7.547538 4.833172 14 6 0 2.893241 7.321126 5.129241 15 6 0 2.002714 8.103245 4.109089 16 6 0 1.188289 7.402120 3.213861 17 6 0 0.434963 8.117590 2.294469 18 6 0 0.419849 9.513678 2.277653 19 6 0 1.253689 10.206743 3.140477 20 6 0 2.035003 9.495761 4.012569 21 6 0 2.540030 7.843623 6.467131 22 6 0 2.190746 7.122121 7.591762 23 6 0 1.766273 5.502503 9.344087 24 6 0 1.638433 6.849373 9.728966 25 6 0 1.271642 7.319079 11.074098 26 6 0 1.088847 6.426555 12.139413 27 6 0 0.740170 6.891740 13.397814 28 6 0 0.569738 8.267101 13.607346 29 6 0 0.752326 9.169072 12.548988 30 6 0 1.100408 8.693413 11.295573 31 6 0 0.209346 8.751038 14.903694 32 1 0 5.387081 7.879756 0.500205 33 1 0 4.812958 5.058642 3.511149 34 1 0 1.162587 6.319527 3.176741 35 1 0 -0.287911 10.011831 1.614664 36 1 0 2.549582 8.921495 6.592727 37 1 0 1.620480 4.619411 9.951618 38 1 0 1.220918 5.359266 12.000086 39 1 0 0.600819 6.196380 14.218080 40 1 0 0.620327 10.232791 12.714076 41 1 0 1.242820 9.382999 10.471290 42 1 0 4.653378 8.595542 4.974121 43 1 0 4.975039 6.932536 5.528051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089571 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801789 4.456077 4.580343 0.967078 0.000000 6 N 6.810365 5.705322 5.640091 4.204031 4.794710 7 N 6.492272 5.422935 3.637551 4.008903 4.664632 8 N 5.282183 5.490908 3.725214 2.861130 3.645674 9 N 2.604213 7.646280 4.747802 4.206347 4.261295 10 N 9.346924 14.626319 11.591753 11.720854 11.640666 11 C 7.243906 5.529241 4.883619 4.602723 5.194010 12 C 5.537013 5.655540 4.998479 3.044251 3.761827 13 C 4.246246 5.835511 2.995722 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543657 3.621257 2.365822 2.466284 2.532875 16 C 5.051838 2.348283 3.635280 2.791913 2.493311 17 C 6.338388 1.348791 4.094069 4.179131 3.824983 18 C 7.076404 2.374202 3.628390 5.068254 4.832796 19 C 6.738924 3.629622 2.370850 4.899401 4.859414 20 C 5.561931 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815084 2.875023 2.395552 2.693845 22 C 1.772462 6.665593 4.185155 2.866052 2.987149 23 C 1.683024 8.409963 6.603551 4.428534 4.369997 24 C 2.562588 8.547704 6.068235 4.898722 4.878445 25 C 3.992441 9.774572 7.074983 6.358556 6.314355 26 C 4.677102 10.846764 8.428733 7.300735 7.223172 27 C 6.056392 12.024272 9.445584 8.642175 8.556955 28 C 6.763570 12.235664 9.302489 9.136409 9.068375 29 C 6.318065 11.302939 8.099746 8.410646 8.370830 30 C 5.010611 10.045977 6.895931 7.027432 7.003661 31 C 8.187569 13.545039 10.547779 10.561274 10.485804 32 H 8.291701 5.824177 5.460078 5.620107 6.150500 33 H 4.969705 6.043893 5.590793 2.744185 3.456864 34 H 4.758964 2.556856 4.535584 2.447858 1.986701 35 H 8.070519 2.588930 4.541881 6.110715 5.812514 36 H 3.758767 6.099528 2.203553 3.376445 3.655548 37 H 2.415730 9.181327 7.671533 5.200167 5.097257 38 H 4.386447 10.879579 8.812604 7.142001 7.050366 39 H 6.740407 12.877539 10.470838 9.422693 9.321206 40 H 7.154216 11.662465 8.234202 9.044577 9.017311 41 H 4.968393 9.380546 5.957681 6.602929 6.610962 42 H 4.911498 6.233861 2.330741 3.303499 4.068048 43 H 3.880595 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007681 6.935782 6.024830 0.000000 10 N 15.554771 14.363872 13.521825 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014116 15.524619 12 C 1.321034 2.207841 1.346899 6.787527 14.301529 13 C 3.595904 2.433411 1.441892 4.662667 12.099464 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510352 3.316381 2.958694 4.655151 12.075960 16 C 4.499801 3.863973 3.574011 5.584632 12.925219 17 C 5.218978 4.490670 4.566158 6.621959 13.711617 18 C 5.917869 4.711586 5.055306 6.866651 13.694282 19 C 5.901837 4.252472 4.626636 6.161507 12.930502 20 C 5.222015 3.514955 3.597877 5.056834 12.136688 21 C 5.776293 4.608857 3.770340 2.379110 9.932249 22 C 6.738017 5.838735 4.841629 1.342862 8.902522 23 C 8.440368 7.956870 6.791090 2.305574 7.773699 24 C 8.858990 8.014893 6.987436 1.337213 6.858080 25 C 10.281733 9.325377 8.352172 2.437192 5.387105 26 C 11.267744 10.484615 9.431115 3.716163 4.831591 27 C 12.588526 11.709357 10.700490 4.858431 3.508419 28 C 13.005024 11.900453 11.007404 5.060195 2.592690 29 C 12.168096 10.898844 10.104896 4.217126 3.509881 30 C 10.799335 9.576490 8.753917 2.832252 4.831356 31 C 14.409356 13.252998 12.390168 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572163 13.985496 34 H 4.316501 4.223884 3.700489 5.788909 13.148746 35 H 6.750224 5.609120 6.064393 7.794325 14.370653 36 H 6.286598 4.767123 4.184225 2.555249 9.730784 37 H 9.152144 8.850788 7.633204 3.342231 7.710922 38 H 11.107413 10.538952 9.400804 4.075535 5.629970 39 H 13.379745 12.609984 11.553344 5.821203 3.491284 40 H 12.672723 11.249883 10.561323 4.855792 3.492933 41 H 10.215287 8.838109 8.121281 2.471660 5.649576 42 H 4.206875 2.499571 2.052584 4.768014 11.974273 43 H 3.976661 3.231294 2.076979 4.542178 11.801090 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563796 0.000000 16 C 4.365921 3.996517 3.598223 2.565561 1.398677 17 C 4.874000 5.004513 4.741062 3.835808 2.398103 18 C 5.270302 5.757651 5.120948 4.365376 2.801596 19 C 5.105959 5.599884 4.452516 3.869122 2.433917 20 C 4.557790 4.674554 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492087 1.479092 2.432381 22 C 6.832790 5.511583 3.558637 2.568484 3.623116 23 C 8.806761 7.150871 5.608731 4.726773 5.850212 24 C 9.018018 7.588902 5.663291 4.791093 5.769568 25 C 10.383196 9.014004 6.984058 6.162054 7.047037 26 C 11.483552 9.973603 8.098763 7.293738 8.254245 27 C 12.751996 11.297904 9.336207 8.555080 9.452099 28 C 13.025023 11.745191 9.600076 8.841482 9.607141 29 C 12.072581 10.949561 8.686542 7.940471 8.598335 30 C 10.728836 9.580172 7.345166 6.566664 7.266912 31 C 14.399539 13.153286 10.973185 10.236595 10.961720 32 H 1.081832 3.133811 4.456764 5.287653 4.952567 33 H 3.149742 1.080257 2.848565 3.379699 4.186240 34 H 4.510356 3.770171 3.836838 2.794748 2.180994 35 H 6.058941 6.715663 6.196104 5.450860 3.887393 36 H 5.965132 5.257544 2.898516 2.195695 2.671527 37 H 9.627627 7.863187 6.518317 5.672257 6.813101 38 H 11.450073 9.803016 8.139328 7.338533 8.390975 39 H 13.614258 12.077137 10.213847 9.440724 10.382348 40 H 12.469265 11.495542 9.142865 8.436448 8.971720 41 H 10.032965 9.047046 6.716701 5.959254 6.533974 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550478 4.681610 4.983571 4.278509 3.001580 22 C 4.499926 5.668778 6.090597 5.496081 4.297562 23 C 6.443779 7.635980 8.236315 7.802397 6.666589 24 C 6.553988 7.637308 8.006593 7.404603 6.311722 25 C 7.861117 8.855481 9.106001 8.442823 7.428718 26 C 8.979259 10.010500 10.355299 9.762062 8.738469 27 C 10.206576 11.174978 11.429574 10.791937 9.825495 28 C 10.447743 11.314668 11.399051 10.667021 9.783473 29 C 9.510877 10.313172 10.282491 9.478830 8.638428 30 C 8.184695 9.044018 9.080687 8.295737 7.386432 31 C 11.808053 12.627143 12.650804 11.898866 11.068163 32 H 5.022143 5.272515 5.522899 5.428705 5.117089 33 H 4.326488 5.477619 6.377167 6.269668 5.258942 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946943 4.857253 4.848330 3.905026 2.692914 37 H 7.302576 8.501449 9.180692 8.817282 7.695642 38 H 9.020646 10.120528 10.603139 10.099098 9.031819 39 H 11.085656 12.078538 12.393992 11.799261 10.821056 40 H 9.929217 10.633750 10.463089 9.594562 8.846510 41 H 7.523107 8.313502 8.235900 7.376957 6.508099 42 H 4.065663 5.020358 5.102615 4.185225 2.931017 43 H 4.462675 5.698482 6.162560 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024019 4.730659 3.021031 2.508202 1.401752 27 C 7.223569 5.988948 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220160 4.265430 2.794416 29 C 6.476240 5.552762 4.974255 3.757488 2.422286 30 C 5.109648 4.168455 3.799155 2.478752 1.402557 31 C 8.799493 7.748785 6.624668 5.695299 4.224309 32 H 6.611445 7.815417 9.847631 10.014194 11.360387 33 H 4.654047 5.271180 6.595641 7.207328 8.651514 34 H 3.879031 4.603658 6.250450 6.590813 7.961108 35 H 6.020367 7.086598 9.181378 8.919296 9.958113 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835572 3.486786 1.081757 2.241121 2.944461 38 H 6.206905 4.845776 2.715190 2.748222 2.168154 39 H 8.157890 6.876988 5.059205 4.653514 3.405155 40 H 6.958283 6.195207 5.919936 4.625466 3.406385 41 H 4.481710 3.781775 4.074659 2.669610 2.150343 42 H 2.694569 3.884272 6.082670 5.894705 7.090501 43 H 2.764277 3.470898 5.186840 5.365403 6.680060 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492308 13.744754 13.969752 12.973683 11.643778 33 H 9.496691 10.848687 11.411938 10.726925 9.359052 34 H 8.963615 10.245789 10.627419 9.804450 8.458997 35 H 11.203572 12.232520 12.149242 11.015979 9.868417 36 H 6.254934 7.328239 7.317984 6.226433 4.926346 37 H 2.887014 4.220745 5.270109 5.310315 4.321363 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291670 9.443238 9.555970 8.539658 7.252167 43 H 7.685611 8.936943 9.298535 8.492760 7.167829 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830320 4.165822 0.000000 34 H 12.014256 5.238750 3.876450 0.000000 35 H 13.357964 6.163871 7.358642 4.263466 0.000000 36 H 8.635851 6.801136 5.435130 4.512533 5.832779 37 H 6.601871 10.683928 7.201700 6.999929 10.110636 38 H 4.578028 12.488275 9.222536 8.875636 11.479544 39 H 2.673873 14.626078 11.561788 11.056307 13.198243 40 H 2.675617 13.320561 11.359746 10.323199 11.138701 41 H 4.594959 10.902164 8.938093 7.912127 9.009906 42 H 10.879798 4.589836 3.830850 4.538330 6.140697 43 H 10.673400 5.132858 2.757833 4.520977 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610170 2.214329 0.000000 39 H 8.328862 4.661463 2.450466 0.000000 40 H 6.550758 6.335733 4.962030 4.307555 0.000000 41 H 4.118721 4.806709 4.304431 4.960357 2.477848 42 H 2.674339 7.055746 8.462827 10.374488 8.879920 43 H 3.312453 6.014280 7.645642 9.756656 9.027411 41 42 43 41 H 0.000000 42 H 6.516967 0.000000 43 H 6.661069 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149173 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6051464456 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000064 -0.000036 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2908 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1955 1849. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000443 -0.000000049 -0.000000128 2 9 -0.000001382 0.000001004 0.000000615 3 9 0.000000226 -0.000000120 -0.000000062 4 8 -0.000000930 -0.000000063 -0.000000214 5 1 -0.000001014 0.000000212 0.000000007 6 7 -0.000001721 -0.000000610 -0.000000825 7 7 -0.000000921 -0.000000590 -0.000000638 8 7 -0.000000950 -0.000000568 -0.000000651 9 7 0.000000497 0.000000025 0.000000059 10 7 0.000002665 0.000000197 0.000000641 11 6 -0.000001384 -0.000000591 -0.000000753 12 6 -0.000001449 -0.000000581 -0.000000746 13 6 -0.000000520 -0.000000549 -0.000000565 14 6 -0.000000495 -0.000000110 -0.000000204 15 6 -0.000000554 0.000000201 0.000000047 16 6 -0.000000964 0.000000469 0.000000229 17 6 -0.000000978 0.000000749 0.000000450 18 6 -0.000000554 0.000000778 0.000000550 19 6 -0.000000181 0.000000326 0.000000346 20 6 -0.000000182 0.000000231 0.000000111 21 6 -0.000000031 -0.000000090 -0.000000093 22 6 0.000000031 -0.000000049 -0.000000019 23 6 -0.000000004 -0.000000019 0.000000004 24 6 0.000000468 -0.000000016 0.000000101 25 6 0.000000947 0.000000053 0.000000210 26 6 0.000000945 0.000000044 0.000000236 27 6 0.000001387 0.000000144 0.000000331 28 6 0.000001830 0.000000130 0.000000452 29 6 0.000001821 0.000000092 0.000000472 30 6 0.000001383 0.000000108 0.000000327 31 6 0.000002320 0.000000129 0.000000440 32 1 -0.000001487 -0.000000607 -0.000000778 33 1 -0.000001562 -0.000000597 -0.000000774 34 1 -0.000001280 0.000000474 0.000000184 35 1 -0.000000596 0.000000963 0.000000727 36 1 0.000000305 -0.000000083 -0.000000027 37 1 -0.000000112 -0.000000006 -0.000000006 38 1 0.000000609 0.000000007 0.000000114 39 1 0.000001394 0.000000087 0.000000301 40 1 0.000002187 0.000000145 0.000000503 41 1 0.000001391 0.000000089 0.000000308 42 1 -0.000000185 -0.000000619 -0.000000558 43 1 -0.000000530 -0.000000739 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002665 RMS 0.000000754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000013 Search for a local minimum. Step number 120 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 120 DE= -9.60D-11 DEPred=-2.14D-11 R= 4.48D+00 Trust test= 4.48D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00051 0.00332 0.00488 0.00674 0.00971 Eigenvalues --- 0.01146 0.01486 0.01529 0.01701 0.01788 Eigenvalues --- 0.01822 0.01858 0.01904 0.02057 0.02065 Eigenvalues --- 0.02097 0.02126 0.02132 0.02158 0.02171 Eigenvalues --- 0.02175 0.02189 0.02202 0.02230 0.02244 Eigenvalues --- 0.02325 0.02414 0.02438 0.02474 0.02507 Eigenvalues --- 0.02526 0.04138 0.04639 0.04875 0.05335 Eigenvalues --- 0.05493 0.06215 0.06368 0.07070 0.07201 Eigenvalues --- 0.07484 0.08396 0.09376 0.11522 0.12698 Eigenvalues --- 0.14773 0.15681 0.15855 0.15913 0.15992 Eigenvalues --- 0.15998 0.16006 0.16016 0.16050 0.16111 Eigenvalues --- 0.16188 0.16361 0.18689 0.21196 0.22012 Eigenvalues --- 0.22560 0.22988 0.23077 0.23533 0.23801 Eigenvalues --- 0.23942 0.24263 0.24291 0.24764 0.25028 Eigenvalues --- 0.25174 0.25303 0.25537 0.25802 0.26358 Eigenvalues --- 0.27508 0.28531 0.31711 0.33557 0.34363 Eigenvalues --- 0.34495 0.34513 0.35005 0.35222 0.35326 Eigenvalues --- 0.35359 0.35406 0.35443 0.35590 0.35810 Eigenvalues --- 0.35849 0.36036 0.36262 0.36487 0.39157 Eigenvalues --- 0.40058 0.40673 0.41219 0.41835 0.42391 Eigenvalues --- 0.42850 0.43797 0.44934 0.45561 0.45700 Eigenvalues --- 0.46517 0.46556 0.46873 0.47239 0.48642 Eigenvalues --- 0.49308 0.50434 0.51455 0.52015 0.52185 Eigenvalues --- 0.53218 0.54004 0.54323 0.55704 0.57064 Eigenvalues --- 0.59873 0.66451 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.32386207D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.86445 0.13555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18045 0.00000 -0.00000 0.00000 0.00000 3.18045 R3 2.54885 -0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 -0.00000 0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 -0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 -0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 -0.00000 0.00000 2.53764 R14 2.52697 0.00000 -0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 -0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 -0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 -0.00000 0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63857 -0.00000 -0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 -0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 -0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 -0.00000 -0.00000 -0.00000 2.65810 R34 2.04422 0.00000 -0.00000 0.00000 0.00000 2.04423 R35 2.78023 0.00000 -0.00000 0.00000 0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 -0.00000 0.00000 0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 -0.00000 0.00000 0.00000 1.55400 A2 1.90748 -0.00000 -0.00000 0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 0.00000 -0.00000 0.00000 1.78766 A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 -0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 -0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 -0.00000 -0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 -0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 -0.00000 -0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 0.00000 -0.00000 0.00000 2.21616 A14 2.14159 0.00000 -0.00000 0.00000 -0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 -0.00000 0.00000 -0.00000 0.00000 1.87873 A17 1.90752 -0.00000 -0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 -0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 -0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 -0.00000 0.00000 -0.00000 1.83577 A22 1.95590 0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.13518 D77 -3.13073 -0.00000 0.00000 -0.00000 0.00000 -3.13072 D78 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D79 -3.08421 0.00000 0.00001 0.00000 0.00001 -3.08420 D80 0.05769 0.00000 0.00001 0.00000 0.00001 0.05770 D81 0.06789 0.00000 0.00001 0.00000 0.00001 0.06790 D82 -3.07340 0.00000 0.00001 0.00000 0.00001 -3.07339 D83 -3.13888 -0.00000 -0.00000 0.00000 -0.00000 -3.13888 D84 0.00762 0.00000 0.00000 -0.00000 0.00000 0.00762 D85 0.00241 -0.00000 0.00000 -0.00000 0.00000 0.00241 D86 -3.13427 0.00000 0.00000 -0.00000 0.00000 -3.13427 D87 3.13911 -0.00000 0.00000 -0.00000 0.00000 3.13911 D88 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 -0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D93 3.13599 0.00000 -0.00000 0.00000 -0.00000 3.13599 D94 -0.00409 -0.00000 -0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D96 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13903 0.00000 -0.00000 0.00000 -0.00000 3.13903 D98 -0.00213 0.00000 -0.00000 0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.086286D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190280 5.354457 7.722092 2 9 0 -0.344011 7.429783 1.434611 3 9 0 2.934381 10.161150 4.812043 4 8 0 2.704699 5.928747 5.037165 5 1 0 1.758410 5.737544 4.980422 6 7 0 5.193133 6.071993 1.651747 7 7 0 4.919349 8.139132 2.531008 8 7 0 4.746131 7.191227 3.479999 9 7 0 1.870568 7.727010 8.747129 10 7 0 -0.083974 9.144914 15.957696 11 6 0 5.185170 7.417343 1.457165 12 6 0 4.908818 5.969100 2.937713 13 6 0 4.398256 7.547536 4.833173 14 6 0 2.893240 7.321126 5.129241 15 6 0 2.002714 8.103246 4.109088 16 6 0 1.188289 7.402122 3.213860 17 6 0 0.434965 8.117593 2.294467 18 6 0 0.419852 9.513681 2.277651 19 6 0 1.253692 10.206745 3.140476 20 6 0 2.035005 9.495762 4.012568 21 6 0 2.540028 7.843623 6.467131 22 6 0 2.190744 7.122121 7.591761 23 6 0 1.766270 5.502503 9.344087 24 6 0 1.638431 6.849373 9.728966 25 6 0 1.271641 7.319079 11.074098 26 6 0 1.088857 6.426556 12.139416 27 6 0 0.740180 6.891740 13.397817 28 6 0 0.569739 8.267100 13.607347 29 6 0 0.752317 9.169071 12.548987 30 6 0 1.100398 8.693412 11.295571 31 6 0 0.209348 8.751038 14.903695 32 1 0 5.387084 7.879753 0.500207 33 1 0 4.812955 5.058640 3.511150 34 1 0 1.162586 6.319529 3.176739 35 1 0 -0.287907 10.011836 1.614662 36 1 0 2.549581 8.921495 6.592727 37 1 0 1.620476 4.619412 9.951617 38 1 0 1.220937 5.359267 12.000090 39 1 0 0.600838 6.196381 14.218085 40 1 0 0.620310 10.232789 12.714072 41 1 0 1.242803 9.382998 10.471287 42 1 0 4.653378 8.595539 4.974122 43 1 0 4.975037 6.932533 5.528052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089572 0.000000 3 F 5.668012 5.441991 0.000000 4 O 2.793433 4.952388 4.244605 0.000000 5 H 2.801789 4.456078 4.580343 0.967078 0.000000 6 N 6.810365 5.705322 5.640092 4.204031 4.794711 7 N 6.492272 5.422935 3.637551 4.008903 4.664632 8 N 5.282182 5.490908 3.725214 2.861130 3.645674 9 N 2.604213 7.646282 4.747802 4.206347 4.261295 10 N 9.346923 14.626322 11.591754 11.720854 11.640666 11 C 7.243906 5.529241 4.883619 4.602723 5.194011 12 C 5.537013 5.655540 4.998480 3.044251 3.761827 13 C 4.246246 5.835511 2.995722 2.351643 3.204143 14 C 3.329387 4.913440 2.857979 1.408100 1.953898 15 C 4.543657 3.621257 2.365822 2.466284 2.532875 16 C 5.051839 2.348283 3.635280 2.791913 2.493311 17 C 6.338389 1.348791 4.094069 4.179131 3.824984 18 C 7.076405 2.374202 3.628390 5.068254 4.832796 19 C 6.738925 3.629621 2.370850 4.899400 4.859414 20 C 5.561932 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815084 2.875023 2.395552 2.693845 22 C 1.772462 6.665594 4.185155 2.866052 2.987149 23 C 1.683024 8.409965 6.603552 4.428534 4.369998 24 C 2.562588 8.547707 6.068235 4.898722 4.878446 25 C 3.992440 9.774574 7.074984 6.358556 6.314355 26 C 4.677102 10.846771 8.428733 7.300735 7.223174 27 C 6.056392 12.024278 9.445584 8.642175 8.556956 28 C 6.763569 12.235667 9.302490 9.136409 9.068375 29 C 6.318065 11.302938 8.099748 8.410646 8.370829 30 C 5.010611 10.045975 6.895932 7.027432 7.003660 31 C 8.187568 13.545042 10.547779 10.561274 10.485804 32 H 8.291700 5.824176 5.460078 5.620107 6.150500 33 H 4.969705 6.043893 5.590793 2.744185 3.456865 34 H 4.758965 2.556856 4.535584 2.447858 1.986701 35 H 8.070520 2.588930 4.541881 6.110715 5.812515 36 H 3.758767 6.099528 2.203553 3.376445 3.655548 37 H 2.415730 9.181329 7.671533 5.200167 5.097257 38 H 4.386447 10.879589 8.812603 7.142001 7.050369 39 H 6.740407 12.877548 10.470837 9.422693 9.321209 40 H 7.154216 11.662462 8.234204 9.044577 9.017309 41 H 4.968393 9.380541 5.957683 6.602929 6.610959 42 H 4.911497 6.233861 2.330741 3.303499 4.068048 43 H 3.880594 6.730215 3.885989 2.530414 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007681 6.935782 6.024830 0.000000 10 N 15.554770 14.363871 13.521824 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014116 15.524618 12 C 1.321034 2.207841 1.346899 6.787527 14.301528 13 C 3.595904 2.433411 1.441892 4.662667 12.099463 14 C 4.352333 3.394859 2.483964 3.781496 11.377410 15 C 4.510353 3.316381 2.958694 4.655152 12.075962 16 C 4.499801 3.863972 3.574010 5.584633 12.925221 17 C 5.218978 4.490670 4.566158 6.621960 13.711620 18 C 5.917869 4.711586 5.055306 6.866652 13.694286 19 C 5.901837 4.252472 4.626636 6.161508 12.930505 20 C 5.222015 3.514955 3.597877 5.056835 12.136690 21 C 5.776293 4.608857 3.770340 2.379110 9.932249 22 C 6.738017 5.838735 4.841629 1.342862 8.902522 23 C 8.440368 7.956870 6.791089 2.305574 7.773698 24 C 8.858989 8.014893 6.987435 1.337213 6.858080 25 C 10.281732 9.325377 8.352171 2.437193 5.387105 26 C 11.267741 10.484612 9.431112 3.716163 4.831590 27 C 12.588524 11.709354 10.700488 4.858431 3.508419 28 C 13.005023 11.900453 11.007403 5.060195 2.592689 29 C 12.168097 10.898846 10.104898 4.217126 3.509881 30 C 10.799336 9.576492 8.753919 2.832252 4.831356 31 C 14.409355 13.252997 12.390167 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966656 16.445883 33 H 2.151464 3.234414 2.133861 6.572162 13.985495 34 H 4.316501 4.223884 3.700489 5.788910 13.148747 35 H 6.750224 5.609119 6.064393 7.794327 14.370657 36 H 6.286598 4.767123 4.184225 2.555249 9.730784 37 H 9.152143 8.850788 7.633204 3.342231 7.710921 38 H 11.107408 10.538948 9.400799 4.075535 5.629970 39 H 13.379742 12.609980 11.553340 5.821203 3.491284 40 H 12.672726 11.249886 10.561326 4.855792 3.492933 41 H 10.215290 8.838112 8.121285 2.471661 5.649576 42 H 4.206875 2.499571 2.052584 4.768013 11.974273 43 H 3.976661 3.231294 2.076979 4.542177 11.801089 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563796 0.000000 16 C 4.365921 3.996517 3.598223 2.565561 1.398677 17 C 4.874000 5.004513 4.741062 3.835808 2.398103 18 C 5.270302 5.757651 5.120948 4.365376 2.801596 19 C 5.105959 5.599884 4.452516 3.869121 2.433917 20 C 4.557790 4.674554 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492087 1.479092 2.432381 22 C 6.832790 5.511583 3.558637 2.568484 3.623117 23 C 8.806761 7.150870 5.608730 4.726773 5.850213 24 C 9.018017 7.588901 5.663290 4.791093 5.769569 25 C 10.383196 9.014003 6.984057 6.162054 7.047038 26 C 11.483550 9.973600 8.098759 7.293738 8.254247 27 C 12.751994 11.297901 9.336204 8.555080 9.452102 28 C 13.025022 11.745190 9.600075 8.841482 9.607142 29 C 12.072583 10.949562 8.686543 7.940472 8.598335 30 C 10.728837 9.580174 7.345168 6.566665 7.266912 31 C 14.399539 13.153285 10.973184 10.236595 10.961722 32 H 1.081832 3.133811 4.456764 5.287653 4.952568 33 H 3.149742 1.080257 2.848565 3.379699 4.186241 34 H 4.510356 3.770170 3.836838 2.794748 2.180994 35 H 6.058941 6.715663 6.196104 5.450860 3.887393 36 H 5.965132 5.257544 2.898516 2.195695 2.671527 37 H 9.627626 7.863187 6.518316 5.672258 6.813102 38 H 11.450069 9.803011 8.139322 7.338532 8.390978 39 H 13.614255 12.077133 10.213842 9.440723 10.382351 40 H 12.469268 11.495545 9.142868 8.436449 8.971720 41 H 10.032968 9.047049 6.716705 5.959255 6.533973 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550478 4.681611 4.983571 4.278509 3.001581 22 C 4.499927 5.668779 6.090598 5.496082 4.297563 23 C 6.443780 7.635982 8.236317 7.802399 6.666590 24 C 6.553989 7.637310 8.006595 7.404605 6.311723 25 C 7.861119 8.855483 9.106004 8.442825 7.428719 26 C 8.979263 10.010505 10.355304 9.762065 8.738471 27 C 10.206580 11.174984 11.429579 10.791941 9.825497 28 C 10.447745 11.314671 11.399054 10.667024 9.783475 29 C 9.510877 10.313171 10.282491 9.478830 8.638429 30 C 8.184694 9.044018 9.080687 8.295737 7.386432 31 C 11.808055 12.627145 12.650807 11.898868 11.068165 32 H 5.022143 5.272515 5.522899 5.428705 5.117089 33 H 4.326488 5.477619 6.377167 6.269668 5.258943 34 H 1.083534 2.130933 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946943 4.857253 4.848331 3.905027 2.692915 37 H 7.302578 8.501451 9.180693 8.817283 7.695643 38 H 9.020652 10.120535 10.603146 10.099102 9.031821 39 H 11.085661 12.078545 12.393999 11.799265 10.821059 40 H 9.929216 10.633748 10.463087 9.594561 8.846510 41 H 7.523104 8.313497 8.235897 7.376955 6.508098 42 H 4.065663 5.020358 5.102615 4.185225 2.931017 43 H 4.462675 5.698482 6.162560 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224204 1.406604 0.000000 25 C 4.807088 3.606967 2.556862 1.471237 0.000000 26 C 6.024018 4.730658 3.021031 2.508202 1.401752 27 C 7.223568 5.988947 4.406310 3.777448 2.421722 28 C 7.419168 6.334501 5.220160 4.265430 2.794416 29 C 6.476241 5.552762 4.974255 3.757488 2.422286 30 C 5.109649 4.168455 3.799155 2.478752 1.402557 31 C 8.799494 7.748785 6.624668 5.695299 4.224309 32 H 6.611445 7.815417 9.847630 10.014193 11.360387 33 H 4.654047 5.271180 6.595640 7.207327 8.651513 34 H 3.879031 4.603659 6.250451 6.590815 7.961109 35 H 6.020367 7.086599 9.181380 8.919298 9.958116 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241121 2.944461 38 H 6.206904 4.845775 2.715190 2.748221 2.168154 39 H 8.157889 6.876988 5.059205 4.653514 3.405155 40 H 6.958284 6.195207 5.919935 4.625466 3.406385 41 H 4.481711 3.781775 4.074658 2.669610 2.150343 42 H 2.694569 3.884271 6.082669 5.894704 7.090500 43 H 2.764276 3.470898 5.186839 5.365402 6.680059 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492306 13.744752 13.969751 12.973685 11.643780 33 H 9.496688 10.848684 11.411937 10.726926 9.359053 34 H 8.963619 10.245793 10.627421 9.804450 8.458996 35 H 11.203578 12.232527 12.149245 11.015979 9.868416 36 H 6.254934 7.328239 7.317984 6.226434 4.926347 37 H 2.887014 4.220745 5.270108 5.310314 4.321362 38 H 1.084418 2.129141 3.385680 3.877564 3.409897 39 H 2.147559 1.084334 2.159131 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291666 9.443234 9.555969 8.539660 7.252170 43 H 7.685606 8.936939 9.298533 8.492761 7.167831 31 32 33 34 35 31 C 0.000000 32 H 15.330641 0.000000 33 H 12.830319 4.165823 0.000000 34 H 12.014258 5.238750 3.876450 0.000000 35 H 13.357967 6.163871 7.358642 4.263466 0.000000 36 H 8.635852 6.801136 5.435130 4.512533 5.832779 37 H 6.601870 10.683928 7.201699 6.999931 10.110637 38 H 4.578028 12.488272 9.222531 8.875642 11.479552 39 H 2.673873 14.626075 11.561784 11.056312 13.198252 40 H 2.675617 13.320564 11.359748 10.323197 11.138698 41 H 4.594959 10.902167 8.938096 7.912123 9.009901 42 H 10.879798 4.589836 3.830850 4.538329 6.140697 43 H 10.673398 5.132858 2.757833 4.520976 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610169 2.214330 0.000000 39 H 8.328861 4.661463 2.450466 0.000000 40 H 6.550759 6.335732 4.962030 4.307555 0.000000 41 H 4.118723 4.806708 4.304431 4.960357 2.477848 42 H 2.674339 7.055746 8.462820 10.374483 8.879924 43 H 3.312453 6.014279 7.645633 9.756650 9.027415 41 42 43 41 H 0.000000 42 H 6.516973 0.000000 43 H 6.661075 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149174 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6051057240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000008 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2306. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3181 3060. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2702. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2523 1784. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 2 cycles NFock= 2 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 -0.000000450 -0.000000027 -0.000000089 2 9 -0.000001389 0.000000992 0.000000608 3 9 0.000000245 -0.000000106 -0.000000045 4 8 -0.000000935 -0.000000054 -0.000000219 5 1 -0.000001015 0.000000208 0.000000004 6 7 -0.000001717 -0.000000608 -0.000000857 7 7 -0.000000927 -0.000000612 -0.000000596 8 7 -0.000000955 -0.000000553 -0.000000665 9 7 0.000000494 0.000000003 0.000000058 10 7 0.000002665 0.000000196 0.000000635 11 6 -0.000001382 -0.000000608 -0.000000769 12 6 -0.000001452 -0.000000548 -0.000000712 13 6 -0.000000504 -0.000000551 -0.000000579 14 6 -0.000000497 -0.000000114 -0.000000178 15 6 -0.000000519 0.000000160 0.000000091 16 6 -0.000000970 0.000000452 0.000000214 17 6 -0.000000984 0.000000739 0.000000444 18 6 -0.000000585 0.000000717 0.000000522 19 6 -0.000000177 0.000000494 0.000000347 20 6 -0.000000177 0.000000178 0.000000116 21 6 -0.000000048 -0.000000093 -0.000000058 22 6 0.000000035 -0.000000057 -0.000000030 23 6 0.000000005 -0.000000021 -0.000000038 24 6 0.000000486 -0.000000003 0.000000064 25 6 0.000000945 0.000000050 0.000000196 26 6 0.000000934 0.000000021 0.000000260 27 6 0.000001374 0.000000173 0.000000332 28 6 0.000001829 0.000000122 0.000000456 29 6 0.000001829 0.000000075 0.000000495 30 6 0.000001389 0.000000137 0.000000328 31 6 0.000002324 0.000000126 0.000000435 32 1 -0.000001488 -0.000000606 -0.000000779 33 1 -0.000001561 -0.000000603 -0.000000776 34 1 -0.000001280 0.000000473 0.000000185 35 1 -0.000000601 0.000000970 0.000000723 36 1 0.000000306 -0.000000099 -0.000000031 37 1 -0.000000110 0.000000010 -0.000000014 38 1 0.000000599 0.000000010 0.000000107 39 1 0.000001385 0.000000083 0.000000291 40 1 0.000002198 0.000000147 0.000000499 41 1 0.000001402 0.000000085 0.000000309 42 1 -0.000000187 -0.000000625 -0.000000558 43 1 -0.000000536 -0.000000735 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002665 RMS 0.000000755 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 0.000000017 Search for a local minimum. Step number 121 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 121 Trust test= 0.00D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.00351 0.00483 0.00679 0.00974 Eigenvalues --- 0.01146 0.01487 0.01529 0.01702 0.01788 Eigenvalues --- 0.01823 0.01865 0.01904 0.02058 0.02065 Eigenvalues --- 0.02108 0.02126 0.02132 0.02157 0.02171 Eigenvalues --- 0.02175 0.02190 0.02202 0.02229 0.02242 Eigenvalues --- 0.02327 0.02417 0.02440 0.02475 0.02508 Eigenvalues --- 0.02527 0.04142 0.04639 0.04880 0.05301 Eigenvalues --- 0.05495 0.06216 0.06370 0.07072 0.07307 Eigenvalues --- 0.07479 0.08396 0.09386 0.11629 0.12728 Eigenvalues --- 0.14850 0.15690 0.15867 0.15915 0.15993 Eigenvalues --- 0.15998 0.16006 0.16015 0.16050 0.16112 Eigenvalues --- 0.16192 0.16376 0.18717 0.21284 0.22015 Eigenvalues --- 0.22560 0.23002 0.23100 0.23535 0.23801 Eigenvalues --- 0.23943 0.24264 0.24292 0.24768 0.25030 Eigenvalues --- 0.25173 0.25304 0.25538 0.25801 0.26364 Eigenvalues --- 0.27520 0.28533 0.31743 0.33576 0.34363 Eigenvalues --- 0.34512 0.34535 0.35006 0.35222 0.35326 Eigenvalues --- 0.35359 0.35412 0.35443 0.35590 0.35810 Eigenvalues --- 0.35848 0.36041 0.36264 0.36517 0.39151 Eigenvalues --- 0.40053 0.40707 0.41208 0.41831 0.42391 Eigenvalues --- 0.42863 0.43804 0.44944 0.45564 0.45714 Eigenvalues --- 0.46517 0.46568 0.46876 0.47237 0.48661 Eigenvalues --- 0.49322 0.50446 0.51457 0.52048 0.52191 Eigenvalues --- 0.53233 0.54007 0.54370 0.55704 0.57062 Eigenvalues --- 0.59889 0.66503 1.26480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.35608945D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.44703857D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 -0.00000 0.00000 -0.00000 -0.00000 3.34947 R2 3.18045 -0.00000 0.00000 0.00000 0.00000 3.18046 R3 2.54885 0.00000 0.00000 0.00000 0.00000 2.54885 R4 2.59848 0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 -0.00000 0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 -0.00000 0.00000 -0.00000 -0.00000 2.56884 R8 2.49639 0.00000 0.00000 0.00000 0.00000 2.49639 R9 2.55576 -0.00000 0.00000 -0.00000 -0.00000 2.55576 R10 2.49614 0.00000 0.00000 0.00000 0.00000 2.49614 R11 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 -0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 -0.00000 0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R20 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 -0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05074 R33 2.65810 0.00000 0.00000 0.00000 0.00000 2.65810 R34 2.04423 -0.00000 0.00000 0.00000 0.00000 2.04423 R35 2.78023 0.00000 0.00000 0.00000 0.00000 2.78024 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 R40 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 A1 1.55400 0.00000 0.00000 0.00000 0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 -0.00000 0.00000 0.00000 0.00000 1.78766 A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 -0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 -0.00000 0.00000 -0.00000 -0.00000 2.01043 A10 2.15142 0.00000 0.00000 0.00000 0.00000 2.15142 A11 2.12130 0.00000 0.00000 -0.00000 -0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 0.00000 -0.00000 -0.00000 2.21616 A14 2.14159 0.00000 0.00000 0.00000 0.00000 2.14159 A15 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A18 1.92154 -0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88471 A20 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A23 1.95679 0.00000 0.00000 0.00000 0.00000 1.95679 A24 1.93388 0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A26 1.85190 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2.04143 A45 2.01183 -0.00000 0.00000 -0.00000 -0.00000 2.01183 A46 1.96698 0.00000 0.00000 -0.00000 -0.00000 1.96698 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A49 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A51 2.23415 -0.00000 0.00000 0.00000 0.00000 2.23415 A52 1.99519 0.00000 0.00000 -0.00000 -0.00000 1.99518 A53 2.10024 -0.00000 0.00000 -0.00000 -0.00000 2.10024 A54 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 A55 2.12243 0.00000 0.00000 0.00000 0.00000 2.12243 A56 2.08019 0.00000 0.00000 -0.00000 -0.00000 2.08019 A57 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A58 2.10488 -0.00000 0.00000 0.00000 0.00000 2.10488 A59 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A60 2.06866 0.00000 0.00000 -0.00000 -0.00000 2.06866 A61 2.08931 0.00000 0.00000 0.00000 0.00000 2.08931 A62 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09719 A65 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A66 2.09358 -0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 -0.00000 0.00000 -0.00000 -0.00000 2.07967 A72 2.09744 0.00000 0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 -0.00000 0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08056 0.00000 0.00000 0.00000 0.00000 3.08056 D3 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D4 3.13672 -0.00000 0.00000 0.00001 0.00001 3.13673 D5 -2.88444 0.00000 0.00000 0.00000 0.00000 -2.88444 D6 -0.78185 0.00000 0.00000 0.00000 0.00000 -0.78185 D7 1.29855 -0.00000 0.00000 -0.00000 -0.00000 1.29854 D8 0.00209 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0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000394 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-9.489594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190323 5.354452 7.722102 2 9 0 -0.344032 7.429737 1.434645 3 9 0 2.934365 10.161147 4.812039 4 8 0 2.704732 5.928741 5.037171 5 1 0 1.758445 5.737527 4.980435 6 7 0 5.193131 6.072028 1.651725 7 7 0 4.919335 8.139161 2.530996 8 7 0 4.746135 7.191250 3.479986 9 7 0 1.870582 7.727005 8.747131 10 7 0 -0.084004 9.144931 15.957680 11 6 0 5.185153 7.417379 1.457148 12 6 0 4.908830 5.969127 2.937694 13 6 0 4.398267 7.547551 4.833164 14 6 0 2.893257 7.321123 5.129243 15 6 0 2.002713 8.103232 4.109097 16 6 0 1.188286 7.402096 3.213878 17 6 0 0.434946 8.117558 2.294491 18 6 0 0.419820 9.513645 2.277671 19 6 0 1.253660 10.206721 3.140487 20 6 0 2.034988 9.495747 4.012574 21 6 0 2.540047 7.843619 6.467134 22 6 0 2.190768 7.122116 7.591766 23 6 0 1.766302 5.502499 9.344095 24 6 0 1.638446 6.849369 9.728969 25 6 0 1.271645 7.319078 11.074097 26 6 0 1.088747 6.426550 12.139392 27 6 0 0.740062 6.891739 13.397788 28 6 0 0.569725 8.267109 13.607338 29 6 0 0.752415 9.169085 12.549002 30 6 0 1.100503 8.693420 11.295590 31 6 0 0.209325 8.751050 14.903682 32 1 0 5.387053 7.879794 0.500190 33 1 0 4.812982 5.058664 3.511127 34 1 0 1.162595 6.319503 3.176761 35 1 0 -0.287951 10.011791 1.614688 36 1 0 2.549591 8.921491 6.592729 37 1 0 1.620521 4.619406 9.951627 38 1 0 1.220736 5.359252 12.000050 39 1 0 0.600630 6.196375 14.218037 40 1 0 0.620489 10.232810 12.714103 41 1 0 1.242994 9.383011 10.471324 42 1 0 4.653379 8.595557 4.974114 43 1 0 4.975062 6.932553 5.528036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089562 0.000000 3 F 5.668014 5.441992 0.000000 4 O 2.793435 4.952388 4.244605 0.000000 5 H 2.801786 4.456076 4.580345 0.967078 0.000000 6 N 6.810378 5.705319 5.640080 4.204035 4.794712 7 N 6.492280 5.422941 3.637539 4.008907 4.664635 8 N 5.282193 5.490910 3.725206 2.861133 3.645676 9 N 2.604213 7.646263 4.747802 4.206347 4.261290 10 N 9.346926 14.626279 11.591745 11.720854 11.640658 11 C 7.243916 5.529244 4.883605 4.602727 5.194013 12 C 5.537027 5.655536 4.998471 3.044254 3.761828 13 C 4.246254 5.835513 2.995720 2.351643 3.204144 14 C 3.329388 4.913440 2.857979 1.408100 1.953898 15 C 4.543654 3.621257 2.365822 2.466285 2.532875 16 C 5.051832 2.348283 3.635281 2.791913 2.493310 17 C 6.338380 1.348791 4.094069 4.179132 3.824983 18 C 7.076397 2.374202 3.628390 5.068254 4.832796 19 C 6.738920 3.629622 2.370850 4.899401 4.859414 20 C 5.561929 4.071100 1.375056 3.771192 3.890688 21 C 2.809484 5.815080 2.875024 2.395552 2.693845 22 C 1.772462 6.665582 4.185156 2.866052 2.987146 23 C 1.683024 8.409944 6.603553 4.428535 4.369992 24 C 2.562588 8.547682 6.068236 4.898723 4.878439 25 C 3.992442 9.774544 7.074982 6.358557 6.314348 26 C 4.677105 10.846698 8.428738 7.300737 7.223151 27 C 6.056395 12.024205 9.445586 8.642176 8.556935 28 C 6.763572 12.235629 9.302483 9.136410 9.068368 29 C 6.318066 11.302940 8.099734 8.410646 8.370836 30 C 5.010612 10.045986 6.895920 7.027432 7.003669 31 C 8.187571 13.545001 10.547771 10.561275 10.485797 32 H 8.291710 5.824181 5.460063 5.620111 6.150504 33 H 4.969723 6.043886 5.590787 2.744187 3.456865 34 H 4.758957 2.556856 4.535585 2.447858 1.986699 35 H 8.070512 2.588931 4.541881 6.110715 5.812515 36 H 3.758767 6.099526 2.203555 3.376445 3.655548 37 H 2.415729 9.181308 7.671534 5.200168 5.097251 38 H 4.386451 10.879485 8.812617 7.142005 7.050334 39 H 6.740410 12.877449 10.470843 9.422695 9.321179 40 H 7.154217 11.662491 8.234183 9.044576 9.017324 41 H 4.968394 9.380592 5.957663 6.602929 6.610984 42 H 4.911501 6.233866 2.330740 3.303499 4.068048 43 H 3.880606 6.730216 3.885990 2.530412 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007687 6.935784 6.024836 0.000000 10 N 15.554781 14.363872 13.521833 7.604140 0.000000 11 C 1.359372 1.320901 2.082245 8.014118 15.524621 12 C 1.321034 2.207841 1.346899 6.787536 14.301544 13 C 3.595904 2.433411 1.441892 4.662674 12.099473 14 C 4.352332 3.394859 2.483964 3.781496 11.377407 15 C 4.510347 3.316380 2.958691 4.655143 12.075945 16 C 4.499798 3.863977 3.574012 5.584619 12.925195 17 C 5.218971 4.490673 4.566158 6.621944 13.711584 18 C 5.917858 4.711583 5.055303 6.866637 13.694247 19 C 5.901824 4.252464 4.626630 6.161496 12.930475 20 C 5.222004 3.514947 3.597871 5.056827 12.136669 21 C 5.776293 4.608855 3.770341 2.379110 9.932246 22 C 6.738023 5.838737 4.841634 1.342862 8.902521 23 C 8.440384 7.956879 6.791102 2.305574 7.773702 24 C 8.859002 8.014899 6.987446 1.337213 6.858081 25 C 10.281745 9.325382 8.352182 2.437192 5.387105 26 C 11.267777 10.484642 9.431149 3.716165 4.831590 27 C 12.588557 11.709379 10.700521 4.858432 3.508419 28 C 13.005036 11.900455 11.007413 5.060194 2.592689 29 C 12.168088 10.898826 10.104884 4.217122 3.509881 30 C 10.799326 9.576471 8.753903 2.832248 4.831356 31 C 14.409367 13.252998 12.390176 6.458450 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445881 33 H 2.151464 3.234414 2.133861 6.572175 13.985518 34 H 4.316503 4.223892 3.700493 5.788897 13.148724 35 H 6.750212 5.609117 6.064389 7.794309 14.370611 36 H 6.286594 4.767117 4.184222 2.555249 9.730778 37 H 9.152160 8.850797 7.633216 3.342232 7.710930 38 H 11.107466 10.538999 9.400859 4.075541 5.629968 39 H 13.379788 12.610019 11.553387 5.821205 3.491284 40 H 12.672701 11.249849 10.561295 4.855786 3.492933 41 H 10.215259 8.838068 8.121245 2.471652 5.649575 42 H 4.206875 2.499571 2.052584 4.768018 11.974278 43 H 3.976662 3.231293 2.076979 4.542193 11.801112 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198946 3.791055 2.563539 1.563797 0.000000 16 C 4.365922 3.996514 3.598225 2.565561 1.398677 17 C 4.873998 5.004508 4.741063 3.835808 2.398102 18 C 5.270294 5.757643 5.120949 4.365376 2.801596 19 C 5.105947 5.599874 4.452515 3.869122 2.433917 20 C 4.557780 4.674546 3.170792 2.590862 1.396230 21 C 5.681393 4.645622 2.492088 1.479092 2.432379 22 C 6.832793 5.511591 3.558642 2.568485 3.623112 23 C 8.806772 7.150888 5.608742 4.726774 5.850206 24 C 9.018025 7.588917 5.663301 4.791094 5.769560 25 C 10.383203 9.014019 6.984069 6.162054 7.047027 26 C 11.483580 9.973641 8.098799 7.293744 8.254225 27 C 12.752020 11.297939 9.336239 8.555084 9.452079 28 C 13.025027 11.745206 9.600086 8.841481 9.607128 29 C 12.072567 10.949555 8.686528 7.940465 8.598330 30 C 10.728820 9.580165 7.345150 6.566658 7.266911 31 C 14.399542 13.153301 10.973194 10.236593 10.961705 32 H 1.081832 3.133811 4.456763 5.287652 4.952563 33 H 3.149742 1.080257 2.848566 3.379699 4.186236 34 H 4.510362 3.770171 3.836841 2.794749 2.180995 35 H 6.058932 6.715654 6.196104 5.450861 3.887392 36 H 5.965127 5.257542 2.898515 2.195695 2.671526 37 H 9.627638 7.863204 6.518326 5.672258 6.813095 38 H 11.450120 9.803075 8.139386 7.338545 8.390950 39 H 13.614294 12.077184 10.213892 9.440730 10.382322 40 H 12.469236 11.495522 9.142835 8.436438 8.971721 41 H 10.032931 9.047018 6.716660 5.959243 6.533984 42 H 3.746990 3.333226 1.087780 2.178595 2.831371 43 H 4.105036 2.764498 1.092594 2.154979 3.495531 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434269 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395453 2.722380 2.370438 1.369851 0.000000 21 C 3.550475 4.681607 4.983568 4.278507 3.001579 22 C 4.499918 5.668769 6.090589 5.496076 4.297559 23 C 6.443767 7.635965 8.236301 7.802388 6.666584 24 C 6.553973 7.637289 8.006576 7.404591 6.311714 25 C 7.861099 8.855457 9.105978 8.442806 7.428707 26 C 8.979220 10.010446 10.355247 9.762027 8.738450 27 C 10.206537 11.174925 11.429521 10.791901 9.825474 28 C 10.447721 11.314639 11.399021 10.666998 9.783458 29 C 9.510876 10.313171 10.282489 9.478823 8.638420 30 C 8.184699 9.044024 9.080692 8.295737 7.386428 31 C 11.808029 12.627111 12.650771 11.898839 11.068146 32 H 5.022145 5.272514 5.522890 5.428691 5.117077 33 H 4.326483 5.477612 6.377158 6.269660 5.258936 34 H 1.083534 2.130932 3.400385 3.888453 3.398262 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946941 4.857251 4.848329 3.905026 2.692914 37 H 7.302564 8.501434 9.180678 8.817273 7.695637 38 H 9.020591 10.120454 10.603070 10.099054 9.031797 39 H 11.085604 12.078467 12.393923 11.799214 10.821032 40 H 9.929229 10.633769 10.463105 9.594567 8.846506 41 H 7.523133 8.313538 8.235935 7.376977 6.508104 42 H 4.065666 5.020362 5.102618 4.185226 2.931018 43 H 4.462675 5.698482 6.162560 5.501763 4.184570 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788988 2.423631 0.000000 24 C 3.527178 2.224205 1.406604 0.000000 25 C 4.807088 3.606967 2.556864 1.471237 0.000000 26 C 6.024023 4.730662 3.021032 2.508203 1.401752 27 C 7.223572 5.988949 4.406312 3.777449 2.421723 28 C 7.419166 6.334501 5.220164 4.265431 2.794417 29 C 6.476234 5.552759 4.974259 3.757488 2.422286 30 C 5.109641 4.168452 3.799158 2.478752 1.402557 31 C 8.799491 7.748784 6.624672 5.695299 4.224310 32 H 6.611443 7.815418 9.847641 10.014199 11.360391 33 H 4.654050 5.271191 6.595662 7.207347 8.651534 34 H 3.879028 4.603651 6.250437 6.590798 7.961090 35 H 6.020364 7.086589 9.181362 8.919276 9.958086 36 H 1.085207 2.089158 4.457922 3.867800 4.927833 37 H 4.835573 3.486786 1.081757 2.241123 2.944466 38 H 6.206916 4.845783 2.715190 2.748224 2.168155 39 H 8.157895 6.876991 5.059207 4.653515 3.405155 40 H 6.958272 6.195202 5.919940 4.625466 3.406385 41 H 4.481697 3.781769 4.074662 2.669609 2.150343 42 H 2.694567 3.884274 6.082677 5.894713 7.090509 43 H 2.764281 3.470909 5.186859 5.365423 6.680082 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717255 2.450804 1.429893 2.452390 3.716967 32 H 12.492332 13.744774 13.969753 12.973666 11.643761 33 H 9.496735 10.848728 11.411960 10.726926 9.359050 34 H 8.963574 10.245750 10.627399 9.804451 8.459003 35 H 11.203510 12.232457 12.149205 11.015977 9.868424 36 H 6.254939 7.328242 7.317980 6.226422 4.926335 37 H 2.887017 4.220750 5.270117 5.310324 4.321371 38 H 1.084418 2.129140 3.385679 3.877563 3.409897 39 H 2.147558 1.084334 2.159131 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147629 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291707 9.443270 9.555976 8.539636 7.252142 43 H 7.685669 8.936996 9.298557 8.492749 7.167813 31 32 33 34 35 31 C 0.000000 32 H 15.330640 0.000000 33 H 12.830342 4.165822 0.000000 34 H 12.014234 5.238758 3.876447 0.000000 35 H 13.357924 6.163861 7.358632 4.263467 0.000000 36 H 8.635846 6.801129 5.435131 4.512531 5.832777 37 H 6.601879 10.683939 7.201721 6.999917 10.110620 38 H 4.578027 12.488318 9.222602 8.875578 11.479460 39 H 2.673873 14.626110 11.561843 11.056254 13.198159 40 H 2.675617 13.320528 11.359733 10.323214 11.138722 41 H 4.594958 10.902128 8.938072 7.912155 9.009948 42 H 10.879803 4.589835 3.830850 4.538333 6.140700 43 H 10.673422 5.132858 2.757834 4.520977 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536542 0.000000 38 H 6.610183 2.214325 0.000000 39 H 8.328868 4.661466 2.450464 0.000000 40 H 6.550741 6.335743 4.962029 4.307554 0.000000 41 H 4.118701 4.806718 4.304431 4.960357 2.477847 42 H 2.674336 7.055752 8.462888 10.374535 8.879877 43 H 3.312455 6.014295 7.645731 9.756728 9.027378 41 42 43 41 H 0.000000 42 H 6.516911 0.000000 43 H 6.661019 1.782104 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149171 0.0583585 0.0551927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6054859569 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000093 -0.000052 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2908 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2514 1728. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 6 cycles NFock= 6 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 -0.000000481 -0.000000086 -0.000000076 2 9 -0.000001340 0.000001008 0.000000605 3 9 0.000000239 -0.000000134 -0.000000030 4 8 -0.000000926 -0.000000190 -0.000000276 5 1 -0.000000997 0.000000243 -0.000000016 6 7 -0.000001679 -0.000000655 -0.000000813 7 7 -0.000000973 -0.000000577 -0.000000752 8 7 -0.000000835 -0.000000665 -0.000000683 9 7 0.000000531 -0.000000033 -0.000000026 10 7 0.000002657 0.000000193 0.000000619 11 6 -0.000001371 -0.000000466 -0.000000696 12 6 -0.000001534 -0.000000610 -0.000000751 13 6 -0.000000654 -0.000000549 -0.000000497 14 6 -0.000000493 0.000000131 -0.000000204 15 6 -0.000000466 -0.000000033 0.000000215 16 6 -0.000000947 0.000000573 0.000000209 17 6 -0.000001034 0.000000723 0.000000398 18 6 -0.000000533 0.000000722 0.000000571 19 6 -0.000000163 0.000000409 0.000000407 20 6 -0.000000205 0.000000280 -0.000000014 21 6 -0.000000045 -0.000000177 -0.000000200 22 6 0.000000032 0.000000081 0.000000096 23 6 0.000000032 0.000000033 -0.000000060 24 6 0.000000393 -0.000000038 0.000000271 25 6 0.000000948 0.000000092 0.000000195 26 6 0.000000984 0.000000034 0.000000082 27 6 0.000001388 0.000000070 0.000000352 28 6 0.000001851 0.000000076 0.000000349 29 6 0.000001830 0.000000201 0.000000389 30 6 0.000001415 -0.000000020 0.000000251 31 6 0.000002266 0.000000222 0.000000696 32 1 -0.000001478 -0.000000621 -0.000000787 33 1 -0.000001573 -0.000000582 -0.000000738 34 1 -0.000001301 0.000000458 0.000000225 35 1 -0.000000636 0.000000949 0.000000721 36 1 0.000000307 -0.000000068 -0.000000027 37 1 -0.000000105 -0.000000011 -0.000000011 38 1 0.000000615 0.000000026 0.000000117 39 1 0.000001394 0.000000080 0.000000334 40 1 0.000002166 0.000000159 0.000000518 41 1 0.000001374 0.000000093 0.000000310 42 1 -0.000000133 -0.000000606 -0.000000575 43 1 -0.000000522 -0.000000735 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002657 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000035 Search for a local minimum. Step number 122 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 122 DE= 2.23D-10 DEPred=-9.49D-12 R=-2.35D+01 Trust test=-2.35D+01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00036 0.00360 0.00473 0.00683 0.00975 Eigenvalues --- 0.01154 0.01504 0.01533 0.01702 0.01789 Eigenvalues --- 0.01823 0.01891 0.01918 0.02058 0.02065 Eigenvalues --- 0.02113 0.02126 0.02132 0.02165 0.02171 Eigenvalues --- 0.02175 0.02191 0.02202 0.02234 0.02242 Eigenvalues --- 0.02330 0.02416 0.02444 0.02476 0.02515 Eigenvalues --- 0.02527 0.04148 0.04650 0.04882 0.05262 Eigenvalues --- 0.05494 0.06215 0.06370 0.07069 0.07337 Eigenvalues --- 0.07488 0.08397 0.09408 0.11631 0.12732 Eigenvalues --- 0.14861 0.15711 0.15907 0.15932 0.15993 Eigenvalues --- 0.16000 0.16007 0.16031 0.16051 0.16113 Eigenvalues --- 0.16202 0.16445 0.18796 0.21362 0.22015 Eigenvalues --- 0.22557 0.23003 0.23111 0.23603 0.23818 Eigenvalues --- 0.23943 0.24265 0.24300 0.24808 0.25052 Eigenvalues --- 0.25170 0.25303 0.25541 0.25805 0.26376 Eigenvalues --- 0.27530 0.28531 0.31793 0.33576 0.34385 Eigenvalues --- 0.34519 0.34551 0.35006 0.35221 0.35327 Eigenvalues --- 0.35360 0.35410 0.35444 0.35588 0.35820 Eigenvalues --- 0.35866 0.36044 0.36284 0.36769 0.39186 Eigenvalues --- 0.40141 0.40721 0.41305 0.41849 0.42391 Eigenvalues --- 0.42893 0.43835 0.44994 0.45594 0.45713 Eigenvalues --- 0.46535 0.46596 0.46897 0.47228 0.48714 Eigenvalues --- 0.49300 0.50514 0.51468 0.52090 0.52214 Eigenvalues --- 0.53208 0.54033 0.54404 0.55753 0.57054 Eigenvalues --- 0.59951 0.66567 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.45469819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44019 0.55981 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18046 -0.00000 -0.00000 -0.00000 -0.00000 3.18046 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 0.00000 0.00000 0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 0.00000 -0.00000 0.00000 0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 -0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R12 2.72478 0.00000 0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 0.00000 -0.00000 0.00000 2.53764 R14 2.52697 0.00000 -0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 0.00000 -0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 -0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 0.00000 2.79508 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 0.00000 0.00000 -0.00000 0.00000 2.62167 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 -0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 -0.00000 0.00000 -0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 -0.00000 -0.00000 -0.00000 -0.00000 2.65810 R34 2.04423 0.00000 -0.00000 0.00000 -0.00000 2.04423 R35 2.78024 -0.00000 -0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65045 -0.00000 -0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 -0.00000 0.00000 -0.00000 0.00000 2.04925 R40 2.64870 0.00000 0.00000 -0.00000 0.00000 2.64870 R41 2.04909 0.00000 0.00000 -0.00000 0.00000 2.04909 R42 2.65034 0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 0.00000 0.00000 -0.00000 0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 -0.00000 0.00000 -0.00000 1.55400 A2 1.90748 -0.00000 -0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 0.00000 -0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 -0.00000 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0.00000 0.00000 0.06789 D59 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 -0.00000 -0.00000 -0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 -0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 0.00000 0.00000 -0.00000 0.00000 -0.03613 D68 3.05220 -0.00000 0.00000 -0.00000 0.00000 3.05220 D69 3.06469 0.00000 -0.00000 -0.00000 -0.00000 3.06469 D70 -0.03856 -0.00000 -0.00000 -0.00000 -0.00000 -0.03856 D71 0.07741 0.00000 -0.00000 0.00000 -0.00000 0.07741 D72 -3.12299 0.00000 -0.00001 0.00000 -0.00001 -3.12300 D73 -3.06783 0.00000 -0.00000 0.00000 -0.00000 -3.06783 D74 0.01496 0.00000 -0.00000 0.00000 -0.00000 0.01496 D75 0.00353 -0.00000 0.00000 -0.00000 0.00000 0.00353 D76 3.13518 -0.00000 -0.00000 -0.00000 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-0.00408 D95 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 -0.00000 0.00000 3.14098 D97 3.13904 -0.00000 -0.00000 0.00000 -0.00000 3.13904 D98 -0.00213 -0.00000 -0.00000 0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14076 -0.00000 -0.00000 0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.140342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190300 5.354455 7.722096 2 9 0 -0.344022 7.429764 1.434628 3 9 0 2.934375 10.161149 4.812041 4 8 0 2.704715 5.928745 5.037167 5 1 0 1.758427 5.737537 4.980427 6 7 0 5.193133 6.072007 1.651738 7 7 0 4.919343 8.139144 2.531001 8 7 0 4.746134 7.191237 3.479993 9 7 0 1.870575 7.727008 8.747129 10 7 0 -0.083989 9.144921 15.957688 11 6 0 5.185163 7.417356 1.457157 12 6 0 4.908824 5.969111 2.937705 13 6 0 4.398262 7.547543 4.833168 14 6 0 2.893249 7.321125 5.129242 15 6 0 2.002714 8.103240 4.109093 16 6 0 1.188287 7.402111 3.213869 17 6 0 0.434955 8.117578 2.294479 18 6 0 0.419836 9.513666 2.277663 19 6 0 1.253677 10.206735 3.140483 20 6 0 2.034998 9.495756 4.012572 21 6 0 2.540038 7.843622 6.467132 22 6 0 2.190756 7.122119 7.591763 23 6 0 1.766284 5.502501 9.344090 24 6 0 1.638438 6.849372 9.728967 25 6 0 1.271643 7.319078 11.074097 26 6 0 1.088808 6.426553 12.139405 27 6 0 0.740127 6.891739 13.397803 28 6 0 0.569732 8.267104 13.607342 29 6 0 0.752359 9.169077 12.548993 30 6 0 1.100444 8.693416 11.295579 31 6 0 0.209337 8.751043 14.903689 32 1 0 5.387070 7.879768 0.500198 33 1 0 4.812968 5.058650 3.511142 34 1 0 1.162589 6.319518 3.176750 35 1 0 -0.287930 10.011817 1.614677 36 1 0 2.549587 8.921494 6.592728 37 1 0 1.620496 4.619409 9.951621 38 1 0 1.220848 5.359261 12.000071 39 1 0 0.600745 6.196378 14.218063 40 1 0 0.620389 10.232798 12.714085 41 1 0 1.242887 9.383004 10.471303 42 1 0 4.653379 8.595548 4.974117 43 1 0 4.975050 6.932544 5.528045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089566 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793434 4.952388 4.244605 0.000000 5 H 2.801788 4.456076 4.580344 0.967078 0.000000 6 N 6.810370 5.705325 5.640088 4.204031 4.794710 7 N 6.492275 5.422939 3.637547 4.008904 4.664632 8 N 5.282187 5.490911 3.725212 2.861131 3.645673 9 N 2.604213 7.646271 4.747802 4.206347 4.261293 10 N 9.346924 14.626300 11.591750 11.720854 11.640663 11 C 7.243910 5.529245 4.883615 4.602723 5.194010 12 C 5.537018 5.655541 4.998477 3.044251 3.761826 13 C 4.246250 5.835512 2.995721 2.351643 3.204143 14 C 3.329388 4.913440 2.857979 1.408100 1.953898 15 C 4.543655 3.621257 2.365822 2.466284 2.532874 16 C 5.051835 2.348283 3.635281 2.791913 2.493310 17 C 6.338384 1.348791 4.094069 4.179132 3.824982 18 C 7.076400 2.374202 3.628390 5.068254 4.832795 19 C 6.738922 3.629622 2.370850 4.899401 4.859413 20 C 5.561930 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815082 2.875024 2.395552 2.693845 22 C 1.772462 6.665587 4.185156 2.866052 2.987148 23 C 1.683024 8.409954 6.603552 4.428535 4.369996 24 C 2.562588 8.547693 6.068235 4.898723 4.878443 25 C 3.992441 9.774558 7.074983 6.358557 6.314353 26 C 4.677103 10.846735 8.428735 7.300736 7.223164 27 C 6.056393 12.024243 9.445585 8.642176 8.556948 28 C 6.763571 12.235647 9.302487 9.136409 9.068373 29 C 6.318065 11.302936 8.099742 8.410646 8.370833 30 C 5.010611 10.045977 6.895927 7.027433 7.003664 31 C 8.187570 13.545020 10.547776 10.561275 10.485801 32 H 8.291704 5.824181 5.460074 5.620107 6.150500 33 H 4.969711 6.043893 5.590791 2.744185 3.456864 34 H 4.758961 2.556856 4.535584 2.447858 1.986699 35 H 8.070514 2.588930 4.541881 6.110715 5.812514 36 H 3.758767 6.099527 2.203554 3.376445 3.655548 37 H 2.415730 9.181317 7.671534 5.200168 5.097255 38 H 4.386449 10.879540 8.812609 7.142003 7.050354 39 H 6.740408 12.877501 10.470840 9.422694 9.321196 40 H 7.154216 11.662472 8.234195 9.044576 9.017316 41 H 4.968393 9.380561 5.957674 6.602929 6.610970 42 H 4.911500 6.233863 2.330740 3.303499 4.068048 43 H 3.880600 6.730216 3.885989 2.530413 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007684 6.935783 6.024833 0.000000 10 N 15.554775 14.363873 13.521828 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014117 15.524621 12 C 1.321034 2.207841 1.346898 6.787530 14.301535 13 C 3.595904 2.433411 1.441892 4.662671 12.099468 14 C 4.352332 3.394859 2.483964 3.781496 11.377409 15 C 4.510352 3.316381 2.958694 4.655147 12.075953 16 C 4.499803 3.863975 3.574012 5.584625 12.925207 17 C 5.218979 4.490673 4.566160 6.621951 13.711601 18 C 5.917868 4.711587 5.055307 6.866643 13.694265 19 C 5.901835 4.252471 4.626635 6.161501 12.930489 20 C 5.222013 3.514953 3.597876 5.056831 12.136679 21 C 5.776293 4.608856 3.770341 2.379110 9.932248 22 C 6.738020 5.838736 4.841631 1.342862 8.902521 23 C 8.440374 7.956874 6.791095 2.305574 7.773700 24 C 8.858994 8.014896 6.987440 1.337213 6.858080 25 C 10.281737 9.325380 8.352176 2.437192 5.387105 26 C 11.267757 10.484626 9.431128 3.716164 4.831590 27 C 12.588538 11.709366 10.700503 4.858432 3.508419 28 C 13.005029 11.900455 11.007408 5.060195 2.592689 29 C 12.168093 10.898838 10.104892 4.217124 3.509881 30 C 10.799332 9.576484 8.753912 2.832250 4.831356 31 C 14.409360 13.252999 12.390171 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445884 33 H 2.151464 3.234414 2.133861 6.572167 13.985504 34 H 4.316504 4.223888 3.700492 5.788903 13.148735 35 H 6.750224 5.609121 6.064393 7.794316 14.370632 36 H 6.286597 4.767121 4.184224 2.555249 9.730782 37 H 9.152149 8.850792 7.633209 3.342231 7.710925 38 H 11.107433 10.538971 9.400825 4.075538 5.629969 39 H 13.379762 12.609998 11.553361 5.821204 3.491284 40 H 12.672715 11.249871 10.561313 4.855790 3.492933 41 H 10.215276 8.838094 8.121268 2.471657 5.649576 42 H 4.206875 2.499571 2.052584 4.768017 11.974277 43 H 3.976662 3.231294 2.076979 4.542185 11.801099 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791059 2.563539 1.563797 0.000000 16 C 4.365923 3.996518 3.598224 2.565561 1.398677 17 C 4.874002 5.004514 4.741063 3.835808 2.398103 18 C 5.270302 5.757651 5.120949 4.365376 2.801596 19 C 5.105958 5.599882 4.452516 3.869122 2.433917 20 C 4.557788 4.674553 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492087 1.479092 2.432379 22 C 6.832791 5.511586 3.558640 2.568485 3.623114 23 C 8.806765 7.150877 5.608736 4.726774 5.850209 24 C 9.018021 7.588908 5.663296 4.791093 5.769564 25 C 10.383200 9.014010 6.984063 6.162054 7.047032 26 C 11.483564 9.973617 8.098777 7.293740 8.254236 27 C 12.752006 11.297917 9.336220 8.555082 9.452090 28 C 13.025025 11.745197 9.600080 8.841482 9.607135 29 C 12.072576 10.949559 8.686537 7.940469 8.598332 30 C 10.728831 9.580170 7.345160 6.566662 7.266911 31 C 14.399541 13.153292 10.973190 10.236594 10.961713 32 H 1.081832 3.133811 4.456764 5.287653 4.952567 33 H 3.149742 1.080257 2.848565 3.379699 4.186240 34 H 4.510360 3.770173 3.836840 2.794749 2.180994 35 H 6.058942 6.715663 6.196105 5.450860 3.887393 36 H 5.965131 5.257543 2.898515 2.195695 2.671526 37 H 9.627631 7.863193 6.518321 5.672258 6.813098 38 H 11.450092 9.803038 8.139351 7.338538 8.390964 39 H 13.614272 12.077155 10.213865 9.440726 10.382337 40 H 12.469255 11.495535 9.142854 8.436444 8.971719 41 H 10.032953 9.047035 6.716686 5.959250 6.533977 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550476 4.681608 4.983569 4.278507 3.001580 22 C 4.499922 5.668773 6.090593 5.496078 4.297560 23 C 6.443773 7.635972 8.236307 7.802392 6.666587 24 C 6.553980 7.637298 8.006584 7.404597 6.311718 25 C 7.861108 8.855469 9.105990 8.442815 7.428713 26 C 8.979242 10.010477 10.355276 9.762046 8.738461 27 C 10.206559 11.174955 11.429550 10.791921 9.825486 28 C 10.447732 11.314654 11.399036 10.667010 9.783466 29 C 9.510875 10.313168 10.282487 9.478825 8.638424 30 C 8.184694 9.044018 9.080686 8.295735 7.386429 31 C 11.808041 12.627127 12.650788 11.898853 11.068155 32 H 5.022146 5.272518 5.522900 5.428703 5.117087 33 H 4.326488 5.477619 6.377166 6.269667 5.258941 34 H 1.083534 2.130932 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946942 4.857251 4.848329 3.905025 2.692914 37 H 7.302570 8.501442 9.180684 8.817277 7.695640 38 H 9.020623 10.120497 10.603109 10.099079 9.031809 39 H 11.085634 12.078508 12.393962 11.799240 10.821046 40 H 9.929220 10.633754 10.463092 9.594561 8.846507 41 H 7.523115 8.313513 8.235911 7.376962 6.508100 42 H 4.065664 5.020360 5.102616 4.185225 2.931018 43 H 4.462675 5.698483 6.162560 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224205 1.406604 0.000000 25 C 4.807088 3.606967 2.556863 1.471237 0.000000 26 C 6.024021 4.730660 3.021031 2.508202 1.401752 27 C 7.223570 5.988948 4.406311 3.777449 2.421722 28 C 7.419167 6.334501 5.220162 4.265430 2.794417 29 C 6.476238 5.552760 4.974256 3.757488 2.422286 30 C 5.109646 4.168454 3.799156 2.478752 1.402557 31 C 8.799492 7.748785 6.624670 5.695299 4.224309 32 H 6.611445 7.815418 9.847635 10.014196 11.360389 33 H 4.654048 5.271183 6.595648 7.207335 8.651521 34 H 3.879029 4.603654 6.250444 6.590806 7.961099 35 H 6.020364 7.086592 9.181369 8.919285 9.958099 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241122 2.944463 38 H 6.206909 4.845779 2.715190 2.748222 2.168154 39 H 8.157892 6.876989 5.059206 4.653514 3.405155 40 H 6.958279 6.195205 5.919937 4.625466 3.406385 41 H 4.481705 3.781772 4.074660 2.669609 2.150343 42 H 2.694569 3.884274 6.082674 5.894710 7.090506 43 H 2.764278 3.470903 5.186849 5.365412 6.680069 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429893 2.452390 3.716967 32 H 12.492318 13.744763 13.969753 12.973678 11.643772 33 H 9.496707 10.848702 11.411945 10.726925 9.359050 34 H 8.963597 10.245772 10.627409 9.804449 8.458997 35 H 11.203544 12.232491 12.149223 11.015973 9.868416 36 H 6.254936 7.328240 7.317982 6.226429 4.926342 37 H 2.887015 4.220747 5.270112 5.310318 4.321366 38 H 1.084418 2.129140 3.385679 3.877563 3.409897 39 H 2.147559 1.084334 2.159131 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147629 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291686 9.443252 9.555974 8.539651 7.252159 43 H 7.685635 8.936965 9.298544 8.492756 7.167823 31 32 33 34 35 31 C 0.000000 32 H 15.330642 0.000000 33 H 12.830328 4.165823 0.000000 34 H 12.014245 5.238754 3.876451 0.000000 35 H 13.357943 6.163872 7.358641 4.263466 0.000000 36 H 8.635849 6.801134 5.435130 4.512532 5.832777 37 H 6.601874 10.683932 7.201707 6.999923 10.110627 38 H 4.578027 12.488292 9.222561 8.875612 11.479508 39 H 2.673873 14.626091 11.561809 11.056284 13.198206 40 H 2.675617 13.320550 11.359741 10.323202 11.138704 41 H 4.594959 10.902151 8.938085 7.912136 9.009918 42 H 10.879802 4.589835 3.830850 4.538331 6.140699 43 H 10.673409 5.132858 2.757833 4.520977 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610175 2.214328 0.000000 39 H 8.328864 4.661464 2.450465 0.000000 40 H 6.550751 6.335737 4.962029 4.307554 0.000000 41 H 4.118713 4.806713 4.304431 4.960357 2.477848 42 H 2.674338 7.055750 8.462852 10.374508 8.879905 43 H 3.312453 6.014287 7.645677 9.756685 9.027399 41 42 43 41 H 0.000000 42 H 6.516947 0.000000 43 H 6.661050 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149171 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6052525356 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000052 0.000029 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2544. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1171 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1770 1230. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 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 -0.000000442 -0.000000061 -0.000000130 2 9 -0.000001389 0.000000993 0.000000598 3 9 0.000000213 -0.000000130 -0.000000070 4 8 -0.000000939 -0.000000079 -0.000000220 5 1 -0.000000995 0.000000222 0.000000010 6 7 -0.000001732 -0.000000614 -0.000000795 7 7 -0.000000905 -0.000000540 -0.000000696 8 7 -0.000000952 -0.000000594 -0.000000658 9 7 0.000000481 -0.000000029 0.000000103 10 7 0.000002665 0.000000197 0.000000626 11 6 -0.000001391 -0.000000580 -0.000000730 12 6 -0.000001431 -0.000000632 -0.000000773 13 6 -0.000000546 -0.000000531 -0.000000510 14 6 -0.000000534 -0.000000115 -0.000000205 15 6 -0.000000535 0.000000186 0.000000078 16 6 -0.000000947 0.000000481 0.000000238 17 6 -0.000000981 0.000000711 0.000000450 18 6 -0.000000584 0.000000730 0.000000519 19 6 -0.000000151 0.000000462 0.000000377 20 6 -0.000000150 0.000000179 0.000000123 21 6 -0.000000029 -0.000000081 -0.000000107 22 6 0.000000032 -0.000000029 -0.000000026 23 6 -0.000000005 0.000000018 0.000000001 24 6 0.000000470 0.000000021 0.000000133 25 6 0.000000941 0.000000050 0.000000201 26 6 0.000000956 0.000000066 0.000000139 27 6 0.000001392 0.000000015 0.000000298 28 6 0.000001845 0.000000124 0.000000393 29 6 0.000001855 0.000000170 0.000000370 30 6 0.000001408 0.000000033 0.000000301 31 6 0.000002268 0.000000196 0.000000634 32 1 -0.000001487 -0.000000611 -0.000000774 33 1 -0.000001563 -0.000000581 -0.000000776 34 1 -0.000001284 0.000000473 0.000000183 35 1 -0.000000611 0.000000972 0.000000717 36 1 0.000000307 -0.000000095 -0.000000024 37 1 -0.000000108 0.000000006 -0.000000022 38 1 0.000000603 0.000000027 0.000000128 39 1 0.000001385 0.000000082 0.000000333 40 1 0.000002180 0.000000162 0.000000522 41 1 0.000001388 0.000000089 0.000000324 42 1 -0.000000179 -0.000000616 -0.000000564 43 1 -0.000000518 -0.000000746 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002665 RMS 0.000000754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000013 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= -1.36D-11 DEPred=-1.14D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00036 0.00360 0.00473 0.00683 0.00975 Eigenvalues --- 0.01154 0.01504 0.01533 0.01702 0.01789 Eigenvalues --- 0.01823 0.01891 0.01918 0.02058 0.02065 Eigenvalues --- 0.02113 0.02126 0.02132 0.02165 0.02171 Eigenvalues --- 0.02175 0.02191 0.02202 0.02234 0.02242 Eigenvalues --- 0.02330 0.02416 0.02444 0.02476 0.02515 Eigenvalues --- 0.02527 0.04148 0.04650 0.04882 0.05262 Eigenvalues --- 0.05494 0.06215 0.06370 0.07069 0.07337 Eigenvalues --- 0.07488 0.08397 0.09408 0.11631 0.12732 Eigenvalues --- 0.14861 0.15711 0.15907 0.15932 0.15993 Eigenvalues --- 0.16000 0.16007 0.16031 0.16051 0.16113 Eigenvalues --- 0.16202 0.16445 0.18796 0.21362 0.22015 Eigenvalues --- 0.22557 0.23003 0.23111 0.23603 0.23818 Eigenvalues --- 0.23943 0.24265 0.24300 0.24808 0.25052 Eigenvalues --- 0.25170 0.25303 0.25541 0.25805 0.26376 Eigenvalues --- 0.27530 0.28531 0.31793 0.33576 0.34385 Eigenvalues --- 0.34519 0.34551 0.35006 0.35221 0.35327 Eigenvalues --- 0.35360 0.35410 0.35444 0.35588 0.35820 Eigenvalues --- 0.35866 0.36044 0.36284 0.36769 0.39186 Eigenvalues --- 0.40141 0.40721 0.41305 0.41849 0.42391 Eigenvalues --- 0.42893 0.43835 0.44994 0.45594 0.45713 Eigenvalues --- 0.46535 0.46596 0.46897 0.47228 0.48714 Eigenvalues --- 0.49300 0.50514 0.51468 0.52090 0.52214 Eigenvalues --- 0.53208 0.54033 0.54404 0.55753 0.57054 Eigenvalues --- 0.59951 0.66567 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.20401956D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79727 0.20273 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 -0.00000 0.00000 -0.00000 3.34947 R2 3.18046 0.00000 0.00000 -0.00000 0.00000 3.18046 R3 2.54885 0.00000 0.00000 -0.00000 0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 -0.00000 1.82751 R6 2.66092 0.00000 -0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 -0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 -0.00000 0.00000 0.00000 2.72478 R13 2.53764 0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 -0.00000 -0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 0.00000 -0.00000 0.00000 2.19737 R16 2.04437 -0.00000 -0.00000 -0.00000 -0.00000 2.04437 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 -0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 -0.00000 0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 0.00000 -0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 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1.78568 -0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 0.00000 -0.00000 0.00000 0.00000 1.91556 A6 2.11322 0.00000 -0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 -0.00000 -0.00000 0.00000 -0.00000 2.12130 A12 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 A13 2.21616 0.00000 -0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A16 1.87873 -0.00000 -0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92154 0.00000 -0.00000 0.00000 0.00000 1.92155 A19 1.88471 0.00000 -0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 0.00000 -0.00000 0.00000 1.91355 A21 1.83577 0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.241138D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190305 5.354455 7.722097 2 9 0 -0.344025 7.429759 1.434632 3 9 0 2.934372 10.161149 4.812040 4 8 0 2.704719 5.928745 5.037168 5 1 0 1.758431 5.737536 4.980428 6 7 0 5.193133 6.072009 1.651737 7 7 0 4.919341 8.139146 2.530999 8 7 0 4.746134 7.191239 3.479992 9 7 0 1.870577 7.727008 8.747129 10 7 0 -0.083993 9.144922 15.957686 11 6 0 5.185161 7.417359 1.457155 12 6 0 4.908826 5.969113 2.937704 13 6 0 4.398263 7.547546 4.833167 14 6 0 2.893250 7.321125 5.129242 15 6 0 2.002714 8.103239 4.109093 16 6 0 1.188287 7.402109 3.213871 17 6 0 0.434953 8.117574 2.294482 18 6 0 0.419832 9.513662 2.277665 19 6 0 1.253673 10.206733 3.140484 20 6 0 2.034995 9.495755 4.012572 21 6 0 2.540039 7.843622 6.467132 22 6 0 2.190758 7.122119 7.591764 23 6 0 1.766288 5.502501 9.344091 24 6 0 1.638440 6.849371 9.728967 25 6 0 1.271644 7.319078 11.074097 26 6 0 1.088796 6.426552 12.139402 27 6 0 0.740114 6.891739 13.397800 28 6 0 0.569731 8.267104 13.607342 29 6 0 0.752371 9.169078 12.548995 30 6 0 1.100456 8.693416 11.295581 31 6 0 0.209334 8.751044 14.903688 32 1 0 5.387067 7.879770 0.500196 33 1 0 4.812972 5.058653 3.511141 34 1 0 1.162590 6.319516 3.176752 35 1 0 -0.287935 10.011812 1.614680 36 1 0 2.549587 8.921494 6.592728 37 1 0 1.620502 4.619409 9.951622 38 1 0 1.220826 5.359259 12.000066 39 1 0 0.600722 6.196376 14.218058 40 1 0 0.620409 10.232800 12.714089 41 1 0 1.242909 9.383005 10.471307 42 1 0 4.653379 8.595551 4.974115 43 1 0 4.975052 6.932547 5.528043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089565 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793434 4.952388 4.244605 0.000000 5 H 2.801788 4.456076 4.580344 0.967078 0.000000 6 N 6.810370 5.705325 5.640087 4.204031 4.794709 7 N 6.492276 5.422940 3.637547 4.008904 4.664632 8 N 5.282187 5.490911 3.725211 2.861131 3.645673 9 N 2.604213 7.646270 4.747803 4.206347 4.261293 10 N 9.346925 14.626296 11.591750 11.720855 11.640662 11 C 7.243910 5.529246 4.883614 4.602723 5.194010 12 C 5.537019 5.655542 4.998476 3.044251 3.761826 13 C 4.246250 5.835512 2.995721 2.351643 3.204143 14 C 3.329388 4.913440 2.857979 1.408100 1.953898 15 C 4.543655 3.621257 2.365822 2.466285 2.532874 16 C 5.051834 2.348283 3.635281 2.791913 2.493309 17 C 6.338383 1.348791 4.094069 4.179132 3.824982 18 C 7.076399 2.374202 3.628390 5.068254 4.832795 19 C 6.738921 3.629622 2.370850 4.899401 4.859413 20 C 5.561930 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815081 2.875024 2.395552 2.693845 22 C 1.772462 6.665586 4.185156 2.866052 2.987148 23 C 1.683024 8.409952 6.603552 4.428535 4.369995 24 C 2.562588 8.547691 6.068236 4.898723 4.878443 25 C 3.992441 9.774555 7.074983 6.358557 6.314352 26 C 4.677103 10.846728 8.428736 7.300736 7.223161 27 C 6.056393 12.024235 9.445585 8.642176 8.556945 28 C 6.763571 12.235643 9.302487 9.136409 9.068372 29 C 6.318065 11.302937 8.099741 8.410646 8.370833 30 C 5.010611 10.045979 6.895926 7.027432 7.003665 31 C 8.187570 13.545016 10.547776 10.561275 10.485801 32 H 8.291704 5.824182 5.460073 5.620107 6.150500 33 H 4.969711 6.043893 5.590791 2.744185 3.456863 34 H 4.758960 2.556856 4.535584 2.447858 1.986699 35 H 8.070513 2.588930 4.541881 6.110715 5.812513 36 H 3.758767 6.099526 2.203554 3.376445 3.655548 37 H 2.415729 9.181315 7.671534 5.200167 5.097254 38 H 4.386449 10.879528 8.812611 7.142003 7.050350 39 H 6.740409 12.877490 10.470841 9.422694 9.321192 40 H 7.154216 11.662476 8.234193 9.044576 9.017318 41 H 4.968393 9.380567 5.957672 6.602929 6.610973 42 H 4.911501 6.233863 2.330740 3.303499 4.068048 43 H 3.880601 6.730216 3.885988 2.530413 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007684 6.935784 6.024834 0.000000 10 N 15.554776 14.363874 13.521829 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014117 15.524621 12 C 1.321034 2.207841 1.346899 6.787530 14.301536 13 C 3.595904 2.433411 1.441892 4.662671 12.099469 14 C 4.352332 3.394859 2.483964 3.781496 11.377408 15 C 4.510352 3.316381 2.958694 4.655146 12.075952 16 C 4.499803 3.863976 3.574013 5.584624 12.925205 17 C 5.218979 4.490673 4.566160 6.621950 13.711598 18 C 5.917869 4.711588 5.055307 6.866642 13.694261 19 C 5.901835 4.252471 4.626635 6.161500 12.930486 20 C 5.222013 3.514953 3.597876 5.056830 12.136678 21 C 5.776293 4.608856 3.770341 2.379110 9.932247 22 C 6.738020 5.838737 4.841631 1.342862 8.902521 23 C 8.440374 7.956875 6.791095 2.305574 7.773701 24 C 8.858995 8.014897 6.987441 1.337213 6.858081 25 C 10.281738 9.325381 8.352177 2.437192 5.387105 26 C 11.267759 10.484629 9.431132 3.716164 4.831590 27 C 12.588540 11.709369 10.700506 4.858432 3.508419 28 C 13.005029 11.900456 11.007409 5.060194 2.592689 29 C 12.168092 10.898837 10.104891 4.217124 3.509881 30 C 10.799330 9.576482 8.753911 2.832250 4.831356 31 C 14.409361 13.253000 12.390172 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966658 16.445884 33 H 2.151464 3.234414 2.133861 6.572167 13.985505 34 H 4.316504 4.223888 3.700492 5.788901 13.148733 35 H 6.750225 5.609122 6.064394 7.794314 14.370627 36 H 6.286597 4.767121 4.184224 2.555249 9.730781 37 H 9.152149 8.850793 7.633209 3.342231 7.710926 38 H 11.107438 10.538976 9.400831 4.075538 5.629969 39 H 13.379766 12.610002 11.553366 5.821204 3.491284 40 H 12.672712 11.249868 10.561310 4.855789 3.492933 41 H 10.215273 8.838090 8.121264 2.471656 5.649576 42 H 4.206875 2.499571 2.052584 4.768018 11.974278 43 H 3.976662 3.231294 2.076979 4.542186 11.801101 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791059 2.563539 1.563797 0.000000 16 C 4.365924 3.996518 3.598224 2.565561 1.398677 17 C 4.874002 5.004514 4.741063 3.835808 2.398103 18 C 5.270303 5.757651 5.120949 4.365376 2.801596 19 C 5.105958 5.599882 4.452516 3.869122 2.433917 20 C 4.557788 4.674553 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492087 1.479092 2.432379 22 C 6.832791 5.511586 3.558640 2.568485 3.623113 23 C 8.806766 7.150878 5.608737 4.726774 5.850208 24 C 9.018022 7.588908 5.663297 4.791093 5.769564 25 C 10.383200 9.014010 6.984064 6.162054 7.047031 26 C 11.483566 9.973621 8.098781 7.293741 8.254234 27 C 12.752009 11.297920 9.336224 8.555082 9.452088 28 C 13.025026 11.745198 9.600081 8.841482 9.607133 29 C 12.072575 10.949557 8.686535 7.940468 8.598332 30 C 10.728829 9.580168 7.345158 6.566661 7.266911 31 C 14.399542 13.153293 10.973191 10.236594 10.961712 32 H 1.081832 3.133811 4.456764 5.287652 4.952567 33 H 3.149742 1.080257 2.848565 3.379699 4.186240 34 H 4.510361 3.770173 3.836840 2.794749 2.180994 35 H 6.058943 6.715663 6.196105 5.450860 3.887393 36 H 5.965131 5.257543 2.898515 2.195695 2.671526 37 H 9.627631 7.863194 6.518322 5.672258 6.813097 38 H 11.450096 9.803044 8.139358 7.338539 8.390961 39 H 13.614276 12.077159 10.213870 9.440727 10.382334 40 H 12.469252 11.495532 9.142850 8.436443 8.971720 41 H 10.032949 9.047031 6.716680 5.959248 6.533978 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550476 4.681608 4.983568 4.278507 3.001580 22 C 4.499921 5.668772 6.090592 5.496077 4.297560 23 C 6.443771 7.635971 8.236306 7.802391 6.666586 24 C 6.553979 7.637296 8.006582 7.404596 6.311717 25 C 7.861106 8.855467 9.105987 8.442813 7.428712 26 C 8.979237 10.010470 10.355270 9.762042 8.738458 27 C 10.206554 11.174949 11.429544 10.791917 9.825483 28 C 10.447730 11.314651 11.399033 10.667007 9.783465 29 C 9.510875 10.313169 10.282487 9.478824 8.638423 30 C 8.184695 9.044019 9.080687 8.295735 7.386429 31 C 11.808039 12.627124 12.650784 11.898850 11.068154 32 H 5.022146 5.272518 5.522900 5.428704 5.117087 33 H 4.326488 5.477619 6.377166 6.269667 5.258941 34 H 1.083534 2.130932 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946941 4.857251 4.848329 3.905025 2.692914 37 H 7.302569 8.501440 9.180683 8.817276 7.695639 38 H 9.020617 10.120488 10.603101 10.099073 9.031807 39 H 11.085628 12.078499 12.393954 11.799235 10.821043 40 H 9.929222 10.633757 10.463094 9.594562 8.846507 41 H 7.523119 8.313518 8.235916 7.376965 6.508101 42 H 4.065664 5.020360 5.102616 4.185225 2.931017 43 H 4.462676 5.698483 6.162560 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527178 2.224205 1.406604 0.000000 25 C 4.807088 3.606967 2.556863 1.471237 0.000000 26 C 6.024021 4.730660 3.021031 2.508202 1.401752 27 C 7.223570 5.988948 4.406311 3.777449 2.421722 28 C 7.419167 6.334501 5.220162 4.265430 2.794417 29 C 6.476237 5.552760 4.974257 3.757488 2.422286 30 C 5.109645 4.168453 3.799157 2.478752 1.402557 31 C 8.799492 7.748785 6.624670 5.695299 4.224310 32 H 6.611445 7.815418 9.847635 10.014197 11.360390 33 H 4.654048 5.271184 6.595649 7.207336 8.651522 34 H 3.879029 4.603654 6.250442 6.590804 7.961097 35 H 6.020364 7.086591 9.181367 8.919283 9.958096 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241122 2.944464 38 H 6.206911 4.845779 2.715190 2.748223 2.168154 39 H 8.157892 6.876990 5.059206 4.653514 3.405155 40 H 6.958277 6.195204 5.919938 4.625466 3.406385 41 H 4.481703 3.781772 4.074660 2.669609 2.150343 42 H 2.694569 3.884274 6.082675 5.894711 7.090507 43 H 2.764278 3.470903 5.186850 5.365413 6.680071 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492321 13.744765 13.969754 12.973676 11.643771 33 H 9.496711 10.848705 11.411946 10.726923 9.359049 34 H 8.963592 10.245767 10.627407 9.804449 8.458998 35 H 11.203537 12.232484 12.149219 11.015974 9.868417 36 H 6.254937 7.328240 7.317982 6.226428 4.926341 37 H 2.887015 4.220748 5.270113 5.310319 4.321367 38 H 1.084418 2.129140 3.385679 3.877563 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291691 9.443256 9.555975 8.539649 7.252156 43 H 7.685641 8.936970 9.298546 8.492754 7.167820 31 32 33 34 35 31 C 0.000000 32 H 15.330642 0.000000 33 H 12.830329 4.165823 0.000000 34 H 12.014243 5.238755 3.876451 0.000000 35 H 13.357939 6.163873 7.358641 4.263466 0.000000 36 H 8.635849 6.801134 5.435129 4.512532 5.832777 37 H 6.601875 10.683932 7.201707 6.999922 10.110625 38 H 4.578028 12.488297 9.222566 8.875605 11.479497 39 H 2.673873 14.626094 11.561813 11.056278 13.198196 40 H 2.675617 13.320547 11.359738 10.323205 11.138708 41 H 4.594959 10.902147 8.938081 7.912140 9.009924 42 H 10.879803 4.589836 3.830850 4.538332 6.140699 43 H 10.673411 5.132858 2.757833 4.520978 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610177 2.214327 0.000000 39 H 8.328865 4.661465 2.450465 0.000000 40 H 6.550749 6.335738 4.962029 4.307555 0.000000 41 H 4.118711 4.806714 4.304431 4.960357 2.477848 42 H 2.674338 7.055751 8.462860 10.374514 8.879900 43 H 3.312453 6.014288 7.645687 9.756693 9.027394 41 42 43 41 H 0.000000 42 H 6.516940 0.000000 43 H 6.661043 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149170 0.0583585 0.0551927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6052770930 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000010 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1713 222. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000449 -0.000000050 -0.000000110 2 9 -0.000001388 0.000000993 0.000000600 3 9 0.000000220 -0.000000119 -0.000000061 4 8 -0.000000944 -0.000000062 -0.000000216 5 1 -0.000001000 0.000000212 0.000000006 6 7 -0.000001725 -0.000000621 -0.000000812 7 7 -0.000000909 -0.000000572 -0.000000668 8 7 -0.000000959 -0.000000586 -0.000000641 9 7 0.000000501 -0.000000024 0.000000048 10 7 0.000002662 0.000000199 0.000000641 11 6 -0.000001388 -0.000000584 -0.000000739 12 6 -0.000001433 -0.000000589 -0.000000772 13 6 -0.000000535 -0.000000535 -0.000000527 14 6 -0.000000527 -0.000000103 -0.000000169 15 6 -0.000000528 0.000000164 0.000000077 16 6 -0.000000948 0.000000479 0.000000237 17 6 -0.000000988 0.000000707 0.000000448 18 6 -0.000000604 0.000000687 0.000000502 19 6 -0.000000159 0.000000560 0.000000362 20 6 -0.000000138 0.000000133 0.000000141 21 6 -0.000000040 -0.000000101 -0.000000066 22 6 0.000000037 -0.000000006 -0.000000034 23 6 -0.000000001 -0.000000015 -0.000000027 24 6 0.000000478 0.000000029 0.000000092 25 6 0.000000943 0.000000055 0.000000205 26 6 0.000000949 0.000000051 0.000000217 27 6 0.000001387 0.000000139 0.000000333 28 6 0.000001832 0.000000132 0.000000442 29 6 0.000001821 0.000000097 0.000000465 30 6 0.000001382 0.000000090 0.000000327 31 6 0.000002317 0.000000131 0.000000448 32 1 -0.000001485 -0.000000610 -0.000000778 33 1 -0.000001563 -0.000000589 -0.000000774 34 1 -0.000001284 0.000000475 0.000000181 35 1 -0.000000604 0.000000976 0.000000715 36 1 0.000000307 -0.000000112 -0.000000030 37 1 -0.000000109 -0.000000001 -0.000000014 38 1 0.000000615 0.000000013 0.000000122 39 1 0.000001401 0.000000090 0.000000307 40 1 0.000002177 0.000000144 0.000000503 41 1 0.000001381 0.000000089 0.000000308 42 1 -0.000000181 -0.000000624 -0.000000563 43 1 -0.000000523 -0.000000740 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002662 RMS 0.000000754 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 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 Trust test= 0.00D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00036 0.00360 0.00473 0.00683 0.00975 Eigenvalues --- 0.01154 0.01504 0.01533 0.01702 0.01789 Eigenvalues --- 0.01823 0.01891 0.01918 0.02058 0.02065 Eigenvalues --- 0.02113 0.02126 0.02132 0.02165 0.02171 Eigenvalues --- 0.02175 0.02191 0.02202 0.02234 0.02242 Eigenvalues --- 0.02330 0.02416 0.02444 0.02476 0.02515 Eigenvalues --- 0.02527 0.04148 0.04650 0.04882 0.05262 Eigenvalues --- 0.05494 0.06215 0.06370 0.07069 0.07337 Eigenvalues --- 0.07488 0.08397 0.09408 0.11631 0.12732 Eigenvalues --- 0.14861 0.15711 0.15907 0.15932 0.15993 Eigenvalues --- 0.16000 0.16007 0.16031 0.16051 0.16113 Eigenvalues --- 0.16202 0.16445 0.18796 0.21362 0.22015 Eigenvalues --- 0.22557 0.23003 0.23111 0.23603 0.23818 Eigenvalues --- 0.23943 0.24265 0.24300 0.24808 0.25052 Eigenvalues --- 0.25170 0.25303 0.25541 0.25805 0.26376 Eigenvalues --- 0.27530 0.28531 0.31793 0.33576 0.34385 Eigenvalues --- 0.34519 0.34551 0.35006 0.35221 0.35327 Eigenvalues --- 0.35360 0.35410 0.35444 0.35588 0.35820 Eigenvalues --- 0.35866 0.36044 0.36284 0.36769 0.39186 Eigenvalues --- 0.40141 0.40721 0.41305 0.41849 0.42391 Eigenvalues --- 0.42893 0.43835 0.44994 0.45594 0.45713 Eigenvalues --- 0.46535 0.46596 0.46897 0.47228 0.48714 Eigenvalues --- 0.49300 0.50514 0.51468 0.52090 0.52214 Eigenvalues --- 0.53208 0.54033 0.54404 0.55753 0.57054 Eigenvalues --- 0.59951 0.66567 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.64110824D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22701 0.77299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18046 -0.00000 -0.00000 -0.00000 -0.00000 3.18046 R3 2.54885 0.00000 -0.00000 0.00000 0.00000 2.54885 R4 2.59848 -0.00000 0.00000 -0.00000 0.00000 2.59848 R5 1.82751 -0.00000 0.00000 -0.00000 0.00000 1.82751 R6 2.66092 0.00000 -0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 -0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 -0.00000 -0.00000 -0.00000 -0.00000 2.52697 R15 2.19737 0.00000 -0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 -0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 -0.00000 -0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 -0.00000 0.00000 0.00000 2.06470 R21 2.95515 -0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 -0.00000 0.00000 -0.00000 0.00000 2.79508 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 -0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 0.00000 -0.00000 0.00000 -0.00000 2.63857 R28 2.61855 0.00000 -0.00000 0.00000 0.00000 2.61855 R29 2.06027 0.00000 -0.00000 0.00000 0.00000 2.06027 R30 2.58864 0.00000 0.00000 0.00000 0.00000 2.58864 R31 2.60985 -0.00000 -0.00000 -0.00000 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1.78568 0.00000 0.00000 -0.00000 -0.00000 1.78568 A5 1.91556 -0.00000 -0.00000 0.00000 -0.00000 1.91556 A6 2.11322 0.00000 -0.00000 0.00000 0.00000 2.11322 A7 2.25391 -0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 -0.00000 0.00000 -0.00000 1.95787 A9 2.01043 0.00000 -0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 0.00000 -0.00000 0.00000 1.92544 A13 2.21616 -0.00000 -0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 -0.00000 0.00000 -0.00000 0.00000 1.95768 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92155 0.00000 -0.00000 0.00000 -0.00000 1.92155 A19 1.88471 0.00000 -0.00000 0.00000 0.00000 1.88471 A20 1.91355 -0.00000 -0.00000 0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 -0.00000 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0.00182 D4 3.13673 0.00000 -0.00000 -0.00000 -0.00000 3.13673 D5 -2.88444 0.00000 -0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78185 -0.00000 -0.00000 -0.00000 -0.00000 -0.78185 D7 1.29855 0.00000 0.00000 0.00000 0.00000 1.29855 D8 0.00209 -0.00000 0.00000 -0.00000 0.00000 0.00209 D9 3.13606 -0.00000 -0.00000 -0.00000 -0.00000 3.13606 D10 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D11 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D12 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D13 -3.11438 -0.00000 -0.00000 0.00000 -0.00000 -3.11438 D14 0.00103 0.00000 -0.00000 -0.00000 -0.00000 0.00103 D15 -3.13308 0.00000 -0.00000 0.00000 -0.00000 -3.13308 D16 0.00545 0.00000 -0.00000 -0.00000 -0.00000 0.00545 D17 -3.13795 0.00000 -0.00000 0.00000 0.00000 -3.13795 D18 3.11281 0.00000 0.00000 -0.00000 0.00000 3.11281 D19 -0.03058 0.00000 0.00000 0.00000 0.00000 -0.03058 D20 1.78150 0.00000 -0.00000 -0.00000 -0.00000 1.78150 D21 -0.33489 -0.00000 -0.00000 -0.00000 -0.00000 -0.33489 D22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.767591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190301 5.354455 7.722096 2 9 0 -0.344022 7.429763 1.434628 3 9 0 2.934374 10.161149 4.812041 4 8 0 2.704716 5.928745 5.037168 5 1 0 1.758428 5.737537 4.980427 6 7 0 5.193133 6.072006 1.651738 7 7 0 4.919343 8.139144 2.531001 8 7 0 4.746134 7.191237 3.479993 9 7 0 1.870575 7.727008 8.747129 10 7 0 -0.083990 9.144921 15.957688 11 6 0 5.185163 7.417356 1.457157 12 6 0 4.908825 5.969111 2.937706 13 6 0 4.398262 7.547544 4.833168 14 6 0 2.893249 7.321125 5.129242 15 6 0 2.002714 8.103240 4.109092 16 6 0 1.188287 7.402111 3.213869 17 6 0 0.434955 8.117577 2.294479 18 6 0 0.419835 9.513665 2.277663 19 6 0 1.253676 10.206735 3.140483 20 6 0 2.034997 9.495756 4.012571 21 6 0 2.540037 7.843622 6.467132 22 6 0 2.190756 7.122119 7.591763 23 6 0 1.766285 5.502501 9.344090 24 6 0 1.638439 6.849372 9.728967 25 6 0 1.271643 7.319078 11.074097 26 6 0 1.088806 6.426553 12.139404 27 6 0 0.740125 6.891739 13.397803 28 6 0 0.569732 8.267104 13.607342 29 6 0 0.752362 9.169077 12.548994 30 6 0 1.100447 8.693416 11.295580 31 6 0 0.209337 8.751043 14.903689 32 1 0 5.387070 7.879767 0.500198 33 1 0 4.812969 5.058651 3.511143 34 1 0 1.162590 6.319518 3.176750 35 1 0 -0.287931 10.011815 1.614677 36 1 0 2.549586 8.921494 6.592728 37 1 0 1.620498 4.619410 9.951621 38 1 0 1.220843 5.359260 12.000070 39 1 0 0.600740 6.196377 14.218062 40 1 0 0.620393 10.232799 12.714087 41 1 0 1.242892 9.383004 10.471304 42 1 0 4.653379 8.595549 4.974116 43 1 0 4.975050 6.932545 5.528045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089566 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793434 4.952388 4.244605 0.000000 5 H 2.801788 4.456076 4.580344 0.967078 0.000000 6 N 6.810369 5.705325 5.640088 4.204031 4.794709 7 N 6.492275 5.422939 3.637547 4.008904 4.664632 8 N 5.282186 5.490911 3.725212 2.861130 3.645673 9 N 2.604213 7.646272 4.747803 4.206347 4.261293 10 N 9.346924 14.626300 11.591751 11.720854 11.640663 11 C 7.243909 5.529245 4.883615 4.602723 5.194010 12 C 5.537018 5.655541 4.998477 3.044251 3.761826 13 C 4.246250 5.835512 2.995721 2.351643 3.204143 14 C 3.329388 4.913440 2.857979 1.408100 1.953898 15 C 4.543655 3.621257 2.365822 2.466284 2.532874 16 C 5.051835 2.348283 3.635280 2.791913 2.493310 17 C 6.338384 1.348791 4.094069 4.179132 3.824982 18 C 7.076400 2.374202 3.628390 5.068254 4.832795 19 C 6.738922 3.629622 2.370850 4.899401 4.859413 20 C 5.561930 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815082 2.875024 2.395552 2.693845 22 C 1.772462 6.665587 4.185156 2.866052 2.987148 23 C 1.683024 8.409954 6.603552 4.428534 4.369995 24 C 2.562588 8.547693 6.068235 4.898723 4.878443 25 C 3.992441 9.774558 7.074983 6.358556 6.314353 26 C 4.677103 10.846734 8.428735 7.300735 7.223163 27 C 6.056393 12.024242 9.445585 8.642175 8.556947 28 C 6.763571 12.235647 9.302487 9.136409 9.068372 29 C 6.318065 11.302937 8.099742 8.410646 8.370833 30 C 5.010611 10.045978 6.895927 7.027432 7.003665 31 C 8.187570 13.545021 10.547776 10.561275 10.485801 32 H 8.291703 5.824181 5.460074 5.620107 6.150500 33 H 4.969710 6.043893 5.590791 2.744185 3.456864 34 H 4.758960 2.556856 4.535584 2.447858 1.986699 35 H 8.070514 2.588930 4.541881 6.110715 5.812513 36 H 3.758767 6.099527 2.203554 3.376445 3.655548 37 H 2.415729 9.181317 7.671534 5.200167 5.097255 38 H 4.386449 10.879538 8.812609 7.142003 7.050353 39 H 6.740408 12.877500 10.470840 9.422694 9.321195 40 H 7.154216 11.662474 8.234195 9.044576 9.017316 41 H 4.968393 9.380563 5.957674 6.602929 6.610971 42 H 4.911500 6.233863 2.330740 3.303499 4.068048 43 H 3.880600 6.730216 3.885988 2.530413 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007683 6.935784 6.024833 0.000000 10 N 15.554775 14.363873 13.521828 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014117 15.524621 12 C 1.321034 2.207841 1.346899 6.787530 14.301535 13 C 3.595904 2.433411 1.441892 4.662671 12.099468 14 C 4.352332 3.394859 2.483964 3.781496 11.377409 15 C 4.510352 3.316381 2.958694 4.655147 12.075953 16 C 4.499803 3.863975 3.574012 5.584626 12.925208 17 C 5.218979 4.490673 4.566160 6.621951 13.711601 18 C 5.917869 4.711588 5.055307 6.866643 13.694265 19 C 5.901836 4.252471 4.626635 6.161501 12.930489 20 C 5.222013 3.514954 3.597876 5.056831 12.136680 21 C 5.776293 4.608857 3.770341 2.379110 9.932248 22 C 6.738019 5.838736 4.841631 1.342862 8.902522 23 C 8.440373 7.956874 6.791094 2.305574 7.773700 24 C 8.858994 8.014896 6.987440 1.337213 6.858081 25 C 10.281737 9.325380 8.352176 2.437192 5.387105 26 C 11.267756 10.484627 9.431129 3.716164 4.831590 27 C 12.588538 11.709367 10.700503 4.858432 3.508419 28 C 13.005028 11.900455 11.007408 5.060194 2.592689 29 C 12.168092 10.898838 10.104892 4.217124 3.509881 30 C 10.799331 9.576483 8.753912 2.832250 4.831356 31 C 14.409360 13.252999 12.390171 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445884 33 H 2.151464 3.234414 2.133861 6.572166 13.985503 34 H 4.316504 4.223887 3.700492 5.788903 13.148735 35 H 6.750224 5.609121 6.064394 7.794316 14.370632 36 H 6.286597 4.767121 4.184224 2.555249 9.730782 37 H 9.152148 8.850792 7.633208 3.342231 7.710925 38 H 11.107433 10.538972 9.400826 4.075538 5.629969 39 H 13.379762 12.609999 11.553361 5.821204 3.491284 40 H 12.672714 11.249871 10.561312 4.855789 3.492933 41 H 10.215275 8.838094 8.121267 2.471657 5.649576 42 H 4.206875 2.499571 2.052584 4.768017 11.974277 43 H 3.976662 3.231294 2.076979 4.542184 11.801099 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563797 0.000000 16 C 4.365923 3.996518 3.598224 2.565561 1.398677 17 C 4.874002 5.004514 4.741063 3.835808 2.398103 18 C 5.270303 5.757651 5.120949 4.365376 2.801596 19 C 5.105958 5.599883 4.452516 3.869122 2.433917 20 C 4.557788 4.674553 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492087 1.479092 2.432379 22 C 6.832791 5.511586 3.558640 2.568484 3.623114 23 C 8.806765 7.150877 5.608736 4.726774 5.850209 24 C 9.018021 7.588907 5.663296 4.791093 5.769564 25 C 10.383200 9.014009 6.984063 6.162054 7.047032 26 C 11.483564 9.973617 8.098778 7.293740 8.254236 27 C 12.752006 11.297917 9.336221 8.555082 9.452090 28 C 13.025025 11.745196 9.600080 8.841482 9.607135 29 C 12.072576 10.949558 8.686537 7.940469 8.598332 30 C 10.728830 9.580169 7.345160 6.566662 7.266911 31 C 14.399541 13.153291 10.973190 10.236594 10.961713 32 H 1.081832 3.133811 4.456764 5.287653 4.952567 33 H 3.149742 1.080257 2.848565 3.379699 4.186240 34 H 4.510360 3.770173 3.836840 2.794749 2.180994 35 H 6.058942 6.715663 6.196105 5.450860 3.887393 36 H 5.965131 5.257543 2.898515 2.195695 2.671526 37 H 9.627630 7.863192 6.518321 5.672258 6.813098 38 H 11.450092 9.803039 8.139352 7.338538 8.390964 39 H 13.614273 12.077155 10.213866 9.440726 10.382337 40 H 12.469254 11.495534 9.142853 8.436444 8.971720 41 H 10.032952 9.047034 6.716684 5.959249 6.533978 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550476 4.681608 4.983569 4.278507 3.001580 22 C 4.499922 5.668773 6.090593 5.496078 4.297560 23 C 6.443773 7.635972 8.236307 7.802392 6.666587 24 C 6.553980 7.637298 8.006584 7.404597 6.311718 25 C 7.861108 8.855469 9.105990 8.442815 7.428713 26 C 8.979242 10.010476 10.355275 9.762046 8.738460 27 C 10.206558 11.174954 11.429549 10.791921 9.825485 28 C 10.447732 11.314654 11.399036 10.667010 9.783466 29 C 9.510875 10.313169 10.282488 9.478825 8.638424 30 C 8.184695 9.044019 9.080687 8.295735 7.386430 31 C 11.808041 12.627127 12.650788 11.898853 11.068156 32 H 5.022145 5.272518 5.522900 5.428704 5.117087 33 H 4.326488 5.477619 6.377167 6.269667 5.258941 34 H 1.083534 2.130932 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946942 4.857251 4.848329 3.905025 2.692914 37 H 7.302570 8.501442 9.180684 8.817277 7.695640 38 H 9.020622 10.120495 10.603108 10.099078 9.031809 39 H 11.085633 12.078506 12.393961 11.799240 10.821046 40 H 9.929221 10.633756 10.463093 9.594562 8.846508 41 H 7.523117 8.313515 8.235913 7.376964 6.508100 42 H 4.065664 5.020360 5.102616 4.185225 2.931017 43 H 4.462675 5.698483 6.162560 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224205 1.406604 0.000000 25 C 4.807088 3.606967 2.556863 1.471237 0.000000 26 C 6.024021 4.730660 3.021031 2.508202 1.401752 27 C 7.223570 5.988948 4.406311 3.777449 2.421722 28 C 7.419167 6.334501 5.220162 4.265430 2.794417 29 C 6.476238 5.552760 4.974256 3.757488 2.422286 30 C 5.109646 4.168453 3.799156 2.478752 1.402557 31 C 8.799492 7.748785 6.624670 5.695299 4.224309 32 H 6.611445 7.815418 9.847634 10.014196 11.360389 33 H 4.654047 5.271183 6.595647 7.207334 8.651520 34 H 3.879029 4.603654 6.250444 6.590806 7.961099 35 H 6.020364 7.086592 9.181369 8.919285 9.958099 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241122 2.944463 38 H 6.206910 4.845779 2.715190 2.748222 2.168154 39 H 8.157892 6.876989 5.059206 4.653514 3.405155 40 H 6.958278 6.195205 5.919937 4.625466 3.406385 41 H 4.481705 3.781772 4.074660 2.669609 2.150343 42 H 2.694569 3.884274 6.082674 5.894710 7.090506 43 H 2.764278 3.470903 5.186848 5.365411 6.680069 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492318 13.744763 13.969753 12.973678 11.643772 33 H 9.496707 10.848701 11.411945 10.726923 9.359049 34 H 8.963596 10.245771 10.627409 9.804449 8.458998 35 H 11.203543 12.232491 12.149223 11.015975 9.868417 36 H 6.254936 7.328240 7.317982 6.226429 4.926342 37 H 2.887015 4.220747 5.270112 5.310318 4.321366 38 H 1.084418 2.129140 3.385679 3.877563 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291687 9.443253 9.555974 8.539651 7.252158 43 H 7.685635 8.936965 9.298544 8.492755 7.167822 31 32 33 34 35 31 C 0.000000 32 H 15.330642 0.000000 33 H 12.830327 4.165823 0.000000 34 H 12.014245 5.238754 3.876451 0.000000 35 H 13.357944 6.163873 7.358641 4.263466 0.000000 36 H 8.635849 6.801134 5.435129 4.512532 5.832777 37 H 6.601874 10.683932 7.201706 6.999923 10.110627 38 H 4.578028 12.488293 9.222561 8.875610 11.479506 39 H 2.673873 14.626091 11.561808 11.056283 13.198205 40 H 2.675617 13.320549 11.359739 10.323203 11.138706 41 H 4.594959 10.902151 8.938083 7.912137 9.009920 42 H 10.879802 4.589836 3.830850 4.538331 6.140699 43 H 10.673409 5.132858 2.757833 4.520978 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610175 2.214327 0.000000 39 H 8.328865 4.661464 2.450465 0.000000 40 H 6.550751 6.335737 4.962029 4.307555 0.000000 41 H 4.118713 4.806713 4.304431 4.960357 2.477848 42 H 2.674338 7.055750 8.462854 10.374509 8.879904 43 H 3.312453 6.014286 7.645679 9.756686 9.027397 41 42 43 41 H 0.000000 42 H 6.516945 0.000000 43 H 6.661048 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149171 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6052592244 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= -0.000008 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3406 2702. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2363 1530. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 4 cycles NFock= 4 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 -0.000000442 -0.000000059 -0.000000126 2 9 -0.000001384 0.000001000 0.000000610 3 9 0.000000219 -0.000000123 -0.000000068 4 8 -0.000000934 -0.000000060 -0.000000215 5 1 -0.000001009 0.000000212 0.000000008 6 7 -0.000001726 -0.000000619 -0.000000809 7 7 -0.000000912 -0.000000571 -0.000000664 8 7 -0.000000956 -0.000000583 -0.000000641 9 7 0.000000492 -0.000000005 0.000000072 10 7 0.000002667 0.000000194 0.000000626 11 6 -0.000001388 -0.000000587 -0.000000742 12 6 -0.000001435 -0.000000590 -0.000000771 13 6 -0.000000528 -0.000000540 -0.000000539 14 6 -0.000000506 -0.000000125 -0.000000199 15 6 -0.000000541 0.000000194 0.000000062 16 6 -0.000000963 0.000000467 0.000000227 17 6 -0.000000979 0.000000728 0.000000448 18 6 -0.000000574 0.000000744 0.000000531 19 6 -0.000000171 0.000000414 0.000000354 20 6 -0.000000158 0.000000204 0.000000126 21 6 -0.000000032 -0.000000088 -0.000000084 22 6 0.000000030 -0.000000031 -0.000000021 23 6 -0.000000008 -0.000000005 0.000000002 24 6 0.000000475 0.000000008 0.000000096 25 6 0.000000945 0.000000050 0.000000206 26 6 0.000000949 0.000000055 0.000000203 27 6 0.000001392 0.000000082 0.000000315 28 6 0.000001839 0.000000124 0.000000415 29 6 0.000001833 0.000000127 0.000000424 30 6 0.000001389 0.000000082 0.000000318 31 6 0.000002292 0.000000166 0.000000542 32 1 -0.000001487 -0.000000609 -0.000000778 33 1 -0.000001562 -0.000000592 -0.000000774 34 1 -0.000001281 0.000000473 0.000000181 35 1 -0.000000600 0.000000969 0.000000723 36 1 0.000000305 -0.000000091 -0.000000028 37 1 -0.000000109 -0.000000001 -0.000000014 38 1 0.000000602 0.000000015 0.000000121 39 1 0.000001386 0.000000087 0.000000314 40 1 0.000002186 0.000000153 0.000000513 41 1 0.000001393 0.000000090 0.000000315 42 1 -0.000000183 -0.000000618 -0.000000560 43 1 -0.000000526 -0.000000740 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000020 RMS 0.000000004 Search for a local minimum. Step number 125 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -1.23D-11 DEPred=-1.77D-12 R= 6.95D+00 Trust test= 6.95D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00036 0.00360 0.00473 0.00683 0.00975 Eigenvalues --- 0.01154 0.01504 0.01533 0.01702 0.01789 Eigenvalues --- 0.01823 0.01891 0.01918 0.02058 0.02065 Eigenvalues --- 0.02113 0.02126 0.02132 0.02165 0.02171 Eigenvalues --- 0.02175 0.02191 0.02202 0.02234 0.02242 Eigenvalues --- 0.02330 0.02416 0.02444 0.02476 0.02515 Eigenvalues --- 0.02527 0.04148 0.04650 0.04882 0.05262 Eigenvalues --- 0.05494 0.06215 0.06370 0.07069 0.07337 Eigenvalues --- 0.07488 0.08397 0.09408 0.11631 0.12732 Eigenvalues --- 0.14861 0.15711 0.15907 0.15932 0.15993 Eigenvalues --- 0.16000 0.16007 0.16031 0.16051 0.16113 Eigenvalues --- 0.16202 0.16445 0.18796 0.21362 0.22015 Eigenvalues --- 0.22557 0.23003 0.23111 0.23603 0.23818 Eigenvalues --- 0.23943 0.24265 0.24300 0.24808 0.25052 Eigenvalues --- 0.25170 0.25303 0.25541 0.25805 0.26376 Eigenvalues --- 0.27530 0.28531 0.31793 0.33576 0.34385 Eigenvalues --- 0.34519 0.34551 0.35006 0.35221 0.35327 Eigenvalues --- 0.35360 0.35410 0.35444 0.35588 0.35820 Eigenvalues --- 0.35866 0.36044 0.36284 0.36769 0.39186 Eigenvalues --- 0.40141 0.40721 0.41305 0.41849 0.42391 Eigenvalues --- 0.42893 0.43835 0.44994 0.45594 0.45713 Eigenvalues --- 0.46535 0.46596 0.46897 0.47228 0.48714 Eigenvalues --- 0.49300 0.50514 0.51468 0.52090 0.52214 Eigenvalues --- 0.53208 0.54033 0.54404 0.55753 0.57054 Eigenvalues --- 0.59951 0.66567 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.63095223D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89493 0.10507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 -0.00000 0.00000 0.00000 3.34947 R2 3.18046 0.00000 0.00000 0.00000 0.00000 3.18046 R3 2.54885 -0.00000 -0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 -0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 -0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 -0.00000 -0.00000 -0.00000 2.66092 R7 2.56884 0.00000 -0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 -0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 -0.00000 0.00000 0.00000 2.72478 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 -0.00000 -0.00000 -0.00000 -0.00000 2.19737 R16 2.04437 0.00000 -0.00000 0.00000 0.00000 2.04437 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92998 -0.00000 -0.00000 -0.00000 -0.00000 2.92998 R19 2.05561 0.00000 -0.00000 0.00000 0.00000 2.05561 R20 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R21 2.95515 0.00000 0.00000 0.00000 0.00000 2.95515 R22 2.79508 0.00000 -0.00000 -0.00000 -0.00000 2.79508 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63849 -0.00000 0.00000 0.00000 0.00000 2.63849 R25 2.62167 -0.00000 -0.00000 -0.00000 -0.00000 2.62167 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63857 -0.00000 0.00000 0.00000 0.00000 2.63857 R28 2.61855 -0.00000 -0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 -0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 -0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04423 0.00000 0.00000 0.00000 0.00000 2.04423 R35 2.78023 0.00000 0.00000 0.00000 0.00000 2.78023 R36 2.64893 -0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 -0.00000 0.00000 0.00000 0.00000 2.65045 R38 2.61953 -0.00000 -0.00000 -0.00000 -0.00000 2.61953 R39 2.04925 0.00000 -0.00000 0.00000 0.00000 2.04925 R40 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 -0.00000 -0.00000 -0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A3 1.78766 0.00000 0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 -0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 -0.00000 0.00000 0.00000 2.11322 A7 2.25391 0.00000 0.00000 0.00000 0.00000 2.25391 A8 1.95787 0.00000 0.00000 0.00000 0.00000 1.95787 A9 2.01043 0.00000 -0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 -0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 -0.00000 0.00000 0.00000 1.92544 A13 2.21616 0.00000 -0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 0.00000 -0.00000 0.00000 0.00000 1.95768 A16 1.87873 -0.00000 0.00000 -0.00000 -0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A19 1.88471 0.00000 -0.00000 0.00000 0.00000 1.88471 A20 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 0.00000 0.00000 0.00000 0.00000 1.83577 A22 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A23 1.95679 -0.00000 0.00000 0.00000 0.00000 1.95679 A24 1.93389 0.00000 0.00000 0.00000 0.00000 1.93389 A25 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A26 1.85189 -0.00000 -0.00000 -0.00000 -0.00000 1.85189 A27 2.09257 -0.00000 -0.00000 0.00000 0.00000 2.09257 A28 2.13027 0.00000 -0.00000 -0.00000 -0.00000 2.13027 A29 2.05914 -0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 -0.00000 -0.00000 0.00000 0.00000 2.07354 A31 2.13718 0.00000 0.00000 0.00000 0.00000 2.13718 A32 2.07109 -0.00000 -0.00000 -0.00000 -0.00000 2.07109 A33 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 A34 2.08972 -0.00000 -0.00000 -0.00000 -0.00000 2.08972 A35 2.12882 -0.00000 -0.00000 -0.00000 -0.00000 2.12882 A36 2.07840 -0.00000 -0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 0.00000 0.00000 0.00000 0.00000 2.14214 A39 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 A40 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15132 -0.00000 -0.00000 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A61 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A63 2.09503 -0.00000 0.00000 -0.00000 -0.00000 2.09503 A64 2.09720 0.00000 -0.00000 0.00000 0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A68 2.09447 -0.00000 -0.00000 -0.00000 -0.00000 2.09447 A69 2.10037 0.00000 -0.00000 0.00000 0.00000 2.10037 A70 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A71 2.07967 0.00000 -0.00000 0.00000 0.00000 2.07967 A72 2.09744 -0.00000 -0.00000 -0.00000 -0.00000 2.09744 A73 3.14192 -0.00000 -0.00000 -0.00000 -0.00000 3.14192 A74 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D2 3.08056 0.00000 0.00000 0.00000 0.00000 3.08056 D3 0.00182 -0.00000 0.00000 -0.00000 0.00000 0.00182 D4 3.13673 -0.00000 0.00000 0.00000 0.00000 3.13673 D5 -2.88444 -0.00000 0.00000 0.00000 0.00000 -2.88444 D6 -0.78185 0.00000 0.00000 0.00000 0.00000 -0.78185 D7 1.29855 -0.00000 -0.00000 -0.00000 -0.00000 1.29855 D8 0.00209 0.00000 -0.00000 0.00000 0.00000 0.00209 D9 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D10 -0.00442 -0.00000 -0.00000 0.00000 0.00000 -0.00442 D11 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D12 -0.00379 0.00000 -0.00000 0.00000 0.00000 -0.00379 D13 -3.11438 -0.00000 0.00000 -0.00000 -0.00000 -3.11438 D14 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D15 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D16 0.00545 0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13795 -0.00000 -0.00000 -0.00000 -0.00000 -3.13795 D18 3.11281 0.00000 -0.00000 0.00000 0.00000 3.11281 D19 -0.03058 0.00000 -0.00000 0.00000 0.00000 -0.03058 D20 1.78150 -0.00000 0.00000 -0.00000 -0.00000 1.78150 D21 -0.33489 -0.00000 0.00000 -0.00000 -0.00000 -0.33489 D22 -2.41204 0.00000 0.00000 -0.00000 -0.00000 -2.41204 D23 -1.32248 -0.00000 0.00000 -0.00000 -0.00000 -1.32248 D24 2.84432 -0.00000 0.00000 -0.00000 -0.00000 2.84432 D25 0.76717 0.00000 0.00000 -0.00000 -0.00000 0.76717 D26 0.01008 -0.00000 -0.00000 -0.00000 -0.00000 0.01008 D27 -3.07963 -0.00000 -0.00000 -0.00000 -0.00000 -3.07963 D28 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00882 D29 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D30 1.14124 0.00000 0.00000 0.00000 0.00000 1.14124 D31 -0.97579 0.00000 0.00000 -0.00000 -0.00000 -0.97579 D32 -3.02513 0.00000 0.00000 0.00000 0.00000 -3.02513 D33 -3.05035 -0.00000 0.00000 0.00000 0.00000 -3.05035 D34 1.11580 -0.00000 0.00000 -0.00000 -0.00000 1.11580 D35 -0.93354 -0.00000 0.00000 0.00000 0.00000 -0.93354 D36 -0.96168 0.00000 0.00000 0.00000 0.00000 -0.96168 D37 -3.07872 -0.00000 0.00000 -0.00000 -0.00000 -3.07872 D38 1.15513 0.00000 0.00000 0.00000 0.00000 1.15513 D39 -0.04201 -0.00000 0.00000 0.00000 0.00000 -0.04201 D40 -3.12981 -0.00000 0.00000 0.00000 0.00000 -3.12981 D41 2.00260 0.00000 0.00000 0.00000 0.00000 2.00260 D42 -1.08520 0.00000 0.00000 0.00000 0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 0.00000 0.00000 -2.18309 D44 1.01229 0.00000 0.00000 0.00000 0.00000 1.01229 D45 0.11202 -0.00000 -0.00000 -0.00000 -0.00000 0.11202 D46 -3.02588 -0.00000 -0.00000 -0.00000 -0.00000 -3.02588 D47 -1.93162 -0.00000 -0.00000 -0.00000 -0.00000 -1.93162 D48 1.21367 -0.00000 -0.00000 -0.00000 -0.00000 1.21367 D49 2.25253 -0.00000 -0.00000 -0.00000 -0.00000 2.25253 D50 -0.88537 -0.00000 -0.00000 -0.00000 -0.00000 -0.88537 D51 -3.11150 -0.00000 -0.00000 -0.00000 -0.00000 -3.11150 D52 -0.02702 -0.00000 -0.00000 -0.00000 -0.00000 -0.02702 D53 -0.02153 -0.00000 0.00000 -0.00000 0.00000 -0.02153 D54 3.06296 0.00000 0.00000 -0.00000 -0.00000 3.06296 D55 0.05263 0.00000 0.00000 0.00000 0.00000 0.05263 D56 -3.12650 0.00000 0.00000 0.00000 0.00000 -3.12650 D57 -3.03616 0.00000 0.00000 0.00000 0.00000 -3.03616 D58 0.06789 0.00000 -0.00000 0.00000 0.00000 0.06789 D59 3.13898 0.00000 0.00000 -0.00000 -0.00000 3.13898 D60 -0.05195 -0.00000 -0.00000 -0.00000 -0.00000 -0.05195 D61 0.05231 -0.00000 0.00000 -0.00000 0.00000 0.05231 D62 -3.13863 -0.00000 -0.00000 -0.00000 -0.00000 -3.13863 D63 -3.10966 0.00000 -0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 0.00000 0.00000 0.08273 D65 0.08200 0.00000 0.00000 0.00000 0.00000 0.08200 D66 -3.00880 0.00000 0.00000 0.00000 0.00000 -3.00880 D67 -0.03613 -0.00000 -0.00000 -0.00000 -0.00000 -0.03613 D68 3.05220 -0.00000 -0.00000 -0.00000 -0.00000 3.05220 D69 3.06469 0.00000 -0.00000 0.00000 0.00000 3.06469 D70 -0.03856 -0.00000 0.00000 -0.00000 -0.00000 -0.03856 D71 0.07741 -0.00000 0.00000 0.00000 0.00000 0.07741 D72 -3.12300 0.00000 0.00000 0.00000 0.00000 -3.12300 D73 -3.06783 -0.00000 0.00000 0.00000 0.00000 -3.06783 D74 0.01496 -0.00000 0.00000 0.00000 0.00000 0.01496 D75 0.00353 0.00000 -0.00000 -0.00000 -0.00000 0.00353 D76 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D77 -3.13073 -0.00000 -0.00000 -0.00000 -0.00000 -3.13073 D78 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D79 -3.08424 -0.00000 -0.00000 0.00000 -0.00000 -3.08424 D80 0.05765 -0.00000 -0.00000 0.00000 -0.00000 0.05765 D81 0.06785 -0.00000 -0.00000 0.00000 -0.00000 0.06785 D82 -3.07344 -0.00000 -0.00000 0.00000 -0.00000 -3.07344 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00762 -0.00000 -0.00000 -0.00000 -0.00000 0.00762 D85 0.00241 0.00000 -0.00000 -0.00000 -0.00000 0.00241 D86 -3.13428 -0.00000 -0.00000 -0.00000 -0.00000 -3.13428 D87 3.13911 -0.00000 -0.00000 -0.00000 -0.00000 3.13911 D88 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D89 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D90 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D93 3.13599 0.00000 0.00000 0.00000 0.00000 3.13599 D94 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D95 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D96 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14098 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.437037D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7725 -DE/DX = 0.0 ! ! R2 R(1,23) 1.683 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3488 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3751 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4081 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.321 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3524 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3209 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3469 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4419 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3429 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3372 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1628 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5505 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0926 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5638 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4791 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3987 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3962 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3873 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3963 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3857 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0902 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3699 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3811 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0852 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4066 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0818 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4712 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4018 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4026 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3862 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4016 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4025 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3851 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0845 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0376 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2906 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4253 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3117 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7535 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0787 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1393 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1776 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1894 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2675 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5417 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3194 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9764 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7041 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.167 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6435 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.293 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0964 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9859 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6382 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.1816 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0646 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1161 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8035 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6673 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.1057 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8957 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.0553 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.98 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8051 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.4512 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.665 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2352 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7324 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9723 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.0837 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1128 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7358 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.688 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.2288 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.4752 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.2615 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7651 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.9654 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.2692 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6997 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5175 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7084 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7666 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2247 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0073 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3157 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3347 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3472 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6063 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1859 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2078 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6007 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.873 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5257 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7086 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2552 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0362 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1604 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.886 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9535 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.653 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0045 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3425 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6694 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1563 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.1743 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0189 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.984 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3901 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.503 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1042 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7213 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.2661 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.7968 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.4012 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1198 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.683 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2533 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.8557 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2169 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.4411 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0592 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5123 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3121 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7914 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.3512 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7523 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0723 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1876 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.1995 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.7727 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.9674 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 43.9555 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5775 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.45 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5055 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9668 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.3883 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.9088 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.3272 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.7724 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.9304 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.488 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.1003 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.3974 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.1842 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.4069 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.325 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.7407 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.1774 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.0817 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.0002 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.4182 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3702 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.6735 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.5381 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.0604 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.728 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.2761 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5479 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2338 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.4945 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0157 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1353 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.9589 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.8901 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8505 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.9767 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.9969 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8303 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1702 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.7401 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.6982 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.3915 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.07 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.8783 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.5937 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.2092 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.435 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.9345 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.7735 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.857 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2025 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6325 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3776 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0524 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7141 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.3032 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.8878 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.0949 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8446 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4365 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1381 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5808 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8577 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.069 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1254 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9478 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0464 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9594 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.679 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.234 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0597 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9646 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8535 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1222 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0723 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9669 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.952 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0088 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.021 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9471 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9396 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0136 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190301 5.354455 7.722096 2 9 0 -0.344022 7.429763 1.434628 3 9 0 2.934374 10.161149 4.812041 4 8 0 2.704716 5.928745 5.037168 5 1 0 1.758428 5.737537 4.980427 6 7 0 5.193133 6.072006 1.651738 7 7 0 4.919343 8.139144 2.531001 8 7 0 4.746134 7.191237 3.479993 9 7 0 1.870575 7.727008 8.747129 10 7 0 -0.083990 9.144921 15.957688 11 6 0 5.185163 7.417356 1.457157 12 6 0 4.908825 5.969111 2.937706 13 6 0 4.398262 7.547544 4.833168 14 6 0 2.893249 7.321125 5.129242 15 6 0 2.002714 8.103240 4.109092 16 6 0 1.188287 7.402111 3.213869 17 6 0 0.434955 8.117577 2.294479 18 6 0 0.419835 9.513665 2.277663 19 6 0 1.253676 10.206735 3.140483 20 6 0 2.034997 9.495756 4.012571 21 6 0 2.540037 7.843622 6.467132 22 6 0 2.190756 7.122119 7.591763 23 6 0 1.766285 5.502501 9.344090 24 6 0 1.638439 6.849372 9.728967 25 6 0 1.271643 7.319078 11.074097 26 6 0 1.088806 6.426553 12.139404 27 6 0 0.740125 6.891739 13.397803 28 6 0 0.569732 8.267104 13.607342 29 6 0 0.752362 9.169077 12.548994 30 6 0 1.100447 8.693416 11.295580 31 6 0 0.209337 8.751043 14.903689 32 1 0 5.387070 7.879767 0.500198 33 1 0 4.812969 5.058651 3.511143 34 1 0 1.162590 6.319518 3.176750 35 1 0 -0.287931 10.011815 1.614677 36 1 0 2.549586 8.921494 6.592728 37 1 0 1.620498 4.619410 9.951621 38 1 0 1.220843 5.359260 12.000070 39 1 0 0.600740 6.196377 14.218062 40 1 0 0.620393 10.232799 12.714087 41 1 0 1.242892 9.383004 10.471304 42 1 0 4.653379 8.595549 4.974116 43 1 0 4.975050 6.932545 5.528045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089566 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793434 4.952388 4.244605 0.000000 5 H 2.801788 4.456076 4.580344 0.967078 0.000000 6 N 6.810369 5.705325 5.640088 4.204031 4.794709 7 N 6.492275 5.422939 3.637547 4.008904 4.664632 8 N 5.282186 5.490911 3.725212 2.861130 3.645673 9 N 2.604213 7.646272 4.747803 4.206347 4.261293 10 N 9.346924 14.626300 11.591751 11.720854 11.640663 11 C 7.243909 5.529245 4.883615 4.602723 5.194010 12 C 5.537018 5.655541 4.998477 3.044251 3.761826 13 C 4.246250 5.835512 2.995721 2.351643 3.204143 14 C 3.329388 4.913440 2.857979 1.408100 1.953898 15 C 4.543655 3.621257 2.365822 2.466284 2.532874 16 C 5.051835 2.348283 3.635280 2.791913 2.493310 17 C 6.338384 1.348791 4.094069 4.179132 3.824982 18 C 7.076400 2.374202 3.628390 5.068254 4.832795 19 C 6.738922 3.629622 2.370850 4.899401 4.859413 20 C 5.561930 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815082 2.875024 2.395552 2.693845 22 C 1.772462 6.665587 4.185156 2.866052 2.987148 23 C 1.683024 8.409954 6.603552 4.428534 4.369995 24 C 2.562588 8.547693 6.068235 4.898723 4.878443 25 C 3.992441 9.774558 7.074983 6.358556 6.314353 26 C 4.677103 10.846734 8.428735 7.300735 7.223163 27 C 6.056393 12.024242 9.445585 8.642175 8.556947 28 C 6.763571 12.235647 9.302487 9.136409 9.068372 29 C 6.318065 11.302937 8.099742 8.410646 8.370833 30 C 5.010611 10.045978 6.895927 7.027432 7.003665 31 C 8.187570 13.545021 10.547776 10.561275 10.485801 32 H 8.291703 5.824181 5.460074 5.620107 6.150500 33 H 4.969710 6.043893 5.590791 2.744185 3.456864 34 H 4.758960 2.556856 4.535584 2.447858 1.986699 35 H 8.070514 2.588930 4.541881 6.110715 5.812513 36 H 3.758767 6.099527 2.203554 3.376445 3.655548 37 H 2.415729 9.181317 7.671534 5.200167 5.097255 38 H 4.386449 10.879538 8.812609 7.142003 7.050353 39 H 6.740408 12.877500 10.470840 9.422694 9.321195 40 H 7.154216 11.662474 8.234195 9.044576 9.017316 41 H 4.968393 9.380563 5.957674 6.602929 6.610971 42 H 4.911500 6.233863 2.330740 3.303499 4.068048 43 H 3.880600 6.730216 3.885988 2.530413 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007683 6.935784 6.024833 0.000000 10 N 15.554775 14.363873 13.521828 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014117 15.524621 12 C 1.321034 2.207841 1.346899 6.787530 14.301535 13 C 3.595904 2.433411 1.441892 4.662671 12.099468 14 C 4.352332 3.394859 2.483964 3.781496 11.377409 15 C 4.510352 3.316381 2.958694 4.655147 12.075953 16 C 4.499803 3.863975 3.574012 5.584626 12.925208 17 C 5.218979 4.490673 4.566160 6.621951 13.711601 18 C 5.917869 4.711588 5.055307 6.866643 13.694265 19 C 5.901836 4.252471 4.626635 6.161501 12.930489 20 C 5.222013 3.514954 3.597876 5.056831 12.136680 21 C 5.776293 4.608857 3.770341 2.379110 9.932248 22 C 6.738019 5.838736 4.841631 1.342862 8.902522 23 C 8.440373 7.956874 6.791094 2.305574 7.773700 24 C 8.858994 8.014896 6.987440 1.337213 6.858081 25 C 10.281737 9.325380 8.352176 2.437192 5.387105 26 C 11.267756 10.484627 9.431129 3.716164 4.831590 27 C 12.588538 11.709367 10.700503 4.858432 3.508419 28 C 13.005028 11.900455 11.007408 5.060194 2.592689 29 C 12.168092 10.898838 10.104892 4.217124 3.509881 30 C 10.799331 9.576483 8.753912 2.832250 4.831356 31 C 14.409360 13.252999 12.390171 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445884 33 H 2.151464 3.234414 2.133861 6.572166 13.985503 34 H 4.316504 4.223887 3.700492 5.788903 13.148735 35 H 6.750224 5.609121 6.064394 7.794316 14.370632 36 H 6.286597 4.767121 4.184224 2.555249 9.730782 37 H 9.152148 8.850792 7.633208 3.342231 7.710925 38 H 11.107433 10.538972 9.400826 4.075538 5.629969 39 H 13.379762 12.609999 11.553361 5.821204 3.491284 40 H 12.672714 11.249871 10.561312 4.855789 3.492933 41 H 10.215275 8.838094 8.121267 2.471657 5.649576 42 H 4.206875 2.499571 2.052584 4.768017 11.974277 43 H 3.976662 3.231294 2.076979 4.542184 11.801099 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563797 0.000000 16 C 4.365923 3.996518 3.598224 2.565561 1.398677 17 C 4.874002 5.004514 4.741063 3.835808 2.398103 18 C 5.270303 5.757651 5.120949 4.365376 2.801596 19 C 5.105958 5.599883 4.452516 3.869122 2.433917 20 C 4.557788 4.674553 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492087 1.479092 2.432379 22 C 6.832791 5.511586 3.558640 2.568484 3.623114 23 C 8.806765 7.150877 5.608736 4.726774 5.850209 24 C 9.018021 7.588907 5.663296 4.791093 5.769564 25 C 10.383200 9.014009 6.984063 6.162054 7.047032 26 C 11.483564 9.973617 8.098778 7.293740 8.254236 27 C 12.752006 11.297917 9.336221 8.555082 9.452090 28 C 13.025025 11.745196 9.600080 8.841482 9.607135 29 C 12.072576 10.949558 8.686537 7.940469 8.598332 30 C 10.728830 9.580169 7.345160 6.566662 7.266911 31 C 14.399541 13.153291 10.973190 10.236594 10.961713 32 H 1.081832 3.133811 4.456764 5.287653 4.952567 33 H 3.149742 1.080257 2.848565 3.379699 4.186240 34 H 4.510360 3.770173 3.836840 2.794749 2.180994 35 H 6.058942 6.715663 6.196105 5.450860 3.887393 36 H 5.965131 5.257543 2.898515 2.195695 2.671526 37 H 9.627630 7.863192 6.518321 5.672258 6.813098 38 H 11.450092 9.803039 8.139352 7.338538 8.390964 39 H 13.614273 12.077155 10.213866 9.440726 10.382337 40 H 12.469254 11.495534 9.142853 8.436444 8.971720 41 H 10.032952 9.047034 6.716684 5.959249 6.533978 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550476 4.681608 4.983569 4.278507 3.001580 22 C 4.499922 5.668773 6.090593 5.496078 4.297560 23 C 6.443773 7.635972 8.236307 7.802392 6.666587 24 C 6.553980 7.637298 8.006584 7.404597 6.311718 25 C 7.861108 8.855469 9.105990 8.442815 7.428713 26 C 8.979242 10.010476 10.355275 9.762046 8.738460 27 C 10.206558 11.174954 11.429549 10.791921 9.825485 28 C 10.447732 11.314654 11.399036 10.667010 9.783466 29 C 9.510875 10.313169 10.282488 9.478825 8.638424 30 C 8.184695 9.044019 9.080687 8.295735 7.386430 31 C 11.808041 12.627127 12.650788 11.898853 11.068156 32 H 5.022145 5.272518 5.522900 5.428704 5.117087 33 H 4.326488 5.477619 6.377167 6.269667 5.258941 34 H 1.083534 2.130932 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946942 4.857251 4.848329 3.905025 2.692914 37 H 7.302570 8.501442 9.180684 8.817277 7.695640 38 H 9.020622 10.120495 10.603108 10.099078 9.031809 39 H 11.085633 12.078506 12.393961 11.799240 10.821046 40 H 9.929221 10.633756 10.463093 9.594562 8.846508 41 H 7.523117 8.313515 8.235913 7.376964 6.508100 42 H 4.065664 5.020360 5.102616 4.185225 2.931017 43 H 4.462675 5.698483 6.162560 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224205 1.406604 0.000000 25 C 4.807088 3.606967 2.556863 1.471237 0.000000 26 C 6.024021 4.730660 3.021031 2.508202 1.401752 27 C 7.223570 5.988948 4.406311 3.777449 2.421722 28 C 7.419167 6.334501 5.220162 4.265430 2.794417 29 C 6.476238 5.552760 4.974256 3.757488 2.422286 30 C 5.109646 4.168453 3.799156 2.478752 1.402557 31 C 8.799492 7.748785 6.624670 5.695299 4.224309 32 H 6.611445 7.815418 9.847634 10.014196 11.360389 33 H 4.654047 5.271183 6.595647 7.207334 8.651520 34 H 3.879029 4.603654 6.250444 6.590806 7.961099 35 H 6.020364 7.086592 9.181369 8.919285 9.958099 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241122 2.944463 38 H 6.206910 4.845779 2.715190 2.748222 2.168154 39 H 8.157892 6.876989 5.059206 4.653514 3.405155 40 H 6.958278 6.195205 5.919937 4.625466 3.406385 41 H 4.481705 3.781772 4.074660 2.669609 2.150343 42 H 2.694569 3.884274 6.082674 5.894710 7.090506 43 H 2.764278 3.470903 5.186848 5.365411 6.680069 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492318 13.744763 13.969753 12.973678 11.643772 33 H 9.496707 10.848701 11.411945 10.726923 9.359049 34 H 8.963596 10.245771 10.627409 9.804449 8.458998 35 H 11.203543 12.232491 12.149223 11.015975 9.868417 36 H 6.254936 7.328240 7.317982 6.226429 4.926342 37 H 2.887015 4.220747 5.270112 5.310318 4.321366 38 H 1.084418 2.129140 3.385679 3.877563 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291687 9.443253 9.555974 8.539651 7.252158 43 H 7.685635 8.936965 9.298544 8.492755 7.167822 31 32 33 34 35 31 C 0.000000 32 H 15.330642 0.000000 33 H 12.830327 4.165823 0.000000 34 H 12.014245 5.238754 3.876451 0.000000 35 H 13.357944 6.163873 7.358641 4.263466 0.000000 36 H 8.635849 6.801134 5.435129 4.512532 5.832777 37 H 6.601874 10.683932 7.201706 6.999923 10.110627 38 H 4.578028 12.488293 9.222561 8.875610 11.479506 39 H 2.673873 14.626091 11.561808 11.056283 13.198205 40 H 2.675617 13.320549 11.359739 10.323203 11.138706 41 H 4.594959 10.902151 8.938083 7.912137 9.009920 42 H 10.879802 4.589836 3.830850 4.538331 6.140699 43 H 10.673409 5.132858 2.757833 4.520978 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610175 2.214327 0.000000 39 H 8.328865 4.661464 2.450465 0.000000 40 H 6.550751 6.335737 4.962029 4.307555 0.000000 41 H 4.118713 4.806713 4.304431 4.960357 2.477848 42 H 2.674338 7.055750 8.462854 10.374509 8.879904 43 H 3.312453 6.014286 7.645679 9.756686 9.027397 41 42 43 41 H 0.000000 42 H 6.516945 0.000000 43 H 6.661048 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149171 0.0583585 0.0551926 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04400 -24.75485 -24.75055 -19.23566 -14.46924 Alpha occ. eigenvalues -- -14.41058 -14.40037 -14.38412 -14.36878 -10.32643 Alpha occ. eigenvalues -- -10.31566 -10.29723 -10.29613 -10.29411 -10.28922 Alpha occ. eigenvalues -- -10.28278 -10.28115 -10.27575 -10.27320 -10.26927 Alpha occ. eigenvalues -- -10.26126 -10.26055 -10.25165 -10.24900 -10.24824 Alpha occ. eigenvalues -- -10.24503 -10.24048 -10.22796 -10.21899 -10.19249 Alpha occ. eigenvalues -- -8.05916 -6.00534 -6.00161 -5.99985 -1.24132 Alpha occ. eigenvalues -- -1.23054 -1.11232 -1.09484 -1.02605 -0.93915 Alpha occ. eigenvalues -- -0.93428 -0.90834 -0.88831 -0.87094 -0.86050 Alpha occ. eigenvalues -- -0.85673 -0.82656 -0.79340 -0.79221 -0.76482 Alpha occ. eigenvalues -- -0.75475 -0.73798 -0.68909 -0.67818 -0.65151 Alpha occ. eigenvalues -- -0.64886 -0.63259 -0.62375 -0.61929 -0.60955 Alpha occ. eigenvalues -- -0.59557 -0.58252 -0.56523 -0.56152 -0.54585 Alpha occ. eigenvalues -- -0.53794 -0.52942 -0.51701 -0.50838 -0.50691 Alpha occ. eigenvalues -- -0.49226 -0.48321 -0.47603 -0.47209 -0.46879 Alpha occ. eigenvalues -- -0.46763 -0.45538 -0.45426 -0.44828 -0.44430 Alpha occ. eigenvalues -- -0.43758 -0.43450 -0.42958 -0.42491 -0.42296 Alpha occ. eigenvalues -- -0.41860 -0.40022 -0.39648 -0.38482 -0.38358 Alpha occ. eigenvalues -- -0.38210 -0.37695 -0.36849 -0.35738 -0.35272 Alpha occ. eigenvalues -- -0.34670 -0.33580 -0.33386 -0.32566 -0.32106 Alpha occ. eigenvalues -- -0.30610 -0.29615 -0.28908 -0.28107 -0.26891 Alpha occ. eigenvalues -- -0.26343 -0.24154 -0.19338 Alpha virt. eigenvalues -- -0.15808 -0.07729 -0.02780 -0.01811 -0.00110 Alpha virt. eigenvalues -- 0.00403 0.00778 0.01364 0.02671 0.03233 Alpha virt. eigenvalues -- 0.04998 0.06583 0.08655 0.09769 0.10298 Alpha virt. eigenvalues -- 0.10872 0.12007 0.12851 0.13864 0.14036 Alpha virt. eigenvalues -- 0.15077 0.15421 0.15728 0.16432 0.17004 Alpha virt. eigenvalues -- 0.17366 0.17609 0.17827 0.18389 0.19037 Alpha virt. eigenvalues -- 0.20019 0.20440 0.20837 0.21959 0.22226 Alpha virt. eigenvalues -- 0.23007 0.23958 0.24784 0.25584 0.26582 Alpha virt. eigenvalues -- 0.27202 0.28619 0.29296 0.30098 0.30499 Alpha virt. eigenvalues -- 0.32199 0.32612 0.34286 0.34750 0.35380 Alpha virt. eigenvalues -- 0.36185 0.37400 0.38334 0.39870 0.40051 Alpha virt. eigenvalues -- 0.41140 0.43064 0.44444 0.45364 0.46955 Alpha virt. eigenvalues -- 0.47679 0.48408 0.48985 0.49704 0.49988 Alpha virt. eigenvalues -- 0.50508 0.51546 0.52227 0.53273 0.53652 Alpha virt. eigenvalues -- 0.53837 0.54082 0.54705 0.54884 0.55531 Alpha virt. eigenvalues -- 0.56141 0.56442 0.57355 0.57796 0.57951 Alpha virt. eigenvalues -- 0.58697 0.59000 0.59402 0.59583 0.60036 Alpha virt. eigenvalues -- 0.60508 0.61431 0.61802 0.62225 0.62512 Alpha virt. eigenvalues -- 0.63906 0.64236 0.64913 0.65377 0.65645 Alpha virt. eigenvalues -- 0.66196 0.66587 0.66798 0.67199 0.68125 Alpha virt. eigenvalues -- 0.69898 0.70430 0.70584 0.71291 0.72080 Alpha virt. eigenvalues -- 0.72320 0.72928 0.73835 0.74594 0.75671 Alpha virt. eigenvalues -- 0.76027 0.77094 0.77441 0.77619 0.78431 Alpha virt. eigenvalues -- 0.78891 0.79198 0.79649 0.80157 0.80494 Alpha virt. eigenvalues -- 0.81882 0.82363 0.83124 0.83378 0.83571 Alpha virt. eigenvalues -- 0.84000 0.84698 0.85847 0.86187 0.86548 Alpha virt. eigenvalues -- 0.86904 0.87682 0.88010 0.88531 0.88967 Alpha virt. eigenvalues -- 0.89956 0.90182 0.90559 0.91627 0.92417 Alpha virt. eigenvalues -- 0.92818 0.93915 0.94476 0.94977 0.96513 Alpha virt. eigenvalues -- 0.97307 0.98056 0.98906 0.99490 1.00734 Alpha virt. eigenvalues -- 1.01641 1.02647 1.04124 1.05498 1.06302 Alpha virt. eigenvalues -- 1.07793 1.09751 1.11147 1.11467 1.12772 Alpha virt. eigenvalues -- 1.13121 1.15075 1.16105 1.16525 1.18134 Alpha virt. eigenvalues -- 1.19308 1.20099 1.21558 1.22574 1.22643 Alpha virt. eigenvalues -- 1.23895 1.23954 1.24997 1.25536 1.27580 Alpha virt. eigenvalues -- 1.27803 1.29544 1.30053 1.30548 1.31103 Alpha virt. eigenvalues -- 1.31470 1.32882 1.34350 1.35105 1.35494 Alpha virt. eigenvalues -- 1.36403 1.36500 1.37125 1.37485 1.38125 Alpha virt. eigenvalues -- 1.39091 1.39889 1.40983 1.41802 1.42296 Alpha virt. eigenvalues -- 1.43676 1.44356 1.45498 1.46208 1.46939 Alpha virt. eigenvalues -- 1.47465 1.48650 1.49406 1.49827 1.50217 Alpha virt. eigenvalues -- 1.51398 1.51523 1.53104 1.53779 1.54865 Alpha virt. eigenvalues -- 1.57428 1.58286 1.61458 1.62688 1.64096 Alpha virt. eigenvalues -- 1.65984 1.66765 1.68506 1.70199 1.71654 Alpha virt. eigenvalues -- 1.72762 1.74372 1.75443 1.76157 1.76841 Alpha virt. eigenvalues -- 1.77680 1.78185 1.78981 1.79802 1.80649 Alpha virt. eigenvalues -- 1.81350 1.81790 1.82809 1.83175 1.84343 Alpha virt. eigenvalues -- 1.85122 1.86865 1.87614 1.88151 1.88617 Alpha virt. eigenvalues -- 1.89273 1.91085 1.91313 1.91768 1.92048 Alpha virt. eigenvalues -- 1.92843 1.92881 1.94628 1.95005 1.95792 Alpha virt. eigenvalues -- 1.95912 1.96535 1.96910 1.98005 1.99297 Alpha virt. eigenvalues -- 2.00126 2.00926 2.02385 2.02636 2.03213 Alpha virt. eigenvalues -- 2.04703 2.05198 2.05811 2.06483 2.07001 Alpha virt. eigenvalues -- 2.08322 2.09462 2.09961 2.10620 2.11426 Alpha virt. eigenvalues -- 2.12420 2.12783 2.14406 2.15586 2.16815 Alpha virt. eigenvalues -- 2.18613 2.19938 2.21919 2.22717 2.24308 Alpha virt. eigenvalues -- 2.24556 2.25501 2.26506 2.27551 2.28004 Alpha virt. eigenvalues -- 2.28005 2.29357 2.30266 2.30451 2.31262 Alpha virt. eigenvalues -- 2.31863 2.32613 2.34114 2.35165 2.36784 Alpha virt. eigenvalues -- 2.37339 2.38617 2.39232 2.39518 2.40256 Alpha virt. eigenvalues -- 2.42228 2.42870 2.43411 2.43963 2.44897 Alpha virt. eigenvalues -- 2.47010 2.47310 2.48107 2.49056 2.49389 Alpha virt. eigenvalues -- 2.49655 2.50932 2.51601 2.52497 2.52762 Alpha virt. eigenvalues -- 2.54624 2.55417 2.57073 2.58350 2.59361 Alpha virt. eigenvalues -- 2.59622 2.60234 2.61460 2.62269 2.63025 Alpha virt. eigenvalues -- 2.63521 2.64118 2.64314 2.65855 2.66433 Alpha virt. eigenvalues -- 2.66969 2.67986 2.69621 2.69963 2.70873 Alpha virt. eigenvalues -- 2.71962 2.74440 2.76193 2.77033 2.77689 Alpha virt. eigenvalues -- 2.80548 2.81477 2.82424 2.82979 2.83153 Alpha virt. eigenvalues -- 2.84851 2.87291 2.88860 2.90740 2.93871 Alpha virt. eigenvalues -- 2.95209 2.96388 2.97605 2.98478 3.04330 Alpha virt. eigenvalues -- 3.04995 3.06780 3.07126 3.09230 3.12475 Alpha virt. eigenvalues -- 3.14526 3.16609 3.18180 3.19265 3.21083 Alpha virt. eigenvalues -- 3.25555 3.26507 3.30667 3.33134 3.36189 Alpha virt. eigenvalues -- 3.39009 3.41477 3.41972 3.44682 3.44874 Alpha virt. eigenvalues -- 3.48589 3.51435 3.51991 3.57216 3.67733 Alpha virt. eigenvalues -- 3.79402 3.83785 3.94962 4.03735 4.04602 Alpha virt. eigenvalues -- 4.05989 4.08957 4.11973 4.13254 4.15306 Alpha virt. eigenvalues -- 4.15603 4.17663 4.18909 4.22890 4.23339 Alpha virt. eigenvalues -- 4.29100 4.32438 4.34580 4.38570 4.42103 Alpha virt. eigenvalues -- 4.42870 4.43468 4.47425 4.53859 4.62849 Alpha virt. eigenvalues -- 4.65035 4.71411 4.78807 4.90833 5.20493 Alpha virt. eigenvalues -- 5.48175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.182020 -0.000000 -0.000003 0.023035 -0.000988 0.000000 2 F -0.000000 9.112998 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.156474 0.000010 0.000001 0.000000 4 O 0.023035 0.000000 0.000010 8.204115 0.289993 -0.000059 5 H -0.000988 0.000000 0.000001 0.289993 0.371904 0.000004 6 N 0.000000 0.000000 0.000000 -0.000059 0.000004 6.777525 7 N 0.000000 0.000000 -0.000056 0.000108 0.000001 -0.068812 8 N -0.000029 -0.000000 -0.000364 -0.002501 -0.000185 -0.075507 9 N -0.074349 -0.000000 -0.000006 0.000235 0.000005 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000006 0.000008 0.000001 0.449051 12 C 0.000002 -0.000000 -0.000009 0.004135 -0.000326 0.503613 13 C -0.000053 0.000000 -0.003592 -0.067597 0.008126 0.005678 14 C -0.002044 -0.000020 -0.002008 0.199070 -0.024648 -0.000043 15 C 0.000879 0.004397 -0.062908 -0.035749 -0.006019 -0.000087 16 C -0.000036 -0.042181 0.002021 -0.003656 0.004655 -0.000194 17 C -0.000009 0.272086 0.000159 0.000880 0.000014 -0.000009 18 C 0.000001 -0.042794 0.001840 -0.000007 -0.000030 0.000000 19 C -0.000002 0.004069 -0.038973 -0.000078 0.000006 0.000001 20 C -0.000067 0.000027 0.237040 0.002488 0.000374 0.000009 21 C -0.073093 0.000000 -0.003014 -0.056186 -0.003686 -0.000000 22 C 0.265289 0.000000 0.000862 -0.007670 0.001163 0.000000 23 C 0.317616 0.000000 0.000000 0.000629 -0.000142 0.000000 24 C -0.070076 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001876 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000127 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000128 -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 -0.040835 33 H 0.000037 -0.000000 0.000000 0.004325 -0.000159 -0.029463 34 H -0.000060 -0.000946 -0.000016 0.007067 0.001083 0.000002 35 H -0.000000 0.000320 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004153 -0.000000 0.019395 0.002645 -0.000027 -0.000000 37 H -0.027176 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000080 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013684 0.002872 -0.000191 -0.000177 43 H 0.001015 -0.000000 0.000154 -0.001371 -0.000272 0.000118 7 8 9 10 11 12 1 S 0.000000 -0.000029 -0.074349 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000056 -0.000364 -0.000006 0.000000 0.000006 -0.000009 4 O 0.000108 -0.002501 0.000235 0.000000 0.000008 0.004135 5 H 0.000001 -0.000185 0.000005 0.000000 0.000001 -0.000326 6 N -0.068812 -0.075507 -0.000000 0.000000 0.449051 0.503613 7 N 6.799725 0.282177 -0.000000 0.000000 0.467359 -0.104055 8 N 0.282177 6.742066 0.000000 0.000000 -0.114792 0.376878 9 N -0.000000 0.000000 6.937979 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.742440 0.000000 0.000000 11 C 0.467359 -0.114792 0.000000 0.000000 4.717530 -0.124652 12 C -0.104055 0.376878 -0.000000 0.000000 -0.124652 4.701531 13 C -0.051538 0.233466 -0.000029 -0.000000 0.008903 -0.041953 14 C -0.001316 -0.044398 0.002696 -0.000000 -0.000078 -0.001816 15 C 0.000818 -0.005911 -0.000091 -0.000000 0.000344 0.000397 16 C -0.000614 0.003783 -0.000001 0.000000 0.000165 0.001669 17 C 0.000026 -0.000120 -0.000000 0.000000 0.000073 0.000017 18 C -0.000038 0.000030 0.000000 0.000000 -0.000003 0.000001 19 C -0.000031 -0.000191 -0.000001 0.000000 -0.000010 -0.000010 20 C 0.003509 -0.001982 -0.000020 0.000000 0.000066 -0.000028 21 C -0.000110 0.004731 -0.045991 0.000000 0.000001 0.000277 22 C -0.000001 -0.000002 0.368328 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109514 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.465078 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.063778 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005041 -0.000094 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000100 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.099636 0.000000 0.000000 29 C -0.000000 0.000000 0.000617 -0.000067 0.000000 -0.000000 30 C 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0.528950 4.875927 0.495079 30 C 0.499649 -0.063861 -0.045129 -0.039716 0.495079 4.968527 31 C 0.001111 0.005059 -0.040818 0.246517 -0.041249 0.004721 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 -0.000012 0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004527 0.002205 0.000075 0.000001 0.000001 -0.000154 38 H -0.034626 0.374381 -0.029044 0.003277 0.000497 0.004078 39 H 0.002573 -0.026739 0.380367 -0.038286 0.003645 0.000528 40 H 0.002744 0.000450 0.003738 -0.039117 0.380921 -0.027027 41 H -0.038672 0.004208 0.000431 0.003416 -0.031998 0.378194 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 0.000037 -0.000060 -0.000000 0.004153 2 F 0.000000 -0.000000 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-0.000024 35 H 0.000000 0.000000 0.000000 -0.000147 0.559563 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.466696 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000195 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005184 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005318 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000072 42 H 0.000000 -0.000019 -0.000084 0.000001 -0.000000 0.000363 43 H -0.000000 0.000005 0.001033 -0.000007 -0.000000 0.000123 37 38 39 40 41 42 1 S -0.027176 0.000013 -0.000000 -0.000000 0.000080 -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 0.013684 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002872 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000191 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004451 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028803 9 N 0.003618 0.000022 0.000001 -0.000003 0.015040 0.000002 10 N 0.000000 -0.000000 0.000522 0.000513 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000045 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.003820 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372780 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028878 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006372 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000036 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 18 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000104 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001101 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000032 -0.000879 22 C 0.002589 -0.000001 -0.000000 0.000000 -0.000276 0.000178 23 C 0.361389 0.004182 0.000005 0.000001 0.000539 0.000000 24 C -0.006462 -0.010045 -0.000166 -0.000157 -0.011200 0.000000 25 C -0.004527 -0.034626 0.002573 0.002744 -0.038672 0.000000 26 C 0.002205 0.374381 -0.026739 0.000450 0.004208 0.000000 27 C 0.000075 -0.029044 0.380367 0.003738 0.000431 -0.000000 28 C 0.000001 0.003277 -0.038286 -0.039117 0.003416 0.000000 29 C 0.000001 0.000497 0.003645 0.380921 -0.031998 -0.000000 30 C -0.000154 0.004078 0.000528 -0.027027 0.378194 -0.000000 31 C 0.000000 -0.000195 -0.005184 -0.005318 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000084 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000072 0.000363 37 H 0.428595 0.002424 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002424 0.519403 -0.004045 0.000014 -0.000122 0.000000 39 H -0.000002 -0.004045 0.505383 -0.000122 0.000014 0.000000 40 H 0.000000 0.000014 -0.000122 0.507056 -0.004000 0.000000 41 H -0.000007 -0.000122 0.000014 -0.004000 0.508089 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486152 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017077 43 1 S 0.001015 2 F -0.000000 3 F 0.000154 4 O -0.001371 5 H -0.000272 6 N 0.000118 7 N 0.002467 8 N -0.036000 9 N -0.000026 10 N 0.000000 11 C -0.000208 12 C -0.001050 13 C 0.387159 14 C -0.039349 15 C 0.005641 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000025 21 C -0.002752 22 C 0.001096 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001033 34 H -0.000007 35 H -0.000000 36 H 0.000123 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017077 43 H 0.498512 Mulliken charges: 1 1 S 0.451729 2 F -0.307956 3 F -0.320686 4 O -0.566764 5 H 0.359344 6 N -0.520815 7 N -0.289675 8 N -0.297271 9 N -0.495380 10 N -0.533194 11 C 0.186866 12 C 0.283907 13 C -0.073149 14 C 0.147635 15 C -0.004955 16 C -0.240915 17 C 0.347954 18 C -0.243445 19 C -0.211467 20 C 0.286199 21 C -0.062108 22 C 0.048406 23 C -0.342609 24 C 0.292145 25 C 0.055006 26 C -0.151111 27 C -0.114137 28 C 0.045638 29 C -0.108092 30 C -0.133840 31 C 0.288750 32 H 0.166895 33 H 0.193056 34 H 0.159085 35 H 0.143209 36 H 0.218461 37 H 0.237508 38 H 0.169784 39 H 0.181506 40 H 0.180307 41 H 0.176402 42 H 0.197005 43 H 0.200770 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.451729 2 F -0.307956 3 F -0.320686 4 O -0.207420 6 N -0.520815 7 N -0.289675 8 N -0.297271 9 N -0.495380 10 N -0.533194 11 C 0.353761 12 C 0.476963 13 C 0.324627 14 C 0.147635 15 C -0.004955 16 C -0.081829 17 C 0.347954 18 C -0.100236 19 C -0.211467 20 C 0.286199 21 C 0.156353 22 C 0.048406 23 C -0.105101 24 C 0.292145 25 C 0.055006 26 C 0.018673 27 C 0.067369 28 C 0.045638 29 C 0.072215 30 C 0.042562 31 C 0.288750 Electronic spatial extent (au): = 101909.8243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6239 Y= -10.9610 Z= 8.5519 Tot= 13.9165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3048 YY= -341.3711 ZZ= -155.3050 XY= -8.7944 XZ= 43.6740 YZ= -27.7626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.0222 YY= -115.0442 ZZ= 71.0220 XY= -8.7944 XZ= 43.6740 YZ= -27.7626 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1152.2689 YYY= -5973.8232 ZZZ= -4894.7161 XYY= -553.5522 XXY= -1396.8872 XXZ= -1138.1955 XZZ= 120.4853 YZZ= -2158.9119 YYZ= -2023.2900 XYZ= 223.1080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7836.3804 YYYY= -84708.8266 ZZZZ= -107805.3377 XXXY= -8338.0720 XXXZ= -5399.5033 YYYX= -10602.5751 YYYZ= -38180.9262 ZZZX= -464.5270 ZZZY= -50101.2179 XXYY= -12419.5357 XXZZ= -12286.9815 YYZZ= -34735.0527 XXYZ= -8938.5904 YYXZ= -830.4938 ZZXY= 338.3278 N-N= 2.801605259224D+03 E-N=-9.707810859007D+03 KE= 1.741004597007D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPF\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\26-Feb-2023\0\\# apf/6-31g(d,p) nosymm opt=vtight freq int=ultr afine scrf(cpcm, solvent=dmso)\\gaussian input\\0,1\S,2.190300715,5.35 4455305,7.7220960828\F,-0.3440222942,7.4297626054,1.4346281248\F,2.934 3737269,10.1611491079,4.8120408964\O,2.7047156792,5.9287450306,5.03716 75324\H,1.7584278409,5.7375368566,4.9804267977\N,5.1931332603,6.072006 477,1.6517382742\N,4.9193426261,8.1391438772,2.5310005497\N,4.74613383 28,7.1912372261,3.479992852\N,1.8705752669,7.7270082892,8.7471291957\N ,-0.0839895556,9.1449207848,15.9576878916\C,5.1851628043,7.4173562863, 1.45715674\C,4.9088246221,5.9691111566,2.9377058672\C,4.3982615693,7.5 475440954,4.8331679445\C,2.8932485891,7.3211254345,5.1292415024\C,2.00 2713998,8.1032402077,4.1090924228\C,1.188287026,7.4021107998,3.2138691 267\C,0.4349546858,8.1175773502,2.2944792835\C,0.4198350011,9.51366517 21,2.2776625914\C,1.2536758274,10.2067347791,3.1404825976\C,2.03499681 41,9.4957558661,4.0125714355\C,2.5400373827,7.8436219644,6.4671321158\ C,2.1907558149,7.1221191499,7.5917631626\C,1.7662853753,5.5025012142,9 .3440899858\C,1.6384386395,6.8493716139,9.7289670213\C,1.2716432773,7. 3190782161,11.0740969885\C,1.0888057163,6.4265528635,12.1394037821\C,0 .7401246245,6.8917388185,13.3978027278\C,0.5697320457,8.2671037936,13. 6073423528\C,0.752362144,9.1690772459,12.5489936376\C,1.1004471102,8.6 934156692,11.2955798724\C,0.2093366877,8.7510426826,14.9036887305\H,5. 3870699295,7.87976737,0.5001980242\H,4.8129691802,5.0586508142,3.51114 25433\H,1.162589762,6.3195177028,3.1767501976\H,-0.287930697,10.011815 4678,1.6146769724\H,2.5495861126,8.9214944404,6.5927277803\H,1.6204975 599,4.6194095158,9.9516208959\H,1.2208433507,5.3592601432,12.000069972 8\H,0.6007403747,6.1963770994,14.2180618669\H,0.6203933651,10.23279855 05,12.7140866294\H,1.2428920893,9.383003916,10.4713041235\H,4.65337851 5,8.5955492047,4.974116197\H,4.9750496044,6.9325448356,5.5280447105\\V ersion=ES64L-G16RevA.03\HF=-1753.5476266\RMSD=3.492e-09\RMSF=7.540e-07 \Dipole=0.2454674,-4.3123812,3.3645913\Quadrupole=32.729431,-85.532522 3,52.8030913,-6.5383992,32.4705412,-20.6408026\PG=C01 [X(C21H13F2N5O1S 1)]\\@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 16 hours 33 minutes 29.9 seconds. Elapsed time: 0 days 4 hours 8 minutes 40.4 seconds. File lengths (MBytes): RWF= 271 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 26 19:19:19 2023. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPF/6-31G(d,p) Freq -------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-43,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-94502.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.190300715,5.354455305,7.7220960828 F,0,-0.3440222942,7.4297626054,1.4346281248 F,0,2.9343737269,10.1611491079,4.8120408964 O,0,2.7047156792,5.9287450306,5.0371675324 H,0,1.7584278409,5.7375368566,4.9804267977 N,0,5.1931332603,6.072006477,1.6517382742 N,0,4.9193426261,8.1391438772,2.5310005497 N,0,4.7461338328,7.1912372261,3.479992852 N,0,1.8705752669,7.7270082892,8.7471291957 N,0,-0.0839895556,9.1449207848,15.9576878916 C,0,5.1851628043,7.4173562863,1.45715674 C,0,4.9088246221,5.9691111566,2.9377058672 C,0,4.3982615693,7.5475440954,4.8331679445 C,0,2.8932485891,7.3211254345,5.1292415024 C,0,2.002713998,8.1032402077,4.1090924228 C,0,1.188287026,7.4021107998,3.2138691267 C,0,0.4349546858,8.1175773502,2.2944792835 C,0,0.4198350011,9.5136651721,2.2776625914 C,0,1.2536758274,10.2067347791,3.1404825976 C,0,2.0349968141,9.4957558661,4.0125714355 C,0,2.5400373827,7.8436219644,6.4671321158 C,0,2.1907558149,7.1221191499,7.5917631626 C,0,1.7662853753,5.5025012142,9.3440899858 C,0,1.6384386395,6.8493716139,9.7289670213 C,0,1.2716432773,7.3190782161,11.0740969885 C,0,1.0888057163,6.4265528635,12.1394037821 C,0,0.7401246245,6.8917388185,13.3978027278 C,0,0.5697320457,8.2671037936,13.6073423528 C,0,0.752362144,9.1690772459,12.5489936376 C,0,1.1004471102,8.6934156692,11.2955798724 C,0,0.2093366877,8.7510426826,14.9036887305 H,0,5.3870699295,7.87976737,0.5001980242 H,0,4.8129691802,5.0586508142,3.5111425433 H,0,1.162589762,6.3195177028,3.1767501976 H,0,-0.287930697,10.0118154678,1.6146769724 H,0,2.5495861126,8.9214944404,6.5927277803 H,0,1.6204975599,4.6194095158,9.9516208959 H,0,1.2208433507,5.3592601432,12.0000699728 H,0,0.6007403747,6.1963770994,14.2180618669 H,0,0.6203933651,10.2327985505,12.7140866294 H,0,1.2428920893,9.383003916,10.4713041235 H,0,4.653378515,8.5955492047,4.974116197 H,0,4.9750496044,6.9325448356,5.5280447105 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7725 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.683 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3488 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3751 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9671 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4081 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3594 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.321 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3524 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3209 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3469 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4419 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3429 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3372 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1628 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0818 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0803 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5505 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0878 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5638 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4791 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3987 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3962 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3873 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0835 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3963 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3857 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0902 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3699 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3811 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0852 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4066 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0818 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4712 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4018 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4026 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3862 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0844 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4016 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0843 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4025 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4299 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3851 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0845 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 89.0376 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.2906 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4253 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.3117 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7535 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.0787 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.1393 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.1776 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.1894 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2675 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5417 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3194 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.9764 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.7041 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.167 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6435 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.293 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.0964 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.9859 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6382 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.1816 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.0646 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1161 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.8035 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.6673 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.1057 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.8957 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.0553 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.98 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.8051 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.4512 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.665 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.2352 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7324 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.9723 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.0837 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.1128 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.7358 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.688 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.2288 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.4752 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.2615 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.7651 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.9654 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.2692 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.6997 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.5175 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.7084 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.7666 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2247 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 128.0073 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.3157 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.3347 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3472 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.6063 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1859 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.2078 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6007 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.873 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5257 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7086 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2552 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0362 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.1604 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.886 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9535 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.653 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 120.0045 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.3425 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6694 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1563 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.1743 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0189 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.984 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3901 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.503 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.1042 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7213 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.2661 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -44.7968 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 74.4012 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1198 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.683 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2533 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.8557 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2169 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.4411 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0592 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5123 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.3121 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7914 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.3512 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.7523 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.0723 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -19.1876 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -138.1995 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.7727 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 162.9674 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 43.9555 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5775 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.45 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5055 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9668 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.3883 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.9088 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -173.3272 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.7724 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.9304 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -53.488 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.1003 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.3974 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.1842 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.4069 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.325 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.7407 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.1774 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.0817 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.0002 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 6.4182 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.3702 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -110.6735 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.5381 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 129.0604 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -50.728 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.2761 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.5479 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.2338 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.4945 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.0157 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.1353 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.9589 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.8901 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.8505 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.9767 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 2.9969 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.8303 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.1702 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.7401 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.6982 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.3915 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.07 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.8783 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.5937 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.2092 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.435 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.9345 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.7735 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.857 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2025 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6325 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.3776 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.0524 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.7141 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.3032 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.8878 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.0949 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8446 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4365 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1381 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5808 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8577 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.069 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1254 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9478 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0464 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9594 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.679 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.234 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0597 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9646 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8535 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1222 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0723 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9669 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.952 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.0088 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.021 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9471 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9396 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0136 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190301 5.354455 7.722096 2 9 0 -0.344022 7.429763 1.434628 3 9 0 2.934374 10.161149 4.812041 4 8 0 2.704716 5.928745 5.037168 5 1 0 1.758428 5.737537 4.980427 6 7 0 5.193133 6.072006 1.651738 7 7 0 4.919343 8.139144 2.531001 8 7 0 4.746134 7.191237 3.479993 9 7 0 1.870575 7.727008 8.747129 10 7 0 -0.083990 9.144921 15.957688 11 6 0 5.185163 7.417356 1.457157 12 6 0 4.908825 5.969111 2.937706 13 6 0 4.398262 7.547544 4.833168 14 6 0 2.893249 7.321125 5.129242 15 6 0 2.002714 8.103240 4.109092 16 6 0 1.188287 7.402111 3.213869 17 6 0 0.434955 8.117577 2.294479 18 6 0 0.419835 9.513665 2.277663 19 6 0 1.253676 10.206735 3.140483 20 6 0 2.034997 9.495756 4.012571 21 6 0 2.540037 7.843622 6.467132 22 6 0 2.190756 7.122119 7.591763 23 6 0 1.766285 5.502501 9.344090 24 6 0 1.638439 6.849372 9.728967 25 6 0 1.271643 7.319078 11.074097 26 6 0 1.088806 6.426553 12.139404 27 6 0 0.740125 6.891739 13.397803 28 6 0 0.569732 8.267104 13.607342 29 6 0 0.752362 9.169077 12.548994 30 6 0 1.100447 8.693416 11.295580 31 6 0 0.209337 8.751043 14.903689 32 1 0 5.387070 7.879767 0.500198 33 1 0 4.812969 5.058651 3.511143 34 1 0 1.162590 6.319518 3.176750 35 1 0 -0.287931 10.011815 1.614677 36 1 0 2.549586 8.921494 6.592728 37 1 0 1.620498 4.619410 9.951621 38 1 0 1.220843 5.359260 12.000070 39 1 0 0.600740 6.196377 14.218062 40 1 0 0.620393 10.232799 12.714087 41 1 0 1.242892 9.383004 10.471304 42 1 0 4.653379 8.595549 4.974116 43 1 0 4.975050 6.932545 5.528045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089566 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793434 4.952388 4.244605 0.000000 5 H 2.801788 4.456076 4.580344 0.967078 0.000000 6 N 6.810369 5.705325 5.640088 4.204031 4.794709 7 N 6.492275 5.422939 3.637547 4.008904 4.664632 8 N 5.282186 5.490911 3.725212 2.861130 3.645673 9 N 2.604213 7.646272 4.747803 4.206347 4.261293 10 N 9.346924 14.626300 11.591751 11.720854 11.640663 11 C 7.243909 5.529245 4.883615 4.602723 5.194010 12 C 5.537018 5.655541 4.998477 3.044251 3.761826 13 C 4.246250 5.835512 2.995721 2.351643 3.204143 14 C 3.329388 4.913440 2.857979 1.408100 1.953898 15 C 4.543655 3.621257 2.365822 2.466284 2.532874 16 C 5.051835 2.348283 3.635280 2.791913 2.493310 17 C 6.338384 1.348791 4.094069 4.179132 3.824982 18 C 7.076400 2.374202 3.628390 5.068254 4.832795 19 C 6.738922 3.629622 2.370850 4.899401 4.859413 20 C 5.561930 4.071100 1.375056 3.771192 3.890687 21 C 2.809484 5.815082 2.875024 2.395552 2.693845 22 C 1.772462 6.665587 4.185156 2.866052 2.987148 23 C 1.683024 8.409954 6.603552 4.428534 4.369995 24 C 2.562588 8.547693 6.068235 4.898723 4.878443 25 C 3.992441 9.774558 7.074983 6.358556 6.314353 26 C 4.677103 10.846734 8.428735 7.300735 7.223163 27 C 6.056393 12.024242 9.445585 8.642175 8.556947 28 C 6.763571 12.235647 9.302487 9.136409 9.068372 29 C 6.318065 11.302937 8.099742 8.410646 8.370833 30 C 5.010611 10.045978 6.895927 7.027432 7.003665 31 C 8.187570 13.545021 10.547776 10.561275 10.485801 32 H 8.291703 5.824181 5.460074 5.620107 6.150500 33 H 4.969710 6.043893 5.590791 2.744185 3.456864 34 H 4.758960 2.556856 4.535584 2.447858 1.986699 35 H 8.070514 2.588930 4.541881 6.110715 5.812513 36 H 3.758767 6.099527 2.203554 3.376445 3.655548 37 H 2.415729 9.181317 7.671534 5.200167 5.097255 38 H 4.386449 10.879538 8.812609 7.142003 7.050353 39 H 6.740408 12.877500 10.470840 9.422694 9.321195 40 H 7.154216 11.662474 8.234195 9.044576 9.017316 41 H 4.968393 9.380563 5.957674 6.602929 6.610971 42 H 4.911500 6.233863 2.330740 3.303499 4.068048 43 H 3.880600 6.730216 3.885988 2.530413 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007683 6.935784 6.024833 0.000000 10 N 15.554775 14.363873 13.521828 7.604141 0.000000 11 C 1.359372 1.320901 2.082245 8.014117 15.524621 12 C 1.321034 2.207841 1.346899 6.787530 14.301535 13 C 3.595904 2.433411 1.441892 4.662671 12.099468 14 C 4.352332 3.394859 2.483964 3.781496 11.377409 15 C 4.510352 3.316381 2.958694 4.655147 12.075953 16 C 4.499803 3.863975 3.574012 5.584626 12.925208 17 C 5.218979 4.490673 4.566160 6.621951 13.711601 18 C 5.917869 4.711588 5.055307 6.866643 13.694265 19 C 5.901836 4.252471 4.626635 6.161501 12.930489 20 C 5.222013 3.514954 3.597876 5.056831 12.136680 21 C 5.776293 4.608857 3.770341 2.379110 9.932248 22 C 6.738019 5.838736 4.841631 1.342862 8.902522 23 C 8.440373 7.956874 6.791094 2.305574 7.773700 24 C 8.858994 8.014896 6.987440 1.337213 6.858081 25 C 10.281737 9.325380 8.352176 2.437192 5.387105 26 C 11.267756 10.484627 9.431129 3.716164 4.831590 27 C 12.588538 11.709367 10.700503 4.858432 3.508419 28 C 13.005028 11.900455 11.007408 5.060194 2.592689 29 C 12.168092 10.898838 10.104892 4.217124 3.509881 30 C 10.799331 9.576483 8.753912 2.832250 4.831356 31 C 14.409360 13.252999 12.390171 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445884 33 H 2.151464 3.234414 2.133861 6.572166 13.985503 34 H 4.316504 4.223887 3.700492 5.788903 13.148735 35 H 6.750224 5.609121 6.064394 7.794316 14.370632 36 H 6.286597 4.767121 4.184224 2.555249 9.730782 37 H 9.152148 8.850792 7.633208 3.342231 7.710925 38 H 11.107433 10.538972 9.400826 4.075538 5.629969 39 H 13.379762 12.609999 11.553361 5.821204 3.491284 40 H 12.672714 11.249871 10.561312 4.855789 3.492933 41 H 10.215275 8.838094 8.121267 2.471657 5.649576 42 H 4.206875 2.499571 2.052584 4.768017 11.974277 43 H 3.976662 3.231294 2.076979 4.542184 11.801099 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563797 0.000000 16 C 4.365923 3.996518 3.598224 2.565561 1.398677 17 C 4.874002 5.004514 4.741063 3.835808 2.398103 18 C 5.270303 5.757651 5.120949 4.365376 2.801596 19 C 5.105958 5.599883 4.452516 3.869122 2.433917 20 C 4.557788 4.674553 3.170793 2.590862 1.396230 21 C 5.681395 4.645621 2.492087 1.479092 2.432379 22 C 6.832791 5.511586 3.558640 2.568484 3.623114 23 C 8.806765 7.150877 5.608736 4.726774 5.850209 24 C 9.018021 7.588907 5.663296 4.791093 5.769564 25 C 10.383200 9.014009 6.984063 6.162054 7.047032 26 C 11.483564 9.973617 8.098778 7.293740 8.254236 27 C 12.752006 11.297917 9.336221 8.555082 9.452090 28 C 13.025025 11.745196 9.600080 8.841482 9.607135 29 C 12.072576 10.949558 8.686537 7.940469 8.598332 30 C 10.728830 9.580169 7.345160 6.566662 7.266911 31 C 14.399541 13.153291 10.973190 10.236594 10.961713 32 H 1.081832 3.133811 4.456764 5.287653 4.952567 33 H 3.149742 1.080257 2.848565 3.379699 4.186240 34 H 4.510360 3.770173 3.836840 2.794749 2.180994 35 H 6.058942 6.715663 6.196105 5.450860 3.887393 36 H 5.965131 5.257543 2.898515 2.195695 2.671526 37 H 9.627630 7.863192 6.518321 5.672258 6.813098 38 H 11.450092 9.803039 8.139352 7.338538 8.390964 39 H 13.614273 12.077155 10.213866 9.440726 10.382337 40 H 12.469254 11.495534 9.142853 8.436444 8.971720 41 H 10.032952 9.047034 6.716684 5.959249 6.533978 42 H 3.746990 3.333226 1.087780 2.178595 2.831370 43 H 4.105036 2.764497 1.092594 2.154979 3.495530 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398042 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550476 4.681608 4.983569 4.278507 3.001580 22 C 4.499922 5.668773 6.090593 5.496078 4.297560 23 C 6.443773 7.635972 8.236307 7.802392 6.666587 24 C 6.553980 7.637298 8.006584 7.404597 6.311718 25 C 7.861108 8.855469 9.105990 8.442815 7.428713 26 C 8.979242 10.010476 10.355275 9.762046 8.738460 27 C 10.206558 11.174954 11.429549 10.791921 9.825485 28 C 10.447732 11.314654 11.399036 10.667010 9.783466 29 C 9.510875 10.313169 10.282488 9.478825 8.638424 30 C 8.184695 9.044019 9.080687 8.295735 7.386430 31 C 11.808041 12.627127 12.650788 11.898853 11.068156 32 H 5.022145 5.272518 5.522900 5.428704 5.117087 33 H 4.326488 5.477619 6.377167 6.269667 5.258941 34 H 1.083534 2.130932 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177757 3.378196 36 H 3.946942 4.857251 4.848329 3.905025 2.692914 37 H 7.302570 8.501442 9.180684 8.817277 7.695640 38 H 9.020622 10.120495 10.603108 10.099078 9.031809 39 H 11.085633 12.078506 12.393961 11.799240 10.821046 40 H 9.929221 10.633756 10.463093 9.594562 8.846508 41 H 7.523117 8.313515 8.235913 7.376964 6.508100 42 H 4.065664 5.020360 5.102616 4.185225 2.931017 43 H 4.462675 5.698483 6.162560 5.501763 4.184569 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788987 2.423631 0.000000 24 C 3.527177 2.224205 1.406604 0.000000 25 C 4.807088 3.606967 2.556863 1.471237 0.000000 26 C 6.024021 4.730660 3.021031 2.508202 1.401752 27 C 7.223570 5.988948 4.406311 3.777449 2.421722 28 C 7.419167 6.334501 5.220162 4.265430 2.794417 29 C 6.476238 5.552760 4.974256 3.757488 2.422286 30 C 5.109646 4.168453 3.799156 2.478752 1.402557 31 C 8.799492 7.748785 6.624670 5.695299 4.224309 32 H 6.611445 7.815418 9.847634 10.014196 11.360389 33 H 4.654047 5.271183 6.595647 7.207334 8.651520 34 H 3.879029 4.603654 6.250444 6.590806 7.961099 35 H 6.020364 7.086592 9.181369 8.919285 9.958099 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835573 3.486786 1.081757 2.241122 2.944463 38 H 6.206910 4.845779 2.715190 2.748222 2.168154 39 H 8.157892 6.876989 5.059206 4.653514 3.405155 40 H 6.958278 6.195205 5.919937 4.625466 3.406385 41 H 4.481705 3.781772 4.074660 2.669609 2.150343 42 H 2.694569 3.884274 6.082674 5.894710 7.090506 43 H 2.764278 3.470903 5.186848 5.365411 6.680069 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430411 1.402502 0.000000 30 C 2.418851 2.791991 2.409906 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492318 13.744763 13.969753 12.973678 11.643772 33 H 9.496707 10.848701 11.411945 10.726923 9.359049 34 H 8.963596 10.245771 10.627409 9.804449 8.458998 35 H 11.203543 12.232491 12.149223 11.015975 9.868417 36 H 6.254936 7.328240 7.317982 6.226429 4.926342 37 H 2.887015 4.220747 5.270112 5.310318 4.321366 38 H 1.084418 2.129140 3.385679 3.877563 3.409897 39 H 2.147559 1.084334 2.159132 3.412583 3.876314 40 H 3.877780 3.412401 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291687 9.443253 9.555974 8.539651 7.252158 43 H 7.685635 8.936965 9.298544 8.492755 7.167822 31 32 33 34 35 31 C 0.000000 32 H 15.330642 0.000000 33 H 12.830327 4.165823 0.000000 34 H 12.014245 5.238754 3.876451 0.000000 35 H 13.357944 6.163873 7.358641 4.263466 0.000000 36 H 8.635849 6.801134 5.435129 4.512532 5.832777 37 H 6.601874 10.683932 7.201706 6.999923 10.110627 38 H 4.578028 12.488293 9.222561 8.875610 11.479506 39 H 2.673873 14.626091 11.561808 11.056283 13.198205 40 H 2.675617 13.320549 11.359739 10.323203 11.138706 41 H 4.594959 10.902151 8.938083 7.912137 9.009920 42 H 10.879802 4.589836 3.830850 4.538331 6.140699 43 H 10.673409 5.132858 2.757833 4.520978 7.245365 36 37 38 39 40 36 H 0.000000 37 H 5.536543 0.000000 38 H 6.610175 2.214327 0.000000 39 H 8.328865 4.661464 2.450465 0.000000 40 H 6.550751 6.335737 4.962029 4.307555 0.000000 41 H 4.118713 4.806713 4.304431 4.960357 2.477848 42 H 2.674338 7.055750 8.462854 10.374509 8.879904 43 H 3.312453 6.014286 7.645679 9.756686 9.027397 41 42 43 41 H 0.000000 42 H 6.516945 0.000000 43 H 6.661048 1.782103 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149171 0.0583585 0.0551926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6052592244 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-94502.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3406 2702. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2363 1530. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.35300400D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 1.87D+03 2.07D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 3.34D+02 4.23D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.58D+00 1.85D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.94D-02 1.48D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 5.33D-05 8.33D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 9.02D-08 2.22D-05. 54 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.21D-10 7.61D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.41D-13 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 829 with 132 vectors. Isotropic polarizability for W= 0.000000 646.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04400 -24.75485 -24.75055 -19.23566 -14.46924 Alpha occ. eigenvalues -- -14.41058 -14.40037 -14.38412 -14.36878 -10.32643 Alpha occ. eigenvalues -- -10.31566 -10.29723 -10.29613 -10.29411 -10.28922 Alpha occ. eigenvalues -- -10.28278 -10.28115 -10.27575 -10.27319 -10.26927 Alpha occ. eigenvalues -- -10.26126 -10.26055 -10.25165 -10.24900 -10.24824 Alpha occ. eigenvalues -- -10.24503 -10.24048 -10.22796 -10.21899 -10.19249 Alpha occ. eigenvalues -- -8.05916 -6.00534 -6.00161 -5.99985 -1.24132 Alpha occ. eigenvalues -- -1.23054 -1.11232 -1.09484 -1.02605 -0.93915 Alpha occ. eigenvalues -- -0.93428 -0.90834 -0.88831 -0.87094 -0.86050 Alpha occ. eigenvalues -- -0.85673 -0.82656 -0.79340 -0.79221 -0.76482 Alpha occ. eigenvalues -- -0.75475 -0.73798 -0.68909 -0.67818 -0.65151 Alpha occ. eigenvalues -- -0.64886 -0.63259 -0.62375 -0.61929 -0.60955 Alpha occ. eigenvalues -- -0.59557 -0.58252 -0.56523 -0.56152 -0.54585 Alpha occ. eigenvalues -- -0.53794 -0.52942 -0.51701 -0.50838 -0.50691 Alpha occ. eigenvalues -- -0.49226 -0.48321 -0.47603 -0.47209 -0.46879 Alpha occ. eigenvalues -- -0.46763 -0.45538 -0.45426 -0.44828 -0.44430 Alpha occ. eigenvalues -- -0.43758 -0.43450 -0.42958 -0.42491 -0.42296 Alpha occ. eigenvalues -- -0.41860 -0.40022 -0.39648 -0.38482 -0.38358 Alpha occ. eigenvalues -- -0.38210 -0.37695 -0.36849 -0.35738 -0.35272 Alpha occ. eigenvalues -- -0.34670 -0.33580 -0.33386 -0.32566 -0.32106 Alpha occ. eigenvalues -- -0.30610 -0.29615 -0.28908 -0.28107 -0.26891 Alpha occ. eigenvalues -- -0.26343 -0.24154 -0.19338 Alpha virt. eigenvalues -- -0.15808 -0.07729 -0.02780 -0.01811 -0.00110 Alpha virt. eigenvalues -- 0.00403 0.00778 0.01364 0.02671 0.03233 Alpha virt. eigenvalues -- 0.04998 0.06583 0.08655 0.09769 0.10298 Alpha virt. eigenvalues -- 0.10872 0.12007 0.12851 0.13864 0.14036 Alpha virt. eigenvalues -- 0.15077 0.15421 0.15728 0.16432 0.17004 Alpha virt. eigenvalues -- 0.17366 0.17609 0.17827 0.18389 0.19037 Alpha virt. eigenvalues -- 0.20019 0.20440 0.20837 0.21959 0.22226 Alpha virt. eigenvalues -- 0.23007 0.23958 0.24784 0.25584 0.26582 Alpha virt. eigenvalues -- 0.27202 0.28619 0.29296 0.30098 0.30499 Alpha virt. eigenvalues -- 0.32199 0.32612 0.34286 0.34750 0.35380 Alpha virt. eigenvalues -- 0.36185 0.37400 0.38334 0.39870 0.40051 Alpha virt. eigenvalues -- 0.41140 0.43064 0.44444 0.45364 0.46955 Alpha virt. eigenvalues -- 0.47679 0.48408 0.48985 0.49704 0.49988 Alpha virt. eigenvalues -- 0.50508 0.51546 0.52227 0.53273 0.53652 Alpha virt. eigenvalues -- 0.53837 0.54082 0.54705 0.54884 0.55531 Alpha virt. eigenvalues -- 0.56141 0.56442 0.57355 0.57796 0.57951 Alpha virt. eigenvalues -- 0.58697 0.59000 0.59402 0.59583 0.60036 Alpha virt. eigenvalues -- 0.60508 0.61431 0.61802 0.62225 0.62512 Alpha virt. eigenvalues -- 0.63906 0.64236 0.64913 0.65377 0.65645 Alpha virt. eigenvalues -- 0.66196 0.66587 0.66798 0.67199 0.68125 Alpha virt. eigenvalues -- 0.69898 0.70430 0.70584 0.71291 0.72080 Alpha virt. eigenvalues -- 0.72320 0.72928 0.73835 0.74594 0.75671 Alpha virt. eigenvalues -- 0.76027 0.77094 0.77441 0.77619 0.78431 Alpha virt. eigenvalues -- 0.78891 0.79198 0.79649 0.80157 0.80494 Alpha virt. eigenvalues -- 0.81882 0.82363 0.83124 0.83378 0.83571 Alpha virt. eigenvalues -- 0.84000 0.84698 0.85847 0.86187 0.86548 Alpha virt. eigenvalues -- 0.86904 0.87682 0.88010 0.88531 0.88967 Alpha virt. eigenvalues -- 0.89956 0.90182 0.90559 0.91627 0.92417 Alpha virt. eigenvalues -- 0.92818 0.93915 0.94476 0.94977 0.96513 Alpha virt. eigenvalues -- 0.97307 0.98056 0.98906 0.99490 1.00734 Alpha virt. eigenvalues -- 1.01641 1.02647 1.04124 1.05498 1.06302 Alpha virt. eigenvalues -- 1.07793 1.09751 1.11147 1.11467 1.12772 Alpha virt. eigenvalues -- 1.13121 1.15075 1.16105 1.16525 1.18134 Alpha virt. eigenvalues -- 1.19308 1.20099 1.21558 1.22574 1.22643 Alpha virt. eigenvalues -- 1.23895 1.23954 1.24997 1.25536 1.27580 Alpha virt. eigenvalues -- 1.27803 1.29544 1.30053 1.30548 1.31103 Alpha virt. eigenvalues -- 1.31470 1.32882 1.34350 1.35105 1.35494 Alpha virt. eigenvalues -- 1.36403 1.36500 1.37125 1.37485 1.38125 Alpha virt. eigenvalues -- 1.39091 1.39889 1.40983 1.41802 1.42296 Alpha virt. eigenvalues -- 1.43676 1.44356 1.45498 1.46208 1.46939 Alpha virt. eigenvalues -- 1.47465 1.48650 1.49406 1.49827 1.50217 Alpha virt. eigenvalues -- 1.51398 1.51523 1.53104 1.53779 1.54865 Alpha virt. eigenvalues -- 1.57428 1.58286 1.61458 1.62688 1.64096 Alpha virt. eigenvalues -- 1.65984 1.66765 1.68506 1.70199 1.71654 Alpha virt. eigenvalues -- 1.72762 1.74372 1.75443 1.76157 1.76841 Alpha virt. eigenvalues -- 1.77680 1.78185 1.78981 1.79802 1.80649 Alpha virt. eigenvalues -- 1.81350 1.81790 1.82809 1.83175 1.84343 Alpha virt. eigenvalues -- 1.85122 1.86865 1.87614 1.88151 1.88617 Alpha virt. eigenvalues -- 1.89273 1.91085 1.91313 1.91768 1.92048 Alpha virt. eigenvalues -- 1.92843 1.92881 1.94628 1.95005 1.95792 Alpha virt. eigenvalues -- 1.95912 1.96535 1.96910 1.98005 1.99297 Alpha virt. eigenvalues -- 2.00126 2.00926 2.02385 2.02636 2.03213 Alpha virt. eigenvalues -- 2.04703 2.05198 2.05811 2.06483 2.07001 Alpha virt. eigenvalues -- 2.08322 2.09462 2.09961 2.10620 2.11426 Alpha virt. eigenvalues -- 2.12420 2.12783 2.14406 2.15586 2.16815 Alpha virt. eigenvalues -- 2.18613 2.19938 2.21919 2.22717 2.24308 Alpha virt. eigenvalues -- 2.24556 2.25501 2.26506 2.27551 2.28004 Alpha virt. eigenvalues -- 2.28005 2.29357 2.30266 2.30451 2.31262 Alpha virt. eigenvalues -- 2.31863 2.32613 2.34114 2.35165 2.36784 Alpha virt. eigenvalues -- 2.37339 2.38617 2.39232 2.39518 2.40256 Alpha virt. eigenvalues -- 2.42228 2.42870 2.43411 2.43963 2.44897 Alpha virt. eigenvalues -- 2.47010 2.47310 2.48107 2.49056 2.49389 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4.04602 Alpha virt. eigenvalues -- 4.05989 4.08957 4.11973 4.13254 4.15306 Alpha virt. eigenvalues -- 4.15603 4.17663 4.18909 4.22890 4.23339 Alpha virt. eigenvalues -- 4.29100 4.32438 4.34580 4.38570 4.42103 Alpha virt. eigenvalues -- 4.42870 4.43468 4.47425 4.53859 4.62849 Alpha virt. eigenvalues -- 4.65035 4.71411 4.78807 4.90833 5.20493 Alpha virt. eigenvalues -- 5.48175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.182020 -0.000000 -0.000003 0.023035 -0.000988 0.000000 2 F -0.000000 9.112998 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.156474 0.000010 0.000001 0.000000 4 O 0.023035 0.000000 0.000010 8.204115 0.289993 -0.000059 5 H -0.000988 0.000000 0.000001 0.289993 0.371904 0.000004 6 N 0.000000 0.000000 0.000000 -0.000059 0.000004 6.777525 7 N 0.000000 0.000000 -0.000056 0.000108 0.000001 -0.068812 8 N -0.000029 -0.000000 -0.000364 -0.002501 -0.000185 -0.075507 9 N -0.074349 -0.000000 -0.000006 0.000235 0.000005 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000006 0.000008 0.000001 0.449051 12 C 0.000002 -0.000000 -0.000009 0.004135 -0.000326 0.503613 13 C -0.000053 0.000000 -0.003592 -0.067597 0.008126 0.005678 14 C -0.002044 -0.000020 -0.002008 0.199070 -0.024648 -0.000043 15 C 0.000879 0.004397 -0.062908 -0.035749 -0.006019 -0.000087 16 C -0.000036 -0.042181 0.002021 -0.003656 0.004655 -0.000194 17 C -0.000009 0.272086 0.000159 0.000880 0.000014 -0.000009 18 C 0.000001 -0.042794 0.001840 -0.000007 -0.000030 0.000000 19 C -0.000002 0.004069 -0.038973 -0.000078 0.000006 0.000001 20 C -0.000067 0.000027 0.237040 0.002488 0.000374 0.000009 21 C -0.073093 0.000000 -0.003014 -0.056186 -0.003686 -0.000000 22 C 0.265289 0.000000 0.000862 -0.007670 0.001163 0.000000 23 C 0.317616 0.000000 0.000000 0.000629 -0.000142 0.000000 24 C -0.070076 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001876 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000127 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000128 -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 -0.040835 33 H 0.000037 -0.000000 0.000000 0.004325 -0.000159 -0.029463 34 H -0.000060 -0.000946 -0.000016 0.007067 0.001083 0.000002 35 H -0.000000 0.000320 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004153 -0.000000 0.019395 0.002645 -0.000027 -0.000000 37 H -0.027176 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000080 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013684 0.002872 -0.000191 -0.000177 43 H 0.001015 -0.000000 0.000154 -0.001371 -0.000272 0.000118 7 8 9 10 11 12 1 S 0.000000 -0.000029 -0.074349 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000056 -0.000364 -0.000006 0.000000 0.000006 -0.000009 4 O 0.000108 -0.002501 0.000235 0.000000 0.000008 0.004135 5 H 0.000001 -0.000185 0.000005 0.000000 0.000001 -0.000326 6 N -0.068812 -0.075507 -0.000000 0.000000 0.449051 0.503613 7 N 6.799725 0.282177 -0.000000 0.000000 0.467359 -0.104055 8 N 0.282177 6.742066 0.000000 0.000000 -0.114792 0.376878 9 N -0.000000 0.000000 6.937979 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.742441 0.000000 0.000000 11 C 0.467359 -0.114792 0.000000 0.000000 4.717530 -0.124652 12 C -0.104055 0.376878 -0.000000 0.000000 -0.124652 4.701532 13 C -0.051538 0.233466 -0.000029 -0.000000 0.008903 -0.041953 14 C -0.001316 -0.044398 0.002696 -0.000000 -0.000078 -0.001816 15 C 0.000818 -0.005911 -0.000091 -0.000000 0.000344 0.000397 16 C -0.000614 0.003783 -0.000001 0.000000 0.000165 0.001669 17 C 0.000026 -0.000120 -0.000000 0.000000 0.000073 0.000017 18 C -0.000038 0.000030 0.000000 0.000000 -0.000003 0.000001 19 C -0.000031 -0.000191 -0.000001 0.000000 -0.000010 -0.000010 20 C 0.003509 -0.001982 -0.000020 0.000000 0.000066 -0.000028 21 C -0.000110 0.004731 -0.045991 0.000000 0.000001 0.000277 22 C -0.000001 -0.000002 0.368328 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109514 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.465078 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.063778 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005041 -0.000094 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000100 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.099636 0.000000 0.000000 29 C -0.000000 0.000000 0.000617 -0.000067 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010072 -0.000092 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.889695 0.000000 0.000000 32 H -0.047375 0.005286 -0.000000 0.000000 0.404012 0.005955 33 H 0.003021 -0.040516 -0.000000 0.000000 0.005406 0.391169 34 H -0.000034 0.000126 0.000000 0.000000 -0.000004 0.000535 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000007 0.000030 0.000727 0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003618 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000022 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000522 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000513 -0.000000 0.000000 41 H -0.000000 0.000000 0.015040 -0.000000 0.000000 -0.000000 42 H 0.004451 -0.028803 0.000002 0.000000 -0.000045 0.003820 43 H 0.002467 -0.036000 -0.000026 0.000000 -0.000208 -0.001050 13 14 15 16 17 18 1 S -0.000053 -0.002044 0.000879 -0.000036 -0.000009 0.000001 2 F 0.000000 -0.000020 0.004397 -0.042181 0.272086 -0.042794 3 F -0.003592 -0.002008 -0.062908 0.002021 0.000159 0.001840 4 O -0.067597 0.199070 -0.035749 -0.003656 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-0.057935 21 C -0.078496 0.363797 -0.070166 0.001717 0.000099 -0.000142 22 C -0.001549 -0.027714 0.001684 0.000192 -0.000005 -0.000003 23 C -0.000001 0.000049 0.000008 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000165 0.000004 0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H -0.000130 0.000003 0.000003 0.000004 0.000001 0.000000 33 H 0.001859 -0.000264 0.000104 0.000044 -0.000000 0.000000 34 H -0.000686 -0.009272 -0.043141 0.359600 -0.016607 0.006118 35 H 0.000000 0.000014 0.000595 0.005369 -0.046371 0.365838 36 H -0.001357 -0.023133 -0.009195 -0.000194 0.000007 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0.337923 26 C -0.000000 0.000000 0.000004 -0.000071 -0.016001 -0.044415 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000120 0.006296 28 C 0.000000 0.000000 0.000000 0.000001 -0.000003 0.000612 29 C -0.000000 -0.000000 -0.000000 -0.000014 -0.000207 0.006768 30 C -0.000000 -0.000000 -0.000018 -0.000058 0.011043 -0.041977 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000002 32 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000005 0.000038 -0.000000 0.000000 0.000000 34 H -0.000125 0.003314 0.000547 -0.000014 -0.000000 -0.000000 35 H -0.031297 0.002916 0.000002 -0.000000 0.000000 0.000000 36 H 0.000160 -0.000359 0.346967 -0.025956 0.000053 0.000434 37 H 0.000000 0.000000 -0.000078 0.002589 0.361389 -0.006462 38 H -0.000000 0.000000 0.000000 -0.000001 0.004182 -0.010045 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 -0.000157 41 H -0.000000 -0.000000 -0.000032 -0.000276 0.000539 -0.011200 42 H 0.000104 0.001101 -0.000879 0.000178 0.000000 0.000000 43 H 0.000000 0.000025 -0.002752 0.001096 -0.000003 -0.000002 25 26 27 28 29 30 1 S 0.001876 0.000127 -0.000000 -0.000001 0.000013 0.000128 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 -0.063778 0.005041 -0.000124 -0.000003 0.000617 -0.010072 10 N 0.000013 -0.000094 -0.000100 -0.099636 -0.000067 -0.000092 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 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4.968527 31 C 0.001111 0.005059 -0.040818 0.246517 -0.041249 0.004721 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 -0.000012 0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004527 0.002205 0.000075 0.000001 0.000001 -0.000154 38 H -0.034626 0.374381 -0.029044 0.003277 0.000497 0.004078 39 H 0.002573 -0.026739 0.380367 -0.038286 0.003645 0.000528 40 H 0.002744 0.000450 0.003738 -0.039117 0.380921 -0.027027 41 H -0.038672 0.004208 0.000431 0.003416 -0.031998 0.378194 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 0.000037 -0.000060 -0.000000 0.004153 2 F 0.000000 -0.000000 -0.000000 -0.000946 0.000320 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000011 0.019395 4 O 0.000000 0.000000 0.004325 0.007067 -0.000000 0.002645 5 H 0.000000 0.000000 -0.000159 0.001083 -0.000000 -0.000027 6 N 0.000000 -0.040835 -0.029463 0.000002 0.000000 -0.000000 7 N 0.000000 -0.047375 0.003021 -0.000034 -0.000000 -0.000007 8 N 0.000000 0.005286 -0.040516 0.000126 -0.000000 0.000030 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000727 10 N 0.889695 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404012 0.005406 -0.000004 0.000000 -0.000000 12 C 0.000000 0.005955 0.391169 0.000535 -0.000000 -0.000005 13 C 0.000000 -0.000130 0.001859 -0.000686 0.000000 -0.001357 14 C 0.000000 0.000003 -0.000264 -0.009272 0.000014 -0.023133 15 C -0.000000 0.000003 0.000104 -0.043141 0.000595 -0.009195 16 C 0.000000 0.000004 0.000044 0.359600 0.005369 -0.000194 17 C -0.000000 0.000001 -0.000000 -0.016607 -0.046371 0.000007 18 C -0.000000 0.000000 0.000000 0.006118 0.365838 -0.000014 19 C -0.000000 0.000000 0.000000 -0.000125 -0.031297 0.000160 20 C 0.000000 0.000000 -0.000005 0.003314 0.002916 -0.000359 21 C -0.000000 -0.000000 0.000038 0.000547 0.000002 0.346967 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.025956 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C -0.000002 0.000000 0.000000 -0.000000 0.000000 0.000434 25 C 0.001111 -0.000000 -0.000000 -0.000000 0.000000 -0.000012 26 C 0.005059 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040818 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246517 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041249 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004721 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.657088 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.506297 -0.000103 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000103 0.470457 0.000047 0.000000 -0.000001 34 H -0.000000 0.000000 0.000047 0.533556 -0.000147 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000147 0.559563 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.466696 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000195 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005184 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005318 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000072 42 H 0.000000 -0.000019 -0.000084 0.000001 -0.000000 0.000363 43 H -0.000000 0.000005 0.001033 -0.000007 -0.000000 0.000123 37 38 39 40 41 42 1 S -0.027176 0.000013 -0.000000 -0.000000 0.000080 -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 0.013684 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002872 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000191 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004451 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028803 9 N 0.003618 0.000022 0.000001 -0.000003 0.015040 0.000002 10 N 0.000000 -0.000000 0.000522 0.000513 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000045 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.003820 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372780 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028878 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006372 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000036 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 18 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000104 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001101 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000032 -0.000879 22 C 0.002589 -0.000001 -0.000000 0.000000 -0.000276 0.000178 23 C 0.361389 0.004182 0.000005 0.000001 0.000539 0.000000 24 C -0.006462 -0.010045 -0.000166 -0.000157 -0.011200 0.000000 25 C -0.004527 -0.034626 0.002573 0.002744 -0.038672 0.000000 26 C 0.002205 0.374381 -0.026739 0.000450 0.004208 0.000000 27 C 0.000075 -0.029044 0.380367 0.003738 0.000431 -0.000000 28 C 0.000001 0.003277 -0.038286 -0.039117 0.003416 0.000000 29 C 0.000001 0.000497 0.003645 0.380921 -0.031998 -0.000000 30 C -0.000154 0.004078 0.000528 -0.027027 0.378194 -0.000000 31 C 0.000000 -0.000195 -0.005184 -0.005318 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000084 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000072 0.000363 37 H 0.428595 0.002424 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002424 0.519403 -0.004045 0.000014 -0.000122 0.000000 39 H -0.000002 -0.004045 0.505383 -0.000122 0.000014 0.000000 40 H 0.000000 0.000014 -0.000122 0.507056 -0.004000 0.000000 41 H -0.000007 -0.000122 0.000014 -0.004000 0.508089 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486152 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017077 43 1 S 0.001015 2 F -0.000000 3 F 0.000154 4 O -0.001371 5 H -0.000272 6 N 0.000118 7 N 0.002467 8 N -0.036000 9 N -0.000026 10 N 0.000000 11 C -0.000208 12 C -0.001050 13 C 0.387159 14 C -0.039349 15 C 0.005641 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000025 21 C -0.002752 22 C 0.001096 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001033 34 H -0.000007 35 H -0.000000 36 H 0.000123 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017077 43 H 0.498512 Mulliken charges: 1 1 S 0.451729 2 F -0.307956 3 F -0.320686 4 O -0.566764 5 H 0.359344 6 N -0.520815 7 N -0.289675 8 N -0.297271 9 N -0.495380 10 N -0.533195 11 C 0.186866 12 C 0.283907 13 C -0.073149 14 C 0.147635 15 C -0.004955 16 C -0.240915 17 C 0.347954 18 C -0.243444 19 C -0.211466 20 C 0.286199 21 C -0.062108 22 C 0.048406 23 C -0.342610 24 C 0.292145 25 C 0.055006 26 C -0.151111 27 C -0.114137 28 C 0.045638 29 C -0.108092 30 C -0.133840 31 C 0.288751 32 H 0.166895 33 H 0.193056 34 H 0.159085 35 H 0.143209 36 H 0.218461 37 H 0.237508 38 H 0.169784 39 H 0.181506 40 H 0.180307 41 H 0.176402 42 H 0.197005 43 H 0.200770 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.451729 2 F -0.307956 3 F -0.320686 4 O -0.207420 6 N -0.520815 7 N -0.289675 8 N -0.297271 9 N -0.495380 10 N -0.533195 11 C 0.353761 12 C 0.476963 13 C 0.324627 14 C 0.147635 15 C -0.004955 16 C -0.081829 17 C 0.347954 18 C -0.100236 19 C -0.211466 20 C 0.286199 21 C 0.156353 22 C 0.048406 23 C -0.105102 24 C 0.292145 25 C 0.055006 26 C 0.018673 27 C 0.067369 28 C 0.045638 29 C 0.072215 30 C 0.042562 31 C 0.288751 APT charges: 1 1 S 0.554545 2 F -0.829252 3 F -0.361208 4 O -0.546538 5 H 0.250938 6 N -0.644385 7 N -0.318920 8 N -0.397093 9 N 0.150537 10 N -0.625543 11 C 0.294280 12 C 0.439272 13 C 0.590674 14 C -0.022773 15 C 0.448338 16 C -0.288753 17 C 0.798420 18 C 0.709315 19 C -1.055467 20 C 0.097710 21 C 0.758721 22 C -0.208731 23 C -0.730050 24 C -0.220794 25 C 0.186474 26 C -0.181910 27 C 0.056379 28 C -0.106156 29 C -0.009816 30 C -0.222552 31 C 0.528438 32 H 0.075784 33 H 0.126571 34 H 0.121908 35 H -0.097726 36 H 0.085802 37 H 0.189750 38 H 0.098715 39 H 0.061489 40 H 0.065770 41 H 0.115215 42 H 0.068888 43 H -0.006266 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.554545 2 F -0.829252 3 F -0.361208 4 O -0.295600 6 N -0.644385 7 N -0.318920 8 N -0.397093 9 N 0.150537 10 N -0.625543 11 C 0.370063 12 C 0.565843 13 C 0.653296 14 C -0.022773 15 C 0.448338 16 C -0.166845 17 C 0.798420 18 C 0.611588 19 C -1.055467 20 C 0.097710 21 C 0.844523 22 C -0.208731 23 C -0.540300 24 C -0.220794 25 C 0.186474 26 C -0.083195 27 C 0.117868 28 C -0.106156 29 C 0.055955 30 C -0.107337 31 C 0.528438 Electronic spatial extent (au): = 101909.8244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6239 Y= -10.9610 Z= 8.5519 Tot= 13.9164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3048 YY= -341.3709 ZZ= -155.3053 XY= -8.7944 XZ= 43.6740 YZ= -27.7627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.0222 YY= -115.0439 ZZ= 71.0217 XY= -8.7944 XZ= 43.6740 YZ= -27.7627 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1152.2690 YYY= -5973.8208 ZZZ= -4894.7205 XYY= -553.5520 XXY= -1396.8873 XXZ= -1138.1956 XZZ= 120.4851 YZZ= -2158.9143 YYZ= -2023.2907 XYZ= 223.1079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7836.3805 YYYY= -84708.7978 ZZZZ= -107805.4108 XXXY= -8338.0722 XXXZ= -5399.5036 YYYX= -10602.5717 YYYZ= -38180.9300 ZZZX= -464.5265 ZZZY= -50101.2584 XXYY= -12419.5358 XXZZ= -12286.9824 YYZZ= -34735.0737 XXYZ= -8938.5911 YYXZ= -830.4933 ZZXY= 338.3278 N-N= 2.801605259224D+03 E-N=-9.707810861276D+03 KE= 1.741004598018D+03 Exact polarizability: 228.879 -69.041 538.150 25.586-308.1611172.531 Approx polarizability: 315.093-216.6231239.218 236.439********2145.765 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.9591 -2.4237 -0.0017 -0.0015 -0.0015 6.1062 Low frequencies --- 12.3434 16.7386 28.8701 Diagonal vibrational polarizability: 371.8902983 242.3137348 430.6664323 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 10.8658 16.5166 28.8127 Red. masses -- 5.1613 5.8176 8.2810 Frc consts -- 0.0004 0.0009 0.0041 IR Inten -- 0.8856 0.3462 3.6399 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.01 -0.01 -0.04 0.00 -0.00 -0.16 -0.07 -0.01 2 9 0.09 0.01 -0.13 0.11 -0.06 -0.15 -0.01 -0.05 0.07 3 9 -0.05 0.01 0.00 -0.12 0.02 0.01 0.06 -0.08 0.02 4 8 -0.07 0.01 -0.00 -0.04 0.01 0.00 0.06 -0.08 -0.00 5 1 -0.07 0.02 -0.02 -0.04 -0.00 -0.01 0.06 -0.09 -0.04 6 7 0.03 -0.03 0.07 0.06 0.04 0.07 0.00 0.25 -0.14 7 7 0.02 -0.02 0.05 0.01 0.04 0.06 0.10 0.16 0.10 8 7 -0.01 -0.01 0.05 -0.01 0.03 0.05 0.04 0.06 -0.01 9 7 -0.05 0.01 0.00 -0.07 -0.00 0.00 -0.03 -0.05 -0.01 10 7 0.11 -0.04 0.06 0.16 0.00 0.06 0.18 0.14 -0.01 11 6 0.05 -0.03 0.06 0.05 0.04 0.07 0.07 0.27 0.02 12 6 -0.00 -0.02 0.06 0.02 0.04 0.06 -0.02 0.12 -0.15 13 6 -0.05 -0.00 0.04 -0.05 0.03 0.04 0.05 -0.06 0.02 14 6 -0.06 0.01 -0.00 -0.06 0.01 0.00 0.05 -0.08 0.01 15 6 -0.02 0.01 -0.03 -0.04 -0.01 -0.03 0.04 -0.07 0.03 16 6 0.02 0.01 -0.07 0.03 -0.02 -0.07 0.02 -0.07 0.04 17 6 0.05 0.01 -0.10 0.05 -0.04 -0.11 0.01 -0.06 0.05 18 6 0.06 0.01 -0.10 0.02 -0.04 -0.11 0.01 -0.06 0.07 19 6 0.02 0.01 -0.07 -0.04 -0.02 -0.07 0.03 -0.07 0.05 20 6 -0.02 0.01 -0.03 -0.06 -0.01 -0.03 0.04 -0.07 0.03 21 6 -0.08 0.02 -0.01 -0.09 0.01 -0.00 0.03 -0.09 0.01 22 6 -0.07 0.01 -0.01 -0.07 0.00 -0.00 -0.04 -0.08 -0.01 23 6 -0.04 0.01 -0.00 -0.02 -0.01 0.00 -0.19 -0.05 -0.02 24 6 -0.03 0.01 0.00 -0.04 -0.01 0.00 -0.11 -0.04 -0.02 25 6 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.08 -0.01 -0.02 26 6 0.22 0.01 0.06 -0.19 -0.02 -0.03 -0.02 0.02 0.01 27 6 0.25 0.00 0.07 -0.14 -0.02 -0.02 0.04 0.06 0.02 28 6 0.06 -0.02 0.04 0.07 -0.00 0.04 0.04 0.06 -0.02 29 6 -0.16 -0.03 -0.01 0.24 0.01 0.08 -0.03 0.03 -0.06 30 6 -0.19 -0.02 -0.02 0.19 0.01 0.07 -0.08 -0.00 -0.06 31 6 0.09 -0.03 0.05 0.12 -0.00 0.05 0.11 0.10 -0.01 32 1 0.08 -0.04 0.07 0.08 0.04 0.08 0.11 0.37 0.07 33 1 -0.03 -0.01 0.07 0.01 0.03 0.06 -0.07 0.06 -0.26 34 1 0.02 0.01 -0.07 0.05 -0.03 -0.07 0.01 -0.07 0.03 35 1 0.09 0.01 -0.14 0.05 -0.06 -0.15 -0.01 -0.05 0.09 36 1 -0.09 0.02 -0.01 -0.12 0.01 -0.01 0.08 -0.09 0.02 37 1 -0.04 0.01 -0.00 0.02 -0.01 0.00 -0.28 -0.04 -0.02 38 1 0.39 0.03 0.09 -0.37 -0.04 -0.07 -0.01 0.02 0.04 39 1 0.42 0.01 0.11 -0.28 -0.04 -0.05 0.09 0.08 0.05 40 1 -0.31 -0.04 -0.03 0.40 0.03 0.12 -0.03 0.04 -0.08 41 1 -0.36 -0.02 -0.05 0.32 0.02 0.10 -0.13 -0.03 -0.09 42 1 -0.05 -0.00 0.04 -0.07 0.04 0.05 0.05 -0.08 0.11 43 1 -0.07 0.00 0.06 -0.07 0.04 0.06 0.04 -0.13 -0.03 4 5 6 A A A Frequencies -- 31.2344 44.0456 44.7145 Red. masses -- 8.4944 8.2464 7.7195 Frc consts -- 0.0049 0.0094 0.0091 IR Inten -- 0.8907 2.4780 2.5735 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.03 -0.08 0.13 -0.10 0.03 -0.04 -0.06 -0.01 2 9 -0.18 -0.01 0.16 -0.12 0.16 -0.03 0.19 0.05 -0.11 3 9 0.01 0.04 -0.07 -0.05 -0.04 0.07 -0.13 0.04 0.21 4 8 0.07 0.04 -0.03 -0.12 -0.05 -0.08 0.07 -0.00 -0.03 5 1 0.08 0.02 -0.08 -0.12 -0.04 -0.01 0.07 -0.01 -0.05 6 7 0.30 -0.11 0.15 0.17 0.03 0.06 0.03 -0.05 0.01 7 7 0.02 -0.06 -0.05 0.10 0.01 0.10 -0.23 -0.03 -0.12 8 7 0.10 0.01 0.03 -0.01 -0.02 0.05 0.01 0.01 -0.03 9 7 -0.04 0.02 -0.05 -0.06 -0.10 -0.03 0.04 -0.06 0.00 10 7 0.16 -0.05 0.02 -0.03 0.20 -0.13 0.05 0.15 -0.07 11 6 0.15 -0.13 0.03 0.21 0.04 0.10 -0.21 -0.07 -0.09 12 6 0.27 -0.02 0.15 0.04 -0.01 0.03 0.16 -0.00 0.05 13 6 0.04 0.08 -0.00 -0.09 -0.06 0.04 0.04 0.04 -0.03 14 6 0.04 0.04 -0.03 -0.11 -0.05 -0.04 0.05 -0.00 0.01 15 6 -0.00 0.02 -0.01 -0.07 -0.00 -0.03 0.02 0.02 0.05 16 6 -0.05 0.01 0.05 -0.09 0.05 -0.05 0.11 0.02 -0.04 17 6 -0.13 -0.00 0.10 -0.09 0.11 -0.01 0.09 0.04 -0.01 18 6 -0.15 -0.00 0.10 -0.07 0.11 0.05 -0.04 0.04 0.11 19 6 -0.10 0.01 0.04 -0.05 0.06 0.07 -0.12 0.04 0.20 20 6 -0.03 0.02 -0.02 -0.06 0.00 0.04 -0.08 0.03 0.15 21 6 0.01 0.04 -0.03 -0.13 -0.08 -0.03 0.06 -0.05 0.02 22 6 -0.04 0.03 -0.05 -0.04 -0.10 -0.02 0.03 -0.06 0.00 23 6 -0.13 0.02 -0.09 0.19 -0.09 0.05 -0.07 -0.06 -0.02 24 6 -0.08 0.02 -0.06 0.06 -0.09 0.01 -0.02 -0.06 -0.01 25 6 -0.06 0.00 -0.05 0.05 -0.05 -0.01 -0.02 -0.03 -0.02 26 6 -0.04 -0.01 -0.06 0.04 -0.01 0.03 -0.00 -0.00 0.01 27 6 0.01 -0.02 -0.04 0.02 0.05 0.00 0.01 0.04 -0.00 28 6 0.04 -0.02 -0.02 0.01 0.06 -0.06 0.01 0.04 -0.04 29 6 0.01 -0.01 -0.01 0.02 0.01 -0.10 -0.01 0.01 -0.07 30 6 -0.04 0.00 -0.03 0.04 -0.05 -0.07 -0.02 -0.03 -0.06 31 6 0.10 -0.04 0.00 -0.01 0.13 -0.09 0.03 0.09 -0.05 32 1 0.13 -0.19 -0.01 0.31 0.07 0.14 -0.38 -0.11 -0.14 33 1 0.36 0.02 0.23 -0.03 -0.02 -0.01 0.37 0.02 0.12 34 1 -0.05 0.01 0.05 -0.11 0.05 -0.09 0.21 0.02 -0.12 35 1 -0.21 -0.01 0.16 -0.07 0.15 0.08 -0.06 0.03 0.14 36 1 0.04 0.04 -0.02 -0.20 -0.08 -0.03 0.08 -0.05 0.06 37 1 -0.18 0.01 -0.11 0.31 -0.09 0.09 -0.12 -0.06 -0.03 38 1 -0.06 -0.01 -0.08 0.03 -0.02 0.07 0.00 -0.01 0.04 39 1 0.03 -0.03 -0.05 0.01 0.08 0.03 0.02 0.06 0.02 40 1 0.03 -0.01 0.01 0.02 0.02 -0.15 -0.02 0.01 -0.10 41 1 -0.05 0.01 -0.03 0.05 -0.08 -0.10 -0.04 -0.05 -0.08 42 1 -0.01 0.10 -0.06 -0.09 -0.06 0.08 -0.00 0.06 -0.06 43 1 0.04 0.15 0.05 -0.13 -0.08 0.05 0.08 0.08 -0.03 7 8 9 A A A Frequencies -- 59.0680 63.2254 85.9080 Red. masses -- 8.2138 7.1307 8.1030 Frc consts -- 0.0169 0.0168 0.0352 IR Inten -- 0.2608 0.6494 0.4685 Atom AN X Y Z X Y Z X Y Z 1 16 0.19 -0.01 0.05 0.12 0.03 0.00 -0.05 -0.04 -0.09 2 9 -0.05 0.03 0.05 0.07 -0.03 -0.01 -0.03 -0.08 0.11 3 9 0.12 -0.03 -0.06 -0.08 0.06 0.07 -0.02 0.10 -0.04 4 8 0.02 -0.00 0.01 0.05 0.04 0.01 0.08 0.10 0.04 5 1 0.02 -0.02 0.07 0.05 0.03 0.02 0.10 0.06 -0.03 6 7 -0.02 0.03 0.03 -0.17 -0.10 -0.03 -0.20 -0.05 0.13 7 7 -0.21 0.02 -0.01 0.27 -0.05 -0.00 0.07 0.03 0.04 8 7 -0.00 0.02 0.03 0.01 -0.03 -0.02 0.02 0.09 0.09 9 7 -0.18 -0.03 -0.03 -0.06 0.01 -0.03 0.02 -0.09 0.04 10 7 0.28 0.05 0.06 0.22 0.00 0.04 -0.04 0.24 -0.17 11 6 -0.21 0.02 -0.02 0.15 -0.09 -0.00 -0.07 -0.06 0.06 12 6 0.10 0.03 0.05 -0.25 -0.05 -0.04 -0.15 0.04 0.14 13 6 0.00 0.01 0.03 0.04 0.04 -0.03 0.02 0.17 0.07 14 6 -0.00 0.00 0.02 0.05 0.04 0.00 0.02 0.11 0.05 15 6 0.01 0.00 0.00 0.03 0.02 0.02 0.01 0.07 0.03 16 6 -0.04 0.01 0.04 0.07 0.01 -0.01 -0.01 0.03 0.08 17 6 0.01 0.02 0.00 0.02 -0.01 0.03 0.01 -0.03 0.03 18 6 0.13 0.02 -0.08 -0.10 -0.01 0.10 0.07 -0.03 -0.10 19 6 0.17 0.01 -0.11 -0.14 0.02 0.12 0.08 0.01 -0.14 20 6 0.10 -0.00 -0.05 -0.06 0.03 0.07 0.03 0.06 -0.05 21 6 -0.06 -0.00 0.00 0.04 0.04 0.00 -0.01 0.05 0.05 22 6 -0.05 -0.02 -0.00 0.03 0.02 -0.01 -0.01 -0.03 0.00 23 6 0.12 -0.03 0.03 0.03 0.01 -0.02 -0.03 -0.12 -0.08 24 6 -0.10 -0.03 -0.01 -0.06 0.01 -0.04 0.01 -0.14 -0.00 25 6 -0.16 -0.03 -0.03 -0.12 -0.00 -0.05 0.04 -0.14 0.00 26 6 -0.15 -0.03 -0.02 -0.12 -0.01 -0.05 0.05 -0.10 0.03 27 6 -0.09 -0.01 -0.01 -0.08 -0.01 -0.04 0.05 -0.05 0.02 28 6 -0.05 -0.01 -0.01 -0.05 -0.01 -0.03 0.04 -0.04 -0.05 29 6 -0.12 -0.02 -0.03 -0.10 -0.01 -0.04 0.06 -0.08 -0.08 30 6 -0.18 -0.03 -0.04 -0.14 -0.01 -0.05 0.06 -0.13 -0.05 31 6 0.11 0.02 0.02 0.08 -0.00 0.01 0.01 0.08 -0.10 32 1 -0.35 0.02 -0.05 0.30 -0.12 0.02 -0.06 -0.12 0.03 33 1 0.27 0.03 0.09 -0.49 -0.04 -0.06 -0.22 0.08 0.19 34 1 -0.12 0.01 0.10 0.15 0.01 -0.05 -0.04 0.03 0.15 35 1 0.17 0.04 -0.11 -0.15 -0.03 0.15 0.11 -0.06 -0.16 36 1 -0.15 -0.00 -0.02 0.01 0.03 0.00 -0.03 0.04 0.11 37 1 0.24 -0.03 0.06 0.06 0.01 -0.02 -0.05 -0.14 -0.12 38 1 -0.17 -0.03 -0.02 -0.12 -0.01 -0.06 0.04 -0.11 0.07 39 1 -0.06 -0.00 0.00 -0.05 -0.01 -0.04 0.04 -0.01 0.05 40 1 -0.11 -0.02 -0.04 -0.09 -0.01 -0.03 0.06 -0.07 -0.12 41 1 -0.20 -0.04 -0.06 -0.16 -0.00 -0.05 0.06 -0.17 -0.08 42 1 0.00 0.01 0.05 0.04 0.05 -0.09 -0.03 0.19 0.00 43 1 -0.00 -0.00 0.02 0.06 0.08 -0.01 0.04 0.24 0.11 10 11 12 A A A Frequencies -- 104.4682 127.5283 138.9377 Red. masses -- 6.7490 7.7856 9.5575 Frc consts -- 0.0434 0.0746 0.1087 IR Inten -- 3.8179 1.3301 2.6875 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.01 0.07 -0.06 -0.03 -0.03 -0.02 2 9 -0.04 -0.01 0.02 0.07 -0.04 -0.07 -0.14 0.02 0.07 3 9 -0.12 0.04 0.09 0.10 0.04 -0.19 -0.18 -0.02 0.17 4 8 -0.02 0.02 0.00 -0.20 0.04 0.06 -0.04 -0.03 -0.02 5 1 -0.02 0.01 0.09 -0.22 0.14 0.05 -0.04 -0.01 -0.06 6 7 0.18 -0.02 -0.06 0.05 0.05 -0.02 -0.11 0.03 0.08 7 7 0.01 -0.00 -0.16 -0.07 -0.02 0.10 0.01 0.01 0.16 8 7 -0.11 0.02 -0.15 -0.01 -0.08 0.05 0.09 -0.01 0.15 9 7 0.17 -0.03 0.09 0.22 0.03 0.10 0.29 0.00 0.01 10 7 0.09 0.08 0.04 0.15 0.21 -0.04 0.17 -0.27 0.06 11 6 0.18 -0.03 -0.10 -0.03 0.06 0.06 -0.11 0.04 0.12 12 6 0.00 0.01 -0.09 0.06 -0.04 -0.02 0.01 -0.00 0.11 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.06 0.00 -0.04 0.12 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.03 -0.03 -0.02 15 6 -0.09 0.03 0.06 0.01 0.03 -0.03 0.02 -0.02 -0.05 16 6 -0.11 0.02 0.08 0.04 0.02 -0.04 0.01 -0.01 -0.05 17 6 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.02 18 6 0.14 0.00 -0.16 -0.15 -0.01 0.06 0.08 -0.00 -0.09 19 6 0.11 0.01 -0.14 -0.13 -0.00 0.04 0.06 -0.00 -0.07 20 6 -0.04 0.03 0.00 -0.00 0.03 -0.05 -0.02 -0.02 -0.00 21 6 0.11 -0.02 0.07 0.07 0.08 0.03 0.05 -0.03 -0.01 22 6 0.13 -0.02 0.08 0.13 0.08 0.05 0.17 -0.03 -0.00 23 6 -0.07 -0.03 0.03 0.03 0.00 -0.04 0.01 0.01 -0.02 24 6 0.04 -0.03 0.06 0.13 -0.01 0.04 0.16 0.03 -0.01 25 6 -0.03 -0.03 0.05 0.04 -0.07 0.03 0.08 0.07 -0.07 26 6 -0.06 -0.03 0.05 -0.03 -0.08 0.02 -0.00 0.08 -0.08 27 6 -0.08 -0.02 0.04 -0.11 -0.09 0.00 -0.10 0.09 -0.12 28 6 -0.08 -0.01 0.03 -0.12 -0.09 -0.00 -0.11 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.12 -0.09 0.00 -0.09 0.09 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.08 0.02 0.01 0.07 -0.12 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.30 -0.05 -0.09 -0.06 0.13 0.09 -0.20 0.06 0.11 33 1 -0.05 0.03 -0.08 0.11 -0.08 -0.08 0.05 -0.01 0.09 34 1 -0.17 0.02 0.15 0.10 0.02 -0.07 -0.02 -0.01 -0.04 35 1 0.27 0.01 -0.30 -0.22 -0.03 0.13 0.14 0.01 -0.16 36 1 0.15 -0.02 0.09 0.15 0.08 0.02 0.07 -0.03 -0.00 37 1 -0.17 -0.03 0.00 -0.06 -0.02 -0.10 -0.11 0.02 -0.03 38 1 -0.04 -0.03 0.07 -0.00 -0.08 0.02 0.03 0.08 -0.06 39 1 -0.08 -0.01 0.05 -0.13 -0.10 -0.01 -0.14 0.11 -0.12 40 1 -0.09 -0.02 0.01 -0.15 -0.10 -0.00 -0.12 0.09 -0.17 41 1 -0.05 -0.04 0.03 -0.02 -0.08 0.03 0.04 0.05 -0.13 42 1 -0.10 0.08 -0.21 0.11 -0.19 0.14 0.01 -0.05 0.17 43 1 0.02 0.12 -0.16 -0.12 -0.27 0.03 -0.07 -0.07 0.15 13 14 15 A A A Frequencies -- 153.9648 164.6210 174.2898 Red. masses -- 8.4138 8.8328 9.3641 Frc consts -- 0.1175 0.1410 0.1676 IR Inten -- 11.1842 19.4098 1.5429 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 -0.08 -0.02 0.09 -0.01 0.02 -0.10 0.10 2 9 -0.03 -0.09 0.17 -0.16 0.14 -0.05 -0.13 -0.04 0.11 3 9 -0.17 0.05 0.24 -0.08 -0.21 0.14 -0.14 0.24 -0.04 4 8 -0.16 0.02 0.11 0.17 -0.07 -0.02 -0.02 0.02 -0.22 5 1 -0.19 0.12 0.11 0.19 -0.16 -0.16 -0.05 0.07 -0.03 6 7 0.08 0.04 -0.09 -0.08 -0.01 0.02 -0.06 -0.00 -0.09 7 7 -0.06 -0.05 0.07 0.06 0.02 -0.01 0.07 -0.04 0.04 8 7 -0.03 -0.14 -0.01 0.10 0.05 0.02 0.17 -0.07 0.02 9 7 -0.14 0.08 -0.05 0.04 0.11 -0.01 -0.01 -0.05 -0.01 10 7 -0.07 0.08 -0.13 0.04 0.31 -0.06 -0.07 0.09 0.07 11 6 0.01 0.05 0.02 -0.04 -0.02 -0.01 -0.07 0.01 -0.03 12 6 0.06 -0.09 -0.10 0.01 0.03 0.04 0.10 -0.06 -0.06 13 6 0.01 -0.19 0.02 0.04 0.07 0.00 0.11 -0.10 0.02 14 6 -0.00 0.00 0.04 0.03 -0.05 -0.06 0.06 -0.00 -0.08 15 6 0.04 0.02 0.05 0.01 -0.14 -0.11 0.16 0.11 -0.15 16 6 0.06 -0.01 0.07 -0.00 -0.08 -0.14 0.20 0.09 -0.17 17 6 0.06 -0.04 0.05 -0.02 0.01 -0.07 0.01 0.03 -0.07 18 6 0.13 -0.04 -0.05 0.05 0.01 -0.01 -0.07 0.02 -0.09 19 6 0.08 0.00 -0.02 0.05 -0.03 0.03 -0.05 0.03 -0.12 20 6 -0.01 0.02 0.08 -0.01 -0.13 -0.01 0.03 0.12 -0.11 21 6 0.02 0.10 0.00 -0.03 0.00 -0.08 0.04 -0.10 -0.03 22 6 -0.06 0.11 -0.03 0.01 0.08 -0.02 0.03 -0.09 0.00 23 6 0.02 0.06 -0.09 0.02 0.10 -0.02 -0.07 -0.02 0.08 24 6 -0.08 0.04 -0.07 0.05 0.11 -0.01 -0.06 -0.01 0.03 25 6 -0.04 -0.01 -0.06 0.03 0.03 0.03 -0.06 0.01 0.05 26 6 0.01 -0.04 -0.08 0.02 -0.05 -0.03 -0.03 0.01 0.07 27 6 0.09 -0.06 -0.05 -0.03 -0.16 0.00 0.02 -0.01 0.09 28 6 0.10 -0.07 -0.02 -0.07 -0.18 0.09 0.02 -0.01 0.13 29 6 0.07 -0.04 -0.00 -0.06 -0.11 0.15 0.01 -0.01 0.12 30 6 -0.00 -0.01 -0.03 -0.02 0.00 0.12 -0.04 0.00 0.09 31 6 0.04 -0.04 -0.05 -0.03 -0.07 0.06 -0.01 0.01 0.12 32 1 -0.00 0.15 0.06 -0.10 -0.05 -0.04 -0.18 0.05 -0.03 33 1 0.10 -0.14 -0.18 0.02 0.05 0.07 0.16 -0.08 -0.09 34 1 0.06 -0.01 0.09 -0.05 -0.08 -0.18 0.27 0.09 -0.18 35 1 0.18 -0.06 -0.11 0.07 0.05 -0.00 -0.14 0.00 -0.02 36 1 0.04 0.10 -0.04 -0.06 0.01 -0.15 0.01 -0.10 -0.01 37 1 0.08 0.04 -0.11 0.00 0.10 -0.02 -0.10 -0.00 0.10 38 1 -0.00 -0.03 -0.11 0.05 -0.03 -0.10 -0.05 0.01 0.06 39 1 0.11 -0.08 -0.05 -0.03 -0.23 -0.06 0.04 -0.03 0.08 40 1 0.09 -0.04 0.04 -0.09 -0.13 0.23 0.02 -0.01 0.13 41 1 -0.02 0.00 -0.02 -0.02 0.07 0.18 -0.06 0.03 0.11 42 1 0.15 -0.23 0.09 -0.05 0.09 -0.02 0.17 -0.12 0.07 43 1 -0.06 -0.31 -0.02 0.05 0.13 0.04 0.02 -0.17 0.03 16 17 18 A A A Frequencies -- 189.9683 220.9974 239.3705 Red. masses -- 7.5058 7.2619 6.9392 Frc consts -- 0.1596 0.2090 0.2343 IR Inten -- 3.5378 8.8940 5.5018 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.01 -0.07 0.12 -0.00 0.06 -0.10 2 9 0.03 -0.07 0.11 0.14 -0.06 -0.02 0.05 0.04 -0.12 3 9 0.00 0.08 0.04 0.01 0.09 -0.04 -0.07 -0.00 -0.02 4 8 0.02 0.01 -0.04 -0.01 -0.04 -0.15 0.09 0.00 -0.06 5 1 0.02 0.02 -0.09 -0.02 -0.06 0.08 0.10 -0.04 -0.04 6 7 0.03 -0.01 -0.04 -0.04 0.00 0.02 -0.07 0.00 -0.11 7 7 -0.00 -0.01 -0.06 0.02 -0.00 0.05 0.13 -0.05 0.06 8 7 -0.02 -0.01 -0.05 0.05 -0.01 0.05 0.25 -0.09 0.04 9 7 -0.15 -0.01 -0.05 0.02 0.04 -0.10 -0.06 -0.01 0.01 10 7 0.18 0.02 0.06 0.04 0.11 -0.13 -0.01 -0.02 0.11 11 6 0.03 -0.01 -0.05 -0.03 0.01 0.04 -0.07 0.02 -0.02 12 6 -0.00 -0.01 -0.05 0.01 -0.01 0.03 0.14 -0.07 -0.06 13 6 0.02 -0.00 -0.03 -0.02 -0.02 0.02 0.10 -0.07 0.01 14 6 0.03 0.00 -0.00 -0.01 -0.05 -0.03 0.05 -0.00 -0.02 15 6 0.06 0.04 0.01 -0.11 0.06 0.13 -0.14 -0.00 0.10 16 6 0.08 0.02 0.02 -0.19 0.05 0.21 -0.26 0.01 0.18 17 6 0.05 -0.02 0.04 -0.04 0.01 0.08 -0.09 0.01 0.03 18 6 0.03 -0.01 0.02 0.01 0.01 -0.02 0.01 0.01 -0.07 19 6 0.03 0.01 0.01 -0.01 0.03 -0.01 -0.03 0.01 -0.03 20 6 0.04 0.05 0.02 -0.05 0.06 0.06 -0.11 -0.00 0.03 21 6 -0.12 -0.02 -0.04 0.03 -0.11 -0.03 0.06 0.02 -0.01 22 6 -0.25 -0.02 -0.07 0.01 -0.08 -0.03 -0.04 0.05 -0.02 23 6 0.28 0.01 0.08 -0.04 0.09 0.09 0.07 -0.03 -0.07 24 6 0.17 0.01 0.05 0.00 0.12 -0.04 0.01 -0.06 0.01 25 6 0.20 0.01 0.06 0.03 0.14 -0.08 0.01 -0.07 0.05 26 6 0.09 0.01 0.04 0.06 0.03 -0.17 -0.01 -0.01 0.11 27 6 -0.13 -0.01 -0.02 0.03 -0.13 -0.14 -0.03 0.07 0.09 28 6 -0.22 -0.01 -0.04 -0.01 -0.15 -0.04 -0.03 0.08 0.05 29 6 -0.12 -0.01 -0.02 -0.01 -0.03 0.06 -0.01 0.01 -0.00 30 6 0.10 0.00 0.04 0.01 0.12 0.01 0.01 -0.06 0.02 31 6 -0.11 -0.00 -0.01 0.01 -0.14 -0.05 -0.03 0.08 0.06 32 1 0.04 -0.02 -0.05 -0.05 0.01 0.03 -0.21 0.07 -0.03 33 1 -0.01 -0.01 -0.05 0.02 -0.01 0.03 0.22 -0.11 -0.11 34 1 0.11 0.02 0.02 -0.22 0.05 0.27 -0.35 0.01 0.22 35 1 -0.01 -0.03 0.05 0.10 0.00 -0.12 0.13 0.01 -0.19 36 1 -0.11 -0.02 -0.02 0.07 -0.11 -0.01 0.13 0.03 -0.03 37 1 0.53 0.02 0.15 -0.08 0.14 0.15 0.14 -0.06 -0.09 38 1 0.14 0.01 0.06 0.10 0.05 -0.29 -0.03 -0.02 0.17 39 1 -0.21 -0.01 -0.03 0.04 -0.21 -0.20 -0.04 0.10 0.11 40 1 -0.18 -0.01 -0.04 -0.04 -0.06 0.19 0.00 0.02 -0.08 41 1 0.17 0.01 0.05 -0.00 0.20 0.08 0.02 -0.09 0.00 42 1 0.02 0.00 -0.05 -0.04 -0.01 0.04 0.16 -0.08 0.02 43 1 0.05 0.00 -0.05 -0.04 -0.01 0.05 -0.01 -0.10 0.08 19 20 21 A A A Frequencies -- 274.9014 285.1447 293.9408 Red. masses -- 10.6510 6.0879 6.7863 Frc consts -- 0.4742 0.2916 0.3455 IR Inten -- 4.9865 3.5248 4.0275 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.03 0.18 -0.14 -0.02 0.03 -0.04 0.03 -0.05 2 9 -0.12 0.19 -0.12 -0.02 0.01 -0.02 0.00 0.04 -0.01 3 9 -0.10 0.11 -0.11 -0.00 -0.03 -0.00 -0.04 0.13 -0.05 4 8 0.19 0.02 0.42 -0.10 0.03 0.10 0.34 -0.09 -0.08 5 1 0.21 -0.06 0.18 -0.12 0.13 -0.04 0.40 -0.35 -0.19 6 7 0.02 0.01 -0.10 -0.04 -0.01 -0.01 0.08 0.04 0.01 7 7 0.01 -0.06 0.04 0.08 0.02 -0.06 -0.17 -0.07 0.14 8 7 0.04 -0.11 -0.01 0.11 0.05 -0.01 -0.23 -0.14 0.03 9 7 -0.13 -0.01 0.04 0.06 0.00 0.03 0.09 0.02 0.02 10 7 0.10 -0.05 -0.14 -0.12 -0.02 -0.08 -0.07 0.00 -0.00 11 6 -0.01 0.03 -0.02 -0.02 -0.02 -0.05 0.03 0.05 0.12 12 6 0.06 -0.08 -0.10 0.06 0.04 0.01 -0.12 -0.10 -0.04 13 6 0.10 -0.02 0.01 0.03 0.02 -0.01 -0.02 -0.02 0.03 14 6 0.09 0.06 0.12 0.01 0.02 0.02 0.03 -0.05 0.01 15 6 0.01 -0.02 -0.02 -0.01 -0.01 -0.00 0.02 -0.00 0.01 16 6 -0.01 -0.00 -0.06 -0.00 -0.01 -0.01 -0.01 0.02 0.02 17 6 -0.03 0.02 -0.07 -0.01 -0.00 -0.01 0.00 0.02 0.00 18 6 -0.04 0.02 -0.07 -0.00 -0.00 -0.01 0.00 0.02 -0.01 19 6 -0.06 -0.01 -0.05 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 20 6 -0.04 -0.01 -0.06 -0.01 -0.01 -0.01 0.00 0.02 -0.00 21 6 0.03 0.07 0.12 0.06 0.01 0.04 -0.05 -0.04 -0.04 22 6 -0.05 -0.00 0.07 -0.03 -0.01 0.01 0.01 0.01 -0.00 23 6 -0.08 -0.00 0.13 0.29 0.01 0.13 0.12 0.01 -0.00 24 6 -0.07 0.01 0.05 0.13 0.02 0.05 0.09 0.01 0.01 25 6 0.05 0.00 0.02 -0.10 0.01 -0.03 -0.04 -0.00 -0.01 26 6 0.10 -0.04 -0.03 -0.18 -0.02 -0.07 -0.10 -0.00 -0.02 27 6 0.01 -0.05 -0.07 0.02 -0.02 -0.02 -0.00 0.01 0.00 28 6 -0.06 -0.06 -0.14 0.21 -0.01 0.02 0.10 0.01 0.04 29 6 0.02 -0.01 -0.08 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 30 6 0.10 0.01 -0.05 -0.18 -0.00 -0.06 -0.10 -0.01 -0.02 31 6 -0.04 -0.06 -0.16 0.19 -0.01 0.01 0.09 0.01 0.04 32 1 -0.04 0.10 0.01 -0.07 -0.06 -0.08 0.14 0.15 0.19 33 1 0.10 -0.12 -0.16 0.08 0.06 0.05 -0.15 -0.15 -0.14 34 1 -0.04 -0.01 -0.03 -0.00 -0.01 -0.02 -0.04 0.02 0.03 35 1 -0.05 0.01 -0.06 0.00 -0.01 -0.02 0.00 0.01 -0.02 36 1 -0.04 0.07 0.17 0.18 0.00 0.11 -0.06 -0.03 -0.10 37 1 -0.10 0.02 0.17 0.50 0.03 0.19 0.17 0.01 -0.00 38 1 0.16 -0.03 -0.05 -0.31 -0.03 -0.12 -0.17 -0.01 -0.03 39 1 -0.01 -0.02 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 40 1 0.01 -0.02 -0.04 -0.01 -0.01 0.01 -0.02 -0.00 -0.00 41 1 0.15 -0.03 -0.07 -0.28 -0.01 -0.08 -0.16 -0.01 -0.03 42 1 0.17 -0.03 -0.08 0.01 0.02 0.02 0.01 -0.02 -0.11 43 1 0.09 -0.01 0.02 0.03 0.02 -0.01 0.01 0.02 0.04 22 23 24 A A A Frequencies -- 311.8889 344.4939 360.7261 Red. masses -- 10.5034 8.0674 4.5282 Frc consts -- 0.6020 0.5641 0.3472 IR Inten -- 8.1322 30.1446 16.9349 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.21 -0.18 0.01 0.06 -0.05 -0.03 -0.00 0.00 2 9 -0.01 0.05 -0.03 -0.06 0.15 -0.06 -0.06 0.03 -0.04 3 9 -0.03 0.02 -0.03 -0.06 0.31 -0.10 0.00 -0.11 -0.01 4 8 -0.03 0.04 0.35 -0.11 -0.27 0.05 -0.00 0.10 -0.16 5 1 -0.02 0.12 -0.10 -0.13 -0.19 0.08 -0.03 0.18 -0.05 6 7 0.02 0.01 0.02 -0.03 -0.02 0.10 0.03 0.01 0.06 7 7 -0.04 -0.00 0.03 0.02 0.09 -0.09 -0.08 0.01 0.04 8 7 -0.05 -0.01 0.01 -0.00 0.14 -0.02 -0.10 -0.00 0.01 9 7 0.03 -0.13 -0.19 -0.06 0.04 -0.02 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.00 0.02 0.03 0.00 -0.00 11 6 0.01 0.01 0.03 0.01 -0.04 -0.02 0.02 0.01 0.06 12 6 -0.02 -0.01 0.01 -0.03 0.11 0.10 -0.08 0.00 0.04 13 6 0.02 0.00 0.01 -0.04 -0.08 0.01 0.06 -0.02 0.02 14 6 0.04 0.07 0.04 0.01 -0.26 0.03 0.09 0.06 0.02 15 6 0.00 -0.00 0.00 0.05 -0.08 0.06 -0.01 0.01 0.01 16 6 -0.02 -0.01 0.02 0.02 -0.05 0.03 0.02 -0.02 -0.03 17 6 -0.01 -0.00 0.01 0.03 -0.04 0.01 -0.00 -0.03 -0.03 18 6 0.00 -0.00 -0.01 0.05 -0.06 0.02 0.00 -0.03 -0.05 19 6 -0.01 0.02 -0.01 0.02 -0.13 0.04 -0.05 -0.01 -0.01 20 6 -0.02 0.00 -0.02 0.06 -0.05 0.06 -0.06 -0.01 -0.00 21 6 0.08 0.04 -0.00 0.17 -0.12 -0.01 0.34 -0.00 0.11 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.00 -0.00 0.00 0.01 23 6 0.07 -0.07 -0.13 0.04 0.02 -0.04 0.09 -0.00 0.03 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.02 -0.07 -0.00 -0.01 25 6 0.02 0.15 -0.11 -0.00 -0.03 0.00 -0.02 0.01 -0.00 26 6 0.02 0.17 -0.09 0.01 -0.01 0.02 0.03 0.00 0.00 27 6 0.01 0.04 -0.03 0.01 0.01 0.02 0.02 -0.00 0.00 28 6 -0.05 -0.00 0.16 -0.02 0.01 0.00 -0.04 -0.01 -0.01 29 6 -0.05 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.02 0.15 0.09 0.02 -0.03 0.01 0.04 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 -0.00 -0.05 -0.01 -0.02 32 1 0.03 0.03 0.04 0.03 -0.14 -0.06 0.08 0.02 0.08 33 1 -0.03 -0.01 -0.00 -0.06 0.18 0.20 -0.11 0.00 0.04 34 1 -0.03 -0.02 0.02 0.02 -0.05 0.04 0.06 -0.02 -0.05 35 1 0.02 -0.02 -0.04 0.06 -0.04 0.02 0.04 -0.04 -0.09 36 1 0.08 0.02 0.16 0.42 -0.11 -0.13 0.67 -0.02 0.22 37 1 0.10 -0.05 -0.09 0.10 0.01 -0.04 0.24 -0.00 0.07 38 1 0.03 0.17 -0.13 0.02 -0.02 0.05 0.04 0.01 0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.05 0.00 0.01 40 1 -0.06 0.02 0.21 0.02 -0.00 -0.03 0.03 0.00 0.01 41 1 -0.05 0.29 0.20 0.04 -0.04 0.00 0.07 0.01 0.02 42 1 0.06 -0.00 -0.01 -0.22 -0.05 0.17 0.19 -0.06 0.07 43 1 0.02 -0.00 0.00 0.10 -0.06 -0.09 0.03 -0.13 -0.05 25 26 27 A A A Frequencies -- 379.6009 394.6239 400.7708 Red. masses -- 7.6921 3.0180 3.0392 Frc consts -- 0.6531 0.2769 0.2876 IR Inten -- 2.5207 34.9173 3.3560 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 2 9 0.06 -0.01 -0.19 -0.06 0.09 -0.05 -0.05 0.11 -0.05 3 9 -0.07 0.04 0.19 0.04 0.06 -0.00 -0.01 0.03 -0.01 4 8 -0.01 0.04 -0.01 -0.07 0.06 -0.08 0.02 0.11 -0.08 5 1 -0.01 0.07 0.05 -0.10 0.11 0.20 0.00 0.11 0.16 6 7 0.01 0.00 0.02 -0.00 0.02 -0.06 0.01 -0.02 0.02 7 7 -0.03 0.00 -0.00 0.01 -0.05 0.07 -0.01 0.03 -0.06 8 7 -0.03 0.01 -0.00 0.03 -0.09 0.03 -0.03 0.05 -0.03 9 7 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.04 -0.02 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 11 6 0.01 0.00 0.01 -0.02 0.03 0.02 0.02 -0.03 -0.03 12 6 -0.02 0.01 0.01 0.04 -0.07 -0.05 -0.03 0.04 0.01 13 6 0.03 -0.01 0.01 -0.06 0.16 -0.05 0.09 -0.11 0.05 14 6 0.03 0.02 0.00 -0.02 0.03 0.00 0.03 0.09 0.01 15 6 0.10 0.03 -0.10 -0.02 -0.01 0.04 0.01 0.00 0.02 16 6 -0.10 0.00 0.06 0.05 -0.09 0.01 0.00 -0.09 0.07 17 6 -0.23 -0.04 0.12 0.04 -0.10 0.01 0.04 -0.10 0.03 18 6 -0.25 -0.05 0.23 0.05 -0.11 0.07 0.07 -0.11 0.02 19 6 0.26 -0.07 -0.24 0.04 -0.08 0.02 -0.02 -0.04 0.02 20 6 0.27 0.00 -0.19 0.03 -0.01 0.06 -0.02 -0.00 0.04 21 6 0.04 0.01 0.01 -0.01 0.02 0.01 -0.13 0.05 -0.02 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 23 6 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.04 -0.01 0.00 24 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.04 -0.01 0.01 25 6 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.03 0.02 0.00 26 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.04 -0.00 -0.02 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.01 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.01 30 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.04 0.01 -0.01 31 6 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.03 -0.01 0.01 32 1 0.03 -0.00 0.01 -0.06 0.10 0.05 0.05 -0.07 -0.04 33 1 -0.03 0.01 0.01 0.06 -0.12 -0.12 -0.04 0.06 0.05 34 1 -0.08 -0.00 0.11 0.15 -0.10 0.05 0.05 -0.10 0.14 35 1 -0.43 0.01 0.46 0.01 -0.13 0.09 0.06 -0.17 -0.02 36 1 0.05 0.01 0.02 -0.01 0.01 0.03 -0.31 0.05 -0.01 37 1 0.03 0.01 0.02 -0.00 -0.01 -0.01 -0.11 -0.02 -0.02 38 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.03 0.02 -0.01 39 1 0.01 0.00 0.01 -0.00 -0.01 -0.02 -0.09 -0.02 -0.04 40 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.02 41 1 0.01 -0.01 -0.00 -0.01 0.02 0.00 -0.09 0.01 -0.02 42 1 0.08 -0.03 0.05 -0.32 0.27 -0.41 0.40 -0.23 0.34 43 1 0.02 -0.07 -0.03 0.09 0.54 0.15 -0.10 -0.48 -0.12 28 29 30 A A A Frequencies -- 405.2542 443.9406 450.5686 Red. masses -- 2.9281 9.0751 6.4607 Frc consts -- 0.2833 1.0538 0.7728 IR Inten -- 0.0083 434.1581 67.6978 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.04 -0.06 -0.00 0.06 -0.08 2 9 0.00 -0.01 0.01 -0.19 -0.20 -0.15 0.08 0.08 0.07 3 9 0.00 -0.00 0.00 0.23 0.11 0.16 -0.10 -0.04 -0.09 4 8 -0.00 -0.01 0.01 0.09 0.00 -0.00 0.01 -0.04 -0.07 5 1 -0.00 -0.01 -0.02 0.11 -0.15 0.18 0.04 -0.07 -0.38 6 7 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 7 7 -0.00 -0.00 0.01 0.03 0.01 -0.03 0.04 -0.00 -0.03 8 7 0.00 -0.01 0.00 0.03 0.02 -0.01 0.03 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.01 -0.07 0.10 0.01 -0.11 0.20 10 7 -0.00 -0.00 0.00 0.02 0.02 -0.03 0.07 0.02 -0.06 11 6 -0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.00 -0.01 -0.04 12 6 0.00 -0.00 -0.00 0.03 0.01 -0.00 0.03 0.01 -0.02 13 6 -0.01 0.01 -0.01 -0.02 -0.05 0.02 -0.02 -0.02 0.02 14 6 -0.00 -0.01 -0.00 -0.05 0.01 0.06 -0.05 -0.03 0.05 15 6 -0.00 -0.00 -0.00 -0.09 0.08 0.06 -0.02 -0.04 0.05 16 6 -0.00 0.01 -0.01 -0.04 0.17 -0.12 0.07 -0.05 -0.00 17 6 -0.01 0.01 -0.00 -0.13 -0.02 -0.25 0.05 0.03 0.10 18 6 -0.01 0.01 -0.00 -0.03 0.01 -0.08 -0.04 0.02 0.06 19 6 0.00 0.00 -0.00 0.01 -0.22 0.09 0.06 0.06 -0.10 20 6 0.00 -0.00 -0.00 0.09 0.08 0.23 -0.05 -0.05 -0.08 21 6 0.02 -0.01 0.00 -0.03 0.01 0.08 -0.07 -0.02 0.10 22 6 -0.01 0.00 -0.00 -0.01 0.01 0.08 0.01 0.01 0.15 23 6 0.01 0.00 0.00 0.03 -0.10 0.01 0.08 -0.16 0.00 24 6 0.00 0.00 -0.00 -0.01 -0.11 0.06 -0.06 -0.15 0.11 25 6 -0.01 -0.00 -0.00 -0.03 0.09 -0.02 -0.14 0.13 -0.02 26 6 0.20 0.01 0.05 0.01 0.08 -0.06 0.01 0.11 -0.06 27 6 -0.20 -0.02 -0.05 0.03 0.00 -0.04 0.09 0.01 -0.03 28 6 -0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.04 -0.03 -0.04 29 6 0.20 0.02 0.05 0.00 0.05 0.04 0.06 0.09 0.07 30 6 -0.20 -0.02 -0.05 -0.01 0.11 0.00 -0.02 0.18 0.01 31 6 -0.00 0.00 0.00 -0.02 -0.09 0.00 -0.11 -0.14 -0.05 32 1 -0.00 0.01 0.01 -0.02 -0.03 -0.04 -0.02 -0.02 -0.04 33 1 0.00 -0.01 -0.00 0.04 0.02 0.01 0.05 0.00 -0.02 34 1 -0.01 0.01 -0.02 0.03 0.16 -0.03 0.08 -0.04 -0.13 35 1 -0.01 0.02 0.00 0.04 0.27 0.03 -0.11 -0.07 0.07 36 1 0.06 -0.01 0.01 -0.03 0.01 0.08 -0.10 -0.01 0.05 37 1 -0.01 0.01 0.00 0.06 -0.17 -0.08 0.17 -0.26 -0.12 38 1 0.46 0.04 0.12 0.05 0.09 -0.13 0.11 0.13 -0.16 39 1 -0.42 -0.03 -0.10 0.05 -0.03 -0.06 0.20 -0.02 -0.03 40 1 0.45 0.04 0.11 0.01 0.04 0.12 0.15 0.08 0.22 41 1 -0.42 -0.04 -0.10 -0.00 0.15 0.03 0.05 0.22 0.06 42 1 -0.04 0.03 -0.04 0.12 -0.10 0.15 -0.02 -0.02 0.05 43 1 0.02 0.06 0.01 -0.12 -0.21 -0.04 -0.02 -0.04 0.00 31 32 33 A A A Frequencies -- 461.4969 484.8679 501.0889 Red. masses -- 5.4683 5.3293 1.1833 Frc consts -- 0.6862 0.7382 0.1750 IR Inten -- 0.5478 13.3223 40.4378 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.03 0.00 0.02 -0.01 -0.02 0.01 -0.00 2 9 0.02 0.01 0.02 0.02 -0.02 -0.00 0.01 0.01 0.02 3 9 -0.03 -0.04 -0.03 -0.04 0.02 0.03 -0.01 -0.03 -0.00 4 8 -0.01 -0.03 -0.03 -0.07 0.01 -0.03 0.02 -0.02 -0.01 5 1 -0.02 -0.02 0.08 -0.10 0.14 0.12 -0.02 -0.10 0.97 6 7 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 7 7 0.01 0.00 -0.00 -0.03 -0.01 0.01 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 9 7 -0.10 -0.04 0.05 -0.02 -0.05 0.06 -0.00 -0.01 -0.00 10 7 -0.11 -0.00 -0.05 0.00 0.00 -0.04 -0.00 0.01 0.02 11 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 13 6 0.00 -0.00 0.00 0.06 0.06 0.00 -0.01 -0.01 -0.00 14 6 0.01 -0.03 0.05 0.06 -0.01 -0.00 0.00 -0.01 0.01 15 6 -0.03 -0.01 0.05 0.24 -0.06 -0.21 -0.01 0.01 -0.00 16 6 0.04 0.02 -0.04 -0.16 0.01 0.11 0.01 0.01 -0.00 17 6 0.01 0.04 0.00 -0.01 0.03 -0.01 0.04 0.02 -0.02 18 6 -0.05 0.04 0.01 0.09 0.03 -0.11 -0.03 0.02 -0.01 19 6 0.04 0.00 -0.07 -0.21 -0.04 0.23 -0.01 0.00 -0.02 20 6 -0.03 -0.02 -0.02 0.18 -0.07 -0.14 -0.00 0.00 -0.02 21 6 0.07 -0.02 0.07 -0.01 0.01 0.00 0.01 0.01 -0.01 22 6 -0.12 0.00 0.03 -0.01 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.07 -0.05 -0.01 -0.07 0.01 0.01 -0.02 0.01 24 6 0.06 -0.06 0.06 -0.01 -0.07 0.05 0.01 -0.02 -0.01 25 6 0.28 0.08 0.07 0.01 0.04 0.02 -0.01 -0.00 -0.02 26 6 0.02 0.04 -0.02 0.01 0.03 -0.00 -0.00 0.01 -0.02 27 6 -0.17 -0.01 -0.06 -0.01 -0.00 -0.01 0.01 0.01 -0.01 28 6 0.10 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.02 -0.02 -0.02 0.03 0.02 0.01 -0.01 -0.00 30 6 0.01 0.07 0.01 -0.00 0.06 0.01 -0.00 -0.00 -0.01 31 6 0.28 -0.03 0.07 0.03 -0.05 -0.01 -0.02 -0.00 0.02 32 1 -0.01 -0.00 -0.00 0.02 0.02 0.02 -0.00 -0.00 -0.00 33 1 0.01 0.00 0.00 -0.04 -0.02 -0.02 0.00 0.01 0.01 34 1 0.06 0.02 -0.09 -0.48 0.01 0.29 -0.02 0.01 0.11 35 1 -0.11 0.03 0.06 0.21 0.05 -0.22 -0.09 0.01 0.05 36 1 0.19 -0.02 0.07 -0.05 0.01 -0.02 -0.01 0.01 -0.03 37 1 -0.21 -0.11 -0.13 0.00 -0.12 -0.05 0.03 -0.02 -0.00 38 1 -0.13 0.04 -0.10 0.00 0.04 -0.05 0.00 0.01 -0.01 39 1 -0.42 -0.05 -0.13 -0.03 -0.00 -0.02 0.03 -0.01 -0.02 40 1 -0.44 -0.01 -0.04 -0.05 0.03 0.05 0.03 -0.00 -0.01 41 1 -0.17 0.07 -0.02 -0.02 0.07 0.01 0.00 0.01 -0.00 42 1 -0.05 0.01 -0.02 -0.08 0.11 -0.14 -0.03 -0.01 0.00 43 1 0.05 0.04 0.00 0.19 0.22 0.04 -0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 535.4436 544.3819 559.2572 Red. masses -- 6.0899 6.8412 6.3085 Frc consts -- 1.0287 1.1945 1.1625 IR Inten -- 917.1489 59.8201 1.3451 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 -0.03 -0.02 0.13 0.12 -0.07 -0.04 -0.01 2 9 -0.06 0.01 -0.06 -0.02 0.01 -0.02 0.03 -0.01 0.04 3 9 0.10 -0.04 0.10 0.03 -0.01 0.03 -0.02 0.05 -0.01 4 8 0.07 -0.10 0.07 0.01 -0.03 0.02 0.06 0.04 -0.02 5 1 0.10 -0.30 0.12 0.06 -0.08 -0.47 0.10 -0.15 -0.04 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.03 0.01 0.00 0.01 0.00 -0.00 0.04 0.00 -0.00 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 -0.01 -0.02 0.02 -0.01 -0.04 0.05 -0.14 0.01 -0.03 10 7 0.02 -0.04 -0.09 -0.07 0.11 0.22 -0.10 -0.02 -0.02 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 12 6 0.03 0.01 0.01 0.01 0.00 -0.00 0.04 0.00 0.00 13 6 -0.12 -0.04 -0.03 -0.05 -0.01 -0.01 -0.15 -0.03 -0.02 14 6 -0.10 -0.03 -0.07 -0.05 -0.01 -0.02 -0.13 0.06 -0.04 15 6 -0.00 0.17 -0.11 0.01 0.06 -0.04 -0.05 -0.05 -0.02 16 6 0.03 -0.07 0.07 0.01 -0.03 0.03 -0.02 -0.04 -0.03 17 6 0.04 -0.15 0.02 0.01 -0.06 0.02 0.05 0.01 -0.01 18 6 0.06 -0.15 0.04 0.03 -0.06 0.01 0.04 0.01 0.05 19 6 -0.13 0.31 -0.03 -0.06 0.11 -0.00 0.02 -0.03 0.07 20 6 -0.00 0.23 -0.12 0.01 0.08 -0.05 0.08 -0.05 -0.03 21 6 0.06 -0.07 -0.02 0.02 -0.02 0.01 0.01 0.08 0.02 22 6 -0.01 -0.02 -0.00 -0.02 0.02 0.03 0.36 0.03 0.09 23 6 0.01 0.00 -0.04 -0.02 -0.13 0.05 0.11 0.01 0.03 24 6 -0.04 0.02 0.03 0.00 -0.11 -0.06 -0.16 0.01 -0.05 25 6 -0.01 0.03 0.08 0.06 -0.06 -0.19 -0.04 -0.00 -0.02 26 6 -0.01 -0.00 0.08 0.06 0.02 -0.20 0.11 0.01 0.02 27 6 -0.03 -0.01 0.07 0.03 0.06 -0.20 -0.09 -0.02 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.04 0.06 -0.14 -0.02 -0.03 29 6 -0.03 0.06 0.04 0.03 -0.10 -0.12 -0.08 -0.02 -0.02 30 6 -0.01 0.05 0.06 0.05 -0.10 -0.15 0.10 0.00 0.02 31 6 0.04 -0.03 -0.08 -0.04 -0.01 0.25 0.27 0.06 0.06 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.05 0.01 0.02 0.03 0.00 0.00 0.08 0.00 0.01 34 1 0.14 -0.08 0.31 0.04 -0.03 0.06 -0.13 -0.04 0.01 35 1 0.03 -0.38 -0.11 0.03 -0.15 -0.05 0.01 0.04 0.10 36 1 0.27 -0.07 0.00 0.14 -0.02 0.02 -0.22 0.09 -0.03 37 1 0.09 -0.02 -0.04 0.01 -0.16 0.01 0.23 0.02 0.08 38 1 -0.01 0.00 0.05 0.05 0.01 -0.13 0.31 0.03 0.07 39 1 -0.06 0.04 0.10 0.06 -0.07 -0.31 0.02 -0.01 0.00 40 1 -0.05 0.04 0.10 0.06 -0.07 -0.28 0.04 -0.01 0.01 41 1 -0.01 0.03 0.04 0.04 -0.05 -0.11 0.29 0.03 0.07 42 1 -0.14 -0.04 0.03 -0.05 -0.01 0.01 0.00 -0.09 0.12 43 1 -0.17 -0.06 -0.01 -0.06 -0.02 -0.00 -0.32 -0.19 -0.01 37 38 39 A A A Frequencies -- 568.1292 570.8303 581.8154 Red. masses -- 3.7222 6.7778 3.7375 Frc consts -- 0.7078 1.3012 0.7454 IR Inten -- 59.7545 2.6497 67.5028 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.03 0.00 -0.00 0.05 -0.00 0.03 0.01 -0.00 2 9 -0.01 0.00 0.06 -0.00 0.01 -0.02 -0.03 0.02 0.00 3 9 -0.04 0.02 0.01 0.02 -0.02 0.01 -0.00 -0.03 0.02 4 8 0.05 0.04 -0.02 -0.02 -0.02 0.01 -0.03 -0.01 0.01 5 1 0.10 -0.12 -0.25 -0.04 0.04 0.05 -0.04 0.07 -0.08 6 7 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 7 7 0.04 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.03 0.02 0.00 0.00 -0.04 0.02 0.11 0.01 0.02 10 7 0.03 -0.02 0.03 -0.02 -0.13 0.07 -0.08 -0.00 -0.03 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.04 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 13 6 -0.12 -0.02 -0.01 0.05 0.01 0.01 0.07 0.02 0.02 14 6 -0.10 0.05 0.01 0.04 -0.03 0.02 0.06 -0.02 0.04 15 6 -0.08 -0.02 0.04 0.04 0.02 -0.01 -0.01 0.03 0.06 16 6 -0.06 -0.01 0.02 0.03 0.02 0.01 -0.02 0.04 0.05 17 6 0.21 0.00 -0.17 -0.06 -0.01 0.05 0.11 -0.01 -0.10 18 6 -0.01 0.01 0.06 -0.01 -0.01 -0.03 -0.06 -0.01 -0.01 19 6 -0.02 -0.03 0.06 -0.02 0.01 -0.03 -0.03 -0.02 -0.04 20 6 0.14 -0.04 -0.11 -0.04 0.03 0.02 0.01 0.02 -0.03 21 6 0.05 0.04 0.06 -0.03 -0.04 0.00 -0.03 -0.04 -0.00 22 6 -0.11 0.01 -0.02 0.00 -0.02 0.02 -0.17 -0.03 -0.04 23 6 -0.03 0.02 -0.01 0.01 -0.05 0.01 -0.00 0.02 -0.00 24 6 0.03 0.02 -0.00 -0.01 -0.04 0.01 0.03 0.01 0.00 25 6 0.04 0.02 -0.01 -0.02 0.12 -0.07 -0.16 -0.02 -0.03 26 6 -0.03 0.01 -0.02 0.01 0.12 -0.04 0.03 -0.01 0.01 27 6 0.02 -0.04 0.02 -0.01 -0.20 0.09 -0.01 0.01 -0.01 28 6 0.06 -0.02 0.03 -0.03 -0.16 0.06 -0.20 -0.01 -0.05 29 6 0.03 -0.05 0.01 0.00 -0.24 0.03 -0.02 0.01 -0.00 30 6 -0.03 0.00 -0.02 0.02 0.10 -0.07 0.05 -0.00 0.02 31 6 -0.10 0.10 -0.05 0.04 0.50 -0.15 0.22 -0.01 0.06 32 1 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 33 1 0.08 0.00 0.01 -0.03 -0.00 -0.01 -0.03 -0.00 -0.01 34 1 -0.37 -0.01 0.19 0.13 0.01 -0.04 -0.12 0.04 0.13 35 1 -0.32 -0.00 0.37 0.08 -0.03 -0.14 -0.24 -0.04 0.16 36 1 0.29 0.03 0.15 -0.09 -0.04 -0.02 0.10 -0.05 0.03 37 1 -0.04 0.04 0.01 0.01 -0.09 -0.04 -0.06 0.03 -0.01 38 1 -0.12 0.01 -0.07 0.11 0.15 -0.22 0.40 0.02 0.11 39 1 -0.04 -0.07 -0.03 0.08 -0.35 -0.02 0.34 0.05 0.09 40 1 -0.06 -0.06 0.01 0.01 -0.26 0.21 0.32 0.04 0.07 41 1 -0.13 0.02 -0.02 0.03 0.25 0.07 0.40 0.01 0.10 42 1 0.01 -0.07 0.10 -0.02 0.04 -0.04 0.01 0.04 -0.04 43 1 -0.24 -0.15 -0.01 0.12 0.08 0.01 0.15 0.08 0.01 40 41 42 A A A Frequencies -- 595.4067 604.1773 634.9258 Red. masses -- 4.0858 7.0818 8.2764 Frc consts -- 0.8534 1.5231 1.9658 IR Inten -- 141.7120 23.4059 1237.5119 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.03 -0.02 0.02 -0.12 -0.08 0.01 -0.13 -0.06 2 9 -0.04 0.04 0.00 0.04 0.11 0.01 -0.11 -0.17 -0.11 3 9 0.02 -0.06 0.04 0.04 -0.07 0.05 -0.05 0.04 -0.07 4 8 -0.06 -0.05 0.01 0.04 -0.03 -0.06 -0.04 -0.04 -0.06 5 1 -0.08 0.13 -0.27 0.06 -0.16 -0.05 -0.08 0.09 0.24 6 7 0.02 0.00 0.01 -0.02 -0.02 -0.06 0.04 -0.01 -0.03 7 7 -0.03 -0.00 -0.00 0.07 -0.01 -0.03 -0.04 -0.01 -0.04 8 7 0.01 -0.00 0.00 -0.03 0.01 0.00 0.03 0.01 0.02 9 7 -0.09 0.00 -0.04 -0.02 0.18 0.06 -0.05 0.16 0.13 10 7 0.02 0.00 0.00 -0.01 0.01 0.06 -0.02 0.01 0.07 11 6 0.01 0.00 0.01 -0.01 -0.02 -0.05 0.02 -0.01 -0.03 12 6 -0.03 -0.00 -0.00 0.07 0.01 -0.03 -0.04 0.00 -0.04 13 6 0.12 0.02 0.02 -0.11 -0.00 0.08 0.15 0.03 0.11 14 6 0.09 -0.05 0.04 -0.09 -0.02 0.18 0.06 -0.05 0.13 15 6 0.00 0.06 0.11 0.10 0.06 0.05 -0.02 -0.06 0.01 16 6 -0.01 0.08 0.10 0.13 0.10 0.05 -0.06 -0.08 -0.06 17 6 0.17 -0.02 -0.14 -0.10 0.02 0.15 -0.01 -0.03 -0.10 18 6 -0.10 -0.04 -0.04 -0.09 -0.05 -0.20 0.13 0.07 0.19 19 6 -0.06 -0.03 -0.09 -0.17 -0.17 -0.04 0.11 0.35 0.09 20 6 -0.01 0.06 -0.04 0.07 0.02 -0.08 -0.02 -0.01 -0.03 21 6 -0.07 -0.07 -0.02 -0.05 -0.03 0.20 -0.07 -0.04 0.16 22 6 0.24 -0.05 0.08 -0.05 0.01 0.14 -0.00 0.06 0.19 23 6 0.03 0.02 0.01 0.01 0.13 -0.07 0.03 0.08 -0.09 24 6 -0.04 0.01 -0.01 0.01 0.11 -0.02 0.00 0.08 0.02 25 6 0.06 -0.00 0.02 0.01 -0.03 -0.02 0.01 -0.02 -0.01 26 6 0.00 -0.01 0.00 0.01 -0.05 -0.06 0.03 -0.07 -0.10 27 6 -0.01 0.00 -0.00 0.02 0.01 -0.08 0.03 -0.00 -0.12 28 6 0.07 0.01 0.02 -0.00 0.02 0.00 0.00 0.01 -0.00 29 6 -0.01 0.00 -0.00 0.01 -0.01 -0.02 0.00 0.01 -0.01 30 6 -0.00 -0.01 0.00 0.00 -0.05 -0.01 -0.00 -0.03 0.01 31 6 -0.06 -0.01 -0.01 -0.01 0.04 0.04 -0.02 0.09 0.03 32 1 0.02 0.00 0.01 -0.03 -0.01 -0.06 0.02 -0.00 -0.03 33 1 -0.08 -0.00 -0.01 0.17 -0.00 -0.03 -0.13 -0.01 -0.08 34 1 -0.14 0.08 0.22 0.27 0.10 -0.01 -0.15 -0.08 0.01 35 1 -0.37 -0.12 0.18 0.10 -0.10 -0.44 0.13 0.11 0.21 36 1 -0.42 -0.06 -0.12 -0.08 -0.03 0.19 -0.17 -0.02 0.05 37 1 0.03 0.02 0.00 -0.03 0.22 0.05 -0.02 0.14 -0.01 38 1 -0.14 -0.02 -0.02 0.02 -0.05 -0.03 0.03 -0.07 -0.09 39 1 -0.16 -0.00 -0.04 0.03 -0.00 -0.09 0.04 -0.02 -0.14 40 1 -0.14 -0.01 -0.04 0.03 0.00 -0.08 0.01 0.01 -0.05 41 1 -0.13 -0.03 -0.03 0.01 -0.06 -0.01 0.00 -0.03 0.01 42 1 -0.00 0.07 -0.08 -0.13 0.00 0.08 0.03 0.08 0.00 43 1 0.24 0.14 0.02 -0.06 0.01 0.05 0.31 0.15 0.09 43 44 45 A A A Frequencies -- 657.6044 668.2648 671.1205 Red. masses -- 7.5319 4.3443 4.8556 Frc consts -- 1.9190 1.1431 1.2885 IR Inten -- 6.5961 118.4154 32.8084 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.08 0.01 0.00 -0.07 0.02 -0.00 -0.12 0.03 2 9 0.01 0.01 0.01 0.03 0.04 0.03 0.00 0.02 0.01 3 9 -0.00 0.00 -0.00 0.03 0.00 0.03 0.03 -0.01 0.02 4 8 0.01 0.04 0.02 0.01 -0.04 -0.00 -0.01 -0.07 -0.02 5 1 0.01 0.02 0.05 0.03 -0.12 -0.07 -0.01 -0.01 -0.22 6 7 -0.01 0.00 0.00 0.15 -0.00 0.01 -0.07 0.01 0.03 7 7 0.01 -0.00 0.01 -0.16 -0.01 -0.06 0.06 0.02 0.04 8 7 -0.02 -0.00 -0.01 0.27 0.02 0.07 -0.10 -0.01 -0.05 9 7 0.03 -0.08 -0.03 0.02 0.02 0.06 -0.14 0.02 0.06 10 7 0.00 -0.06 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.01 11 6 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.04 12 6 0.01 -0.00 0.01 -0.20 -0.00 -0.06 0.07 0.00 0.05 13 6 -0.01 0.00 -0.01 -0.02 0.00 0.04 0.00 -0.04 -0.09 14 6 -0.01 0.03 -0.02 -0.04 -0.01 -0.05 0.05 -0.05 -0.05 15 6 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.06 0.00 -0.03 16 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.04 17 6 -0.01 0.01 0.01 0.02 0.00 0.01 0.04 -0.01 -0.03 18 6 0.00 0.00 -0.01 -0.04 -0.02 -0.03 -0.04 -0.02 -0.01 19 6 -0.00 -0.03 0.01 -0.01 -0.06 -0.04 0.01 -0.01 -0.06 20 6 0.01 -0.01 0.00 -0.03 0.02 0.03 -0.08 0.03 0.06 21 6 0.00 -0.07 -0.00 0.02 0.12 -0.05 0.04 0.21 -0.08 22 6 -0.01 -0.10 -0.03 -0.03 0.14 -0.01 0.04 0.24 0.00 23 6 0.00 -0.05 0.02 0.01 -0.04 0.01 -0.02 -0.07 -0.00 24 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.00 0.20 -0.05 0.08 25 6 0.00 -0.08 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 0.07 -0.27 -0.18 0.03 -0.01 -0.02 -0.05 -0.03 -0.06 27 6 0.06 0.04 -0.29 -0.00 0.00 -0.04 0.05 0.00 -0.05 28 6 0.01 0.07 -0.02 0.02 0.00 0.00 -0.05 -0.00 -0.01 29 6 -0.08 0.23 0.22 -0.02 0.02 0.02 0.02 0.04 0.04 30 6 -0.07 -0.08 0.35 0.01 0.00 0.03 -0.06 0.01 0.03 31 6 0.00 0.25 -0.11 -0.00 0.03 -0.01 0.01 0.05 -0.01 32 1 -0.00 0.00 0.01 -0.06 -0.01 -0.04 0.03 -0.00 0.04 33 1 0.05 -0.00 0.01 -0.72 -0.02 -0.19 0.27 0.03 0.13 34 1 0.00 -0.00 -0.01 -0.02 0.00 0.03 -0.07 0.01 0.05 35 1 0.01 0.01 -0.01 -0.06 -0.05 -0.03 -0.09 -0.05 0.02 36 1 -0.00 -0.08 0.10 0.20 0.13 -0.12 -0.01 0.24 -0.33 37 1 0.07 -0.11 -0.06 0.12 -0.03 0.05 -0.45 -0.07 -0.09 38 1 0.04 -0.29 -0.10 -0.01 -0.02 -0.03 0.08 -0.02 -0.04 39 1 0.02 0.09 -0.25 -0.05 -0.01 -0.06 0.22 0.01 -0.02 40 1 -0.09 0.24 0.15 -0.07 0.01 0.01 0.17 0.05 0.09 41 1 -0.08 -0.13 0.31 -0.03 0.00 0.03 0.04 0.02 0.06 42 1 0.04 -0.01 0.01 -0.07 0.01 0.08 -0.07 -0.01 -0.14 43 1 -0.06 -0.04 -0.02 -0.10 0.04 0.14 0.10 0.04 -0.10 46 47 48 A A A Frequencies -- 676.0378 697.5202 701.7769 Red. masses -- 3.9153 3.6344 5.6328 Frc consts -- 1.0543 1.0418 1.6344 IR Inten -- 11.6117 38.2143 31.7263 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.05 -0.01 -0.00 -0.00 0.00 -0.01 -0.03 0.03 2 9 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.01 0.03 4 8 0.01 0.02 0.01 0.00 -0.00 0.00 -0.02 -0.05 -0.02 5 1 0.01 -0.02 0.01 0.00 -0.01 -0.00 -0.04 0.05 0.02 6 7 0.07 -0.00 0.00 -0.24 -0.01 -0.06 0.02 0.01 0.05 7 7 -0.05 -0.01 -0.02 -0.23 -0.01 -0.06 0.03 0.02 0.03 8 7 0.11 0.01 0.03 0.09 0.00 0.03 -0.02 -0.01 -0.03 9 7 -0.17 -0.03 -0.08 -0.00 -0.00 0.00 0.06 -0.02 0.01 10 7 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 11 6 -0.01 -0.00 -0.01 0.26 0.01 0.05 -0.04 0.01 0.03 12 6 -0.08 -0.00 -0.03 0.10 0.00 0.01 -0.02 -0.01 0.03 13 6 -0.03 0.01 0.02 0.01 0.01 0.01 0.09 -0.02 -0.08 14 6 -0.03 0.02 -0.00 -0.01 -0.00 -0.01 0.07 -0.04 -0.00 15 6 -0.08 0.00 0.05 -0.03 0.00 0.03 -0.23 0.01 0.29 16 6 0.03 -0.01 -0.03 0.01 -0.00 -0.01 0.08 0.02 -0.03 17 6 -0.04 -0.00 0.03 -0.01 0.00 0.01 -0.09 -0.00 0.06 18 6 0.03 0.00 -0.01 0.01 -0.00 -0.01 0.08 0.02 -0.07 19 6 -0.03 0.01 0.05 -0.01 -0.00 0.01 -0.11 0.06 0.10 20 6 0.09 -0.01 -0.08 0.03 -0.00 -0.03 0.24 -0.03 -0.24 21 6 0.04 -0.07 0.05 0.00 0.01 -0.01 -0.01 0.12 -0.09 22 6 0.08 -0.09 0.01 0.00 0.01 -0.00 -0.01 0.11 -0.06 23 6 -0.04 0.02 -0.01 -0.00 -0.00 0.00 0.02 -0.05 0.01 24 6 0.29 0.02 0.07 0.00 -0.00 -0.00 -0.07 -0.04 -0.03 25 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 26 6 -0.09 -0.01 -0.01 -0.00 0.00 -0.00 0.03 0.01 0.01 27 6 0.06 0.01 0.03 0.00 0.00 -0.00 -0.02 0.01 -0.00 28 6 -0.09 -0.01 -0.02 -0.00 0.00 0.00 0.03 0.00 0.01 29 6 0.05 0.01 0.01 -0.00 0.00 0.00 -0.02 0.01 0.02 30 6 -0.08 -0.01 -0.02 -0.00 0.00 0.00 0.02 0.00 0.03 31 6 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 32 1 -0.05 -0.00 -0.02 0.81 0.03 0.18 -0.11 -0.00 0.01 33 1 -0.30 -0.01 -0.08 0.30 0.00 0.05 -0.03 0.01 0.06 34 1 0.11 -0.01 -0.08 0.06 -0.00 -0.04 0.53 0.02 -0.33 35 1 0.06 0.01 -0.04 0.00 -0.00 -0.01 0.01 0.02 -0.00 36 1 -0.17 -0.07 0.08 0.01 0.01 -0.02 -0.09 0.14 -0.26 37 1 -0.58 -0.00 -0.17 -0.00 -0.00 -0.00 0.11 -0.06 0.02 38 1 0.09 0.01 0.03 -0.00 0.00 0.00 -0.01 0.00 0.01 39 1 0.30 0.03 0.09 0.00 0.00 -0.00 -0.08 0.00 -0.02 40 1 0.29 0.03 0.07 0.00 0.00 0.00 -0.09 0.00 0.01 41 1 0.07 0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 0.03 42 1 0.00 -0.01 0.07 0.00 0.01 0.05 0.07 -0.01 -0.12 43 1 -0.11 -0.03 0.05 -0.02 0.00 0.02 0.14 0.02 -0.09 49 50 51 A A A Frequencies -- 746.0574 748.8766 773.5054 Red. masses -- 3.3114 5.9255 6.5097 Frc consts -- 1.0859 1.9579 2.2948 IR Inten -- 20.3424 114.0506 23.1437 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.02 -0.02 0.03 0.06 0.00 -0.01 -0.01 2 9 0.01 0.01 0.02 -0.06 -0.04 -0.07 -0.09 -0.05 -0.10 3 9 0.01 0.01 0.01 -0.06 -0.06 -0.06 -0.17 -0.15 -0.15 4 8 0.00 0.02 0.02 0.00 -0.07 -0.07 0.02 0.03 0.03 5 1 -0.00 0.03 0.02 0.02 -0.13 -0.10 0.05 -0.05 -0.04 6 7 -0.00 0.01 0.02 0.02 -0.03 -0.10 -0.02 0.02 0.07 7 7 -0.01 0.01 0.02 0.03 -0.04 -0.07 -0.04 0.04 0.03 8 7 0.02 -0.00 -0.02 -0.06 0.02 0.07 0.11 -0.01 -0.04 9 7 -0.03 0.02 0.02 0.01 -0.10 -0.14 0.01 0.01 0.03 10 7 0.02 0.01 0.02 0.03 -0.02 -0.06 -0.01 0.01 0.03 11 6 -0.00 0.01 0.02 0.02 -0.04 -0.09 -0.01 0.02 0.05 12 6 -0.01 -0.01 0.02 0.03 0.04 -0.07 -0.02 -0.02 0.05 13 6 0.00 -0.01 -0.07 -0.09 0.03 0.28 -0.13 -0.08 -0.23 14 6 0.01 0.01 -0.04 -0.03 -0.05 0.16 -0.01 0.02 -0.07 15 6 -0.02 -0.00 -0.02 0.13 0.02 0.06 0.19 0.12 0.07 16 6 -0.01 -0.02 -0.02 0.06 0.11 0.07 0.11 0.28 0.15 17 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 18 6 -0.01 -0.00 -0.01 0.03 0.01 0.04 0.10 -0.03 0.11 19 6 -0.00 -0.01 -0.00 0.03 0.05 0.02 0.08 -0.06 0.08 20 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 -0.02 0.05 21 6 0.02 -0.05 0.01 0.01 0.22 0.02 0.00 -0.03 -0.01 22 6 -0.03 -0.01 0.02 0.04 0.01 -0.13 -0.02 -0.01 0.01 23 6 0.06 0.02 0.01 0.02 -0.04 0.01 0.00 0.01 0.01 24 6 0.08 0.01 0.04 0.07 -0.02 -0.07 -0.02 0.01 0.03 25 6 -0.23 -0.01 -0.04 -0.08 -0.03 -0.07 0.00 0.01 0.03 26 6 0.10 -0.01 0.02 0.02 0.06 0.04 0.00 -0.04 -0.01 27 6 -0.12 -0.02 -0.04 -0.06 0.04 0.03 0.01 -0.03 -0.01 28 6 0.24 0.02 0.05 0.09 0.02 0.05 -0.00 -0.01 -0.02 29 6 -0.12 -0.01 -0.04 -0.06 -0.01 0.04 0.01 0.02 -0.02 30 6 0.12 0.02 0.01 0.03 -0.04 0.08 0.00 0.03 -0.03 31 6 -0.07 -0.00 -0.00 -0.02 -0.02 -0.05 -0.00 0.01 0.02 32 1 0.00 0.00 0.02 -0.00 -0.01 -0.08 0.02 -0.01 0.05 33 1 -0.03 0.00 0.03 0.10 -0.01 -0.14 -0.19 0.01 0.08 34 1 -0.03 -0.02 -0.02 0.08 0.10 0.14 0.28 0.28 0.35 35 1 -0.00 -0.01 -0.01 0.05 0.06 0.05 0.15 0.13 0.17 36 1 -0.08 -0.05 0.00 0.14 0.22 0.01 -0.17 -0.04 0.02 37 1 -0.55 0.02 -0.13 -0.24 -0.06 -0.07 0.02 0.01 0.00 38 1 0.43 0.03 0.07 0.14 0.06 0.15 -0.01 -0.03 -0.05 39 1 -0.21 -0.03 -0.06 -0.09 0.04 0.02 -0.00 -0.02 0.00 40 1 -0.24 -0.02 -0.07 -0.09 -0.02 0.01 -0.00 0.02 -0.01 41 1 0.38 0.03 0.06 0.13 0.03 0.15 -0.01 -0.01 -0.06 42 1 0.04 -0.02 -0.05 -0.27 0.08 0.23 -0.09 -0.10 -0.19 43 1 -0.03 -0.04 -0.07 0.04 0.15 0.29 -0.18 -0.07 -0.19 52 53 54 A A A Frequencies -- 790.5828 810.2991 818.9100 Red. masses -- 6.8863 1.6923 2.8917 Frc consts -- 2.5359 0.6547 1.1425 IR Inten -- 17.4559 82.8248 192.0942 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.01 -0.01 -0.00 -0.00 0.02 0.01 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.04 0.03 0.03 4 8 0.00 0.04 0.02 -0.00 0.01 0.01 -0.00 -0.05 -0.06 5 1 0.01 0.03 -0.01 -0.00 0.01 0.00 0.01 -0.08 -0.07 6 7 -0.01 0.01 0.03 0.00 -0.00 -0.01 -0.02 0.02 0.05 7 7 -0.01 0.01 0.02 0.01 -0.01 -0.00 -0.02 0.04 0.01 8 7 0.03 -0.01 -0.02 -0.02 0.00 0.01 0.07 -0.01 -0.04 9 7 -0.02 0.16 0.05 -0.04 0.01 0.00 0.03 -0.07 -0.06 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.00 0.02 0.04 12 6 -0.00 -0.02 0.02 -0.00 0.00 -0.01 0.00 -0.02 0.04 13 6 0.00 -0.01 -0.09 0.01 0.02 0.03 -0.01 -0.09 -0.15 14 6 -0.01 0.02 -0.02 -0.00 0.00 -0.03 0.01 -0.01 0.12 15 6 0.00 0.01 -0.02 -0.01 0.01 -0.00 0.03 -0.06 0.02 16 6 0.01 0.01 -0.01 -0.01 0.02 0.01 0.06 -0.05 -0.05 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 18 6 0.00 -0.01 0.02 0.01 -0.00 0.00 -0.05 0.02 -0.01 19 6 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.06 -0.03 20 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.03 -0.01 -0.01 21 6 -0.01 -0.12 0.04 -0.02 -0.03 -0.04 -0.01 0.16 0.13 22 6 -0.03 0.04 0.10 0.04 0.02 0.02 -0.00 -0.07 -0.03 23 6 -0.00 -0.10 -0.05 -0.16 -0.01 -0.04 -0.07 0.04 -0.01 24 6 0.05 -0.05 -0.13 0.11 -0.00 0.04 0.03 0.03 -0.00 25 6 0.04 -0.07 -0.19 -0.04 -0.00 -0.01 -0.01 -0.00 -0.01 26 6 -0.02 0.31 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 27 6 -0.02 0.24 -0.01 -0.03 -0.01 -0.01 -0.01 0.01 -0.00 28 6 -0.03 0.04 0.11 0.06 0.00 0.01 0.02 0.00 0.01 29 6 -0.02 -0.19 0.14 -0.03 0.00 -0.01 -0.01 -0.01 -0.00 30 6 -0.03 -0.21 0.19 -0.01 0.01 -0.01 -0.01 -0.02 0.01 31 6 0.04 -0.05 -0.13 -0.02 0.00 -0.00 -0.01 -0.00 -0.01 32 1 0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.02 33 1 -0.06 -0.00 0.03 0.04 -0.00 -0.01 -0.19 0.02 0.06 34 1 -0.07 0.01 0.06 0.11 0.02 -0.04 -0.47 -0.05 0.22 35 1 0.05 0.01 -0.02 -0.02 0.01 0.05 0.08 -0.03 -0.19 36 1 -0.09 -0.12 0.03 0.16 -0.04 -0.02 -0.35 0.16 0.18 37 1 0.03 -0.02 0.08 0.85 0.00 0.22 0.41 0.05 0.11 38 1 -0.10 0.27 0.28 0.19 0.01 0.04 0.05 0.01 0.04 39 1 0.01 0.10 -0.14 0.08 0.00 0.01 0.02 0.01 0.01 40 1 0.02 -0.17 -0.02 0.11 0.01 0.03 0.06 -0.00 0.00 41 1 -0.09 0.06 0.42 0.22 0.02 0.04 0.09 -0.01 0.03 42 1 0.07 -0.03 -0.07 0.03 0.01 0.04 -0.10 -0.06 -0.22 43 1 -0.03 -0.05 -0.10 -0.02 -0.01 0.03 0.12 0.03 -0.15 55 56 57 A A A Frequencies -- 843.9442 849.6283 863.3410 Red. masses -- 1.6027 1.3446 1.6284 Frc consts -- 0.6726 0.5719 0.7151 IR Inten -- 34.8678 9.7335 366.3178 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.02 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 4 8 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 5 1 0.00 -0.00 0.04 0.00 -0.01 0.00 0.00 -0.04 -0.02 6 7 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 9 7 0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.01 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 0.01 13 6 -0.03 -0.04 -0.03 0.00 0.00 -0.00 0.01 -0.01 -0.01 14 6 0.01 -0.00 0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 15 6 0.04 -0.02 -0.05 -0.00 0.00 -0.00 -0.00 0.02 -0.03 16 6 -0.13 -0.03 0.10 0.00 0.00 -0.00 0.01 -0.01 -0.03 17 6 0.05 0.00 -0.04 -0.00 -0.00 0.00 -0.08 -0.01 0.06 18 6 -0.00 0.03 -0.02 0.00 -0.00 -0.00 0.14 -0.00 -0.10 19 6 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 20 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.03 21 6 -0.00 0.05 0.05 -0.00 0.00 -0.00 -0.02 0.03 0.01 22 6 -0.00 -0.03 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 23 6 -0.01 0.03 0.01 0.01 -0.00 0.01 -0.01 0.03 0.05 24 6 -0.00 0.01 0.01 -0.04 -0.00 -0.01 -0.01 0.00 0.02 25 6 0.00 -0.00 -0.00 0.06 0.00 0.01 0.00 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.00 0.01 -0.01 27 6 -0.00 0.01 -0.01 -0.09 -0.00 -0.02 0.01 0.01 -0.01 28 6 -0.00 0.00 0.00 0.03 0.00 0.01 -0.00 0.00 0.00 29 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.00 -0.02 -0.00 30 6 -0.00 -0.02 0.01 0.03 -0.00 0.01 -0.00 -0.02 0.00 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 33 1 -0.09 0.01 0.01 -0.00 -0.00 0.00 -0.06 0.00 -0.00 34 1 0.75 -0.03 -0.56 -0.01 0.00 0.01 -0.13 -0.01 0.07 35 1 -0.11 0.02 0.09 -0.01 -0.00 0.01 -0.62 -0.01 0.70 36 1 -0.10 0.04 0.10 0.02 0.00 0.01 0.14 0.02 0.08 37 1 0.02 0.04 0.03 -0.01 0.01 0.02 -0.05 0.05 0.07 38 1 0.00 0.01 0.01 0.63 0.06 0.15 -0.02 0.01 0.00 39 1 0.01 0.01 -0.01 0.60 0.06 0.15 -0.02 -0.00 -0.03 40 1 0.01 -0.01 -0.01 -0.27 -0.03 -0.07 0.03 -0.02 -0.01 41 1 -0.00 -0.01 0.01 -0.27 -0.02 -0.06 0.02 -0.01 0.01 42 1 -0.08 -0.02 -0.06 0.01 0.00 -0.00 -0.01 -0.00 -0.04 43 1 0.02 0.02 -0.03 0.01 0.00 -0.00 0.05 0.02 -0.00 58 59 60 A A A Frequencies -- 869.7906 872.4082 879.7333 Red. masses -- 1.4891 1.6385 3.3110 Frc consts -- 0.6638 0.7347 1.5098 IR Inten -- 19.7415 33.5946 507.1485 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.04 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.04 4 8 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.03 -0.13 -0.01 5 1 0.00 -0.03 -0.00 -0.00 -0.01 0.00 -0.01 -0.27 0.01 6 7 0.04 0.01 0.02 -0.00 0.00 -0.00 -0.01 0.01 0.01 7 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 8 7 0.05 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 9 7 0.00 -0.01 -0.00 0.02 -0.00 0.00 -0.02 -0.07 -0.02 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 12 6 -0.18 -0.01 -0.04 0.01 -0.00 0.00 0.02 -0.02 0.01 13 6 0.01 -0.01 -0.02 0.01 0.01 -0.00 0.18 0.07 -0.02 14 6 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.11 0.04 0.02 15 6 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.09 0.10 -0.09 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.05 -0.04 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 18 6 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.07 0.11 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.08 0.03 20 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.05 0.01 21 6 0.00 0.02 0.02 -0.00 0.00 -0.00 -0.08 0.09 0.02 22 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.03 -0.03 0.01 23 6 -0.00 0.01 0.01 0.04 0.00 0.02 -0.02 0.07 0.10 24 6 -0.01 0.00 0.01 -0.08 -0.00 -0.02 0.00 0.02 0.06 25 6 0.00 0.00 0.00 0.12 0.01 0.03 -0.02 0.01 0.01 26 6 -0.00 0.01 -0.00 -0.04 -0.00 -0.01 0.01 0.03 -0.01 27 6 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.02 0.03 -0.03 28 6 0.00 0.00 0.00 0.08 0.01 0.02 -0.01 0.00 0.01 29 6 -0.00 -0.01 -0.00 -0.10 -0.01 -0.03 0.02 -0.05 0.00 30 6 -0.00 -0.01 0.00 -0.10 -0.01 -0.02 0.01 -0.04 0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 0.01 -0.00 -0.00 32 1 0.11 -0.00 0.02 -0.01 0.00 -0.00 -0.03 0.01 0.01 33 1 0.95 0.01 0.19 -0.04 -0.00 -0.01 -0.12 -0.02 -0.01 34 1 0.02 0.00 -0.01 0.01 0.00 0.00 0.08 0.06 0.02 35 1 -0.01 -0.00 0.02 0.04 0.00 -0.03 0.38 -0.00 -0.24 36 1 -0.03 0.02 0.03 0.02 0.00 0.00 0.48 0.07 0.22 37 1 -0.01 0.02 0.02 -0.15 0.00 -0.02 -0.13 0.12 0.15 38 1 0.00 0.01 0.00 0.15 0.02 0.04 -0.05 0.02 0.00 39 1 0.00 0.00 -0.01 0.17 0.02 0.04 -0.05 -0.00 -0.08 40 1 0.03 -0.01 -0.00 0.71 0.06 0.17 -0.05 -0.05 -0.06 41 1 0.02 -0.00 0.01 0.56 0.04 0.14 -0.05 -0.05 0.00 42 1 0.00 -0.00 -0.03 0.02 0.00 -0.00 0.35 0.04 -0.06 43 1 0.00 0.01 0.01 0.01 -0.00 -0.00 0.14 -0.03 -0.08 61 62 63 A A A Frequencies -- 903.3958 907.3108 912.9497 Red. masses -- 1.4071 2.1791 3.6482 Frc consts -- 0.6766 1.0569 1.7915 IR Inten -- 14.9737 241.7517 3.6792 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.00 0.05 0.02 -0.01 -0.07 2 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 3 9 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.02 0.02 4 8 -0.00 0.00 -0.00 0.01 0.04 -0.01 0.03 0.13 0.02 5 1 0.00 -0.01 0.00 0.04 -0.11 0.02 0.03 0.12 0.01 6 7 0.03 0.00 0.01 -0.01 0.01 0.03 -0.00 -0.01 0.00 7 7 0.03 0.00 0.01 -0.01 0.03 -0.01 0.00 0.02 -0.01 8 7 0.01 0.00 0.00 0.03 -0.01 -0.02 0.01 -0.00 0.01 9 7 -0.00 0.00 -0.00 -0.02 0.04 -0.03 -0.02 -0.11 0.04 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.18 -0.01 -0.04 0.02 0.01 0.02 -0.00 -0.00 -0.00 12 6 0.02 -0.00 0.00 -0.02 -0.02 0.01 -0.00 0.01 -0.00 13 6 0.00 0.00 -0.00 0.05 -0.03 -0.06 -0.08 -0.08 0.02 14 6 -0.00 0.00 0.01 -0.07 -0.00 0.07 0.06 -0.06 -0.01 15 6 0.00 -0.00 0.00 0.04 -0.03 0.02 0.04 -0.06 0.09 16 6 0.00 -0.00 0.00 0.01 -0.02 0.03 0.05 -0.04 0.03 17 6 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 0.01 18 6 -0.00 0.00 -0.00 -0.02 0.03 -0.03 -0.07 0.06 -0.02 19 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.06 -0.01 20 6 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 -0.01 -0.04 -0.02 21 6 -0.01 -0.00 -0.00 -0.16 -0.02 -0.01 -0.09 -0.02 -0.13 22 6 0.01 0.00 0.00 0.06 -0.00 0.02 0.04 0.00 -0.00 23 6 0.00 -0.00 -0.01 0.04 -0.05 -0.10 -0.03 0.11 0.14 24 6 0.00 -0.00 -0.01 0.03 -0.01 -0.08 -0.04 0.03 0.15 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.03 -0.02 0.02 0.06 26 6 -0.00 -0.00 0.00 -0.00 -0.03 0.02 0.00 0.05 -0.03 27 6 -0.00 -0.00 0.00 -0.01 -0.04 0.05 0.02 0.08 -0.09 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 29 6 -0.00 0.01 0.00 -0.01 0.06 0.01 0.01 -0.11 -0.01 30 6 -0.00 0.00 -0.00 -0.00 0.04 -0.01 0.00 -0.07 0.02 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 0.94 0.03 0.22 -0.12 -0.03 -0.03 0.01 -0.03 -0.01 33 1 -0.12 -0.00 -0.02 0.04 -0.01 0.05 -0.01 0.02 0.01 34 1 0.01 -0.00 -0.00 0.06 -0.02 -0.03 -0.06 -0.04 0.06 35 1 -0.01 0.00 0.00 -0.06 0.02 0.01 0.10 0.04 -0.21 36 1 0.08 -0.00 0.02 0.83 -0.05 0.22 0.66 -0.03 -0.13 37 1 -0.01 -0.01 -0.02 -0.09 -0.10 -0.20 -0.15 0.17 0.20 38 1 0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.01 0.06 -0.00 39 1 -0.00 -0.00 0.01 -0.02 -0.00 0.08 0.00 0.01 -0.16 40 1 -0.00 0.00 0.00 -0.02 0.06 0.05 0.03 -0.10 -0.10 41 1 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.00 -0.08 0.02 42 1 0.02 0.00 -0.00 0.03 -0.02 -0.15 -0.28 -0.03 -0.06 43 1 0.00 -0.01 -0.01 0.11 0.02 -0.07 0.02 0.08 0.08 64 65 66 A A A Frequencies -- 936.6037 951.9896 977.8216 Red. masses -- 3.4029 3.8984 6.9014 Frc consts -- 1.7588 2.0816 3.8878 IR Inten -- 832.2446 161.4481 11.4243 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.04 0.02 0.01 -0.09 0.00 -0.00 -0.00 2 9 -0.04 -0.02 -0.04 -0.04 -0.03 -0.04 0.00 0.00 0.00 3 9 0.03 0.03 0.02 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.11 -0.00 -0.02 -0.07 -0.01 0.00 0.01 0.00 5 1 -0.06 -0.04 0.08 -0.04 0.01 -0.01 0.01 -0.01 -0.00 6 7 0.00 0.01 -0.01 0.00 0.01 0.00 -0.08 0.38 0.27 7 7 -0.00 -0.06 0.03 -0.00 -0.05 0.02 0.05 -0.17 -0.18 8 7 -0.01 0.02 -0.00 0.01 0.01 -0.00 -0.01 -0.14 0.03 9 7 -0.01 -0.10 0.05 0.01 0.13 -0.06 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 0.00 0.06 0.12 -0.31 12 6 0.00 -0.03 -0.01 -0.00 -0.03 -0.00 -0.02 -0.13 0.17 13 6 0.02 0.20 -0.04 -0.03 0.14 -0.05 -0.00 -0.02 0.06 14 6 -0.04 0.07 -0.10 -0.01 0.03 0.01 -0.01 -0.00 -0.00 15 6 0.09 -0.08 0.08 0.07 -0.05 0.04 -0.00 -0.00 0.00 16 6 0.05 -0.00 0.07 0.05 -0.08 0.07 -0.00 0.00 -0.00 17 6 0.02 0.02 0.03 0.03 0.01 0.03 -0.00 -0.00 -0.00 18 6 -0.03 0.05 -0.07 -0.05 0.10 -0.04 0.00 -0.00 0.00 19 6 0.00 0.04 -0.01 0.00 0.05 -0.01 -0.00 0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 21 6 0.00 0.01 0.01 -0.01 0.01 0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.01 -0.01 23 6 0.04 0.11 -0.16 -0.07 -0.17 0.28 -0.00 0.00 0.00 24 6 -0.02 0.03 0.08 0.02 -0.02 -0.08 -0.00 0.00 0.01 25 6 -0.01 0.01 0.04 0.01 -0.01 -0.04 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.00 27 6 0.00 0.04 -0.04 0.01 -0.04 0.04 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 0.01 -0.06 -0.01 -0.00 0.06 0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 32 1 -0.05 0.07 0.03 -0.04 0.05 0.02 0.13 -0.13 -0.43 33 1 0.01 -0.06 -0.06 0.02 -0.06 -0.04 0.03 -0.44 -0.29 34 1 0.06 -0.00 0.07 0.04 -0.08 0.08 -0.00 0.00 -0.00 35 1 -0.18 0.01 0.05 -0.04 0.09 -0.05 -0.00 -0.01 0.00 36 1 0.05 0.01 0.05 0.05 0.00 0.03 -0.07 -0.00 -0.06 37 1 0.07 -0.00 -0.33 -0.15 0.04 0.58 0.01 0.00 -0.00 38 1 0.01 0.04 -0.04 0.01 -0.04 0.08 -0.01 0.00 -0.00 39 1 0.04 0.02 -0.06 -0.08 -0.03 0.04 0.01 0.00 -0.00 40 1 0.02 -0.06 -0.04 -0.02 0.05 0.03 0.00 -0.00 -0.00 41 1 -0.00 -0.02 0.02 0.01 0.02 -0.01 -0.00 -0.00 -0.00 42 1 0.50 0.04 0.29 0.34 0.01 0.23 -0.02 -0.01 -0.02 43 1 -0.38 -0.31 -0.17 -0.29 -0.24 -0.17 -0.03 0.02 0.12 67 68 69 A A A Frequencies -- 982.9116 1002.4779 1007.3687 Red. masses -- 1.3403 1.3360 3.0424 Frc consts -- 0.7629 0.7911 1.8191 IR Inten -- 2.4858 0.3718 293.7266 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.03 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.11 0.57 0.02 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.03 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.01 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.09 -0.07 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.23 -0.06 0.17 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.04 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.02 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.06 0.05 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.01 -0.02 22 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 0.03 -0.03 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.01 26 6 0.11 0.01 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 27 6 -0.12 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 0.11 0.01 0.03 -0.00 0.01 0.00 30 6 0.00 0.00 0.00 -0.12 -0.01 -0.03 0.00 -0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.09 0.03 33 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.04 -0.04 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.13 0.02 -0.16 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.10 -0.06 -0.02 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.27 0.01 -0.06 37 1 -0.03 -0.01 0.00 -0.01 -0.00 -0.01 0.01 0.02 -0.06 38 1 -0.63 -0.06 -0.15 -0.04 -0.00 -0.01 0.01 0.01 -0.01 39 1 0.71 0.06 0.17 0.05 0.00 0.01 -0.01 -0.01 0.01 40 1 0.06 0.01 0.02 -0.62 -0.05 -0.16 0.01 0.02 0.01 41 1 -0.06 -0.01 -0.02 0.72 0.05 0.17 -0.02 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.04 0.33 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.27 -0.24 -0.27 70 71 72 A A A Frequencies -- 1031.5353 1035.9144 1044.0919 Red. masses -- 3.8630 2.9404 3.0902 Frc consts -- 2.4218 1.8591 1.9848 IR Inten -- 1381.3899 33.7373 70.4561 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 0.03 0.03 0.03 0.00 0.00 0.00 0.01 0.00 0.01 3 9 0.05 0.05 0.04 0.01 0.01 0.01 0.01 0.01 0.01 4 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.14 0.00 5 1 -0.01 0.02 0.15 -0.00 0.00 0.04 0.10 -0.32 -0.03 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 8 7 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.02 -0.02 9 7 -0.00 0.05 0.00 -0.01 -0.02 0.02 0.01 -0.07 -0.03 10 7 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 13 6 0.01 0.00 0.01 0.00 -0.01 0.01 0.07 0.09 -0.05 14 6 0.00 0.01 -0.11 0.00 0.01 -0.05 -0.18 -0.15 0.21 15 6 0.07 -0.16 0.09 0.02 -0.04 0.02 0.03 -0.03 -0.03 16 6 -0.07 0.26 -0.07 -0.01 0.05 -0.01 -0.02 0.05 -0.00 17 6 -0.05 -0.00 -0.04 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 18 6 0.06 -0.21 0.05 0.01 -0.04 0.01 0.03 -0.05 0.01 19 6 -0.02 0.10 -0.03 -0.00 0.02 -0.01 -0.00 0.03 -0.01 20 6 -0.06 -0.12 -0.05 -0.01 -0.03 -0.01 -0.03 -0.03 -0.01 21 6 -0.03 0.04 0.04 -0.01 0.01 0.01 0.08 -0.07 -0.04 22 6 0.00 -0.04 -0.00 -0.00 -0.01 0.01 -0.01 0.08 -0.01 23 6 -0.01 -0.07 0.06 -0.00 0.03 0.01 -0.01 0.03 0.02 24 6 0.00 0.03 -0.02 -0.00 0.00 0.00 0.00 -0.01 0.00 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 0.00 -0.00 26 6 0.00 -0.06 0.01 -0.00 0.19 -0.05 0.00 0.00 0.00 27 6 0.00 0.05 -0.02 -0.01 -0.18 0.09 -0.00 -0.01 0.00 28 6 -0.00 0.00 0.01 0.01 -0.02 -0.04 0.00 -0.00 -0.00 29 6 0.00 -0.06 0.01 -0.01 0.19 -0.05 -0.00 0.01 0.00 30 6 0.00 0.04 -0.02 -0.01 -0.17 0.09 0.00 -0.01 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.03 0.05 0.03 33 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.05 -0.02 34 1 -0.17 0.27 -0.39 -0.03 0.06 -0.07 0.03 0.06 -0.12 35 1 -0.10 -0.56 -0.04 -0.02 -0.12 -0.02 -0.08 -0.14 0.06 36 1 0.10 0.02 0.22 0.02 0.01 0.05 -0.18 -0.01 -0.67 37 1 -0.05 -0.04 0.11 -0.02 0.06 0.06 -0.00 0.09 0.09 38 1 -0.03 -0.08 0.12 0.06 0.25 -0.36 -0.01 0.00 0.01 39 1 -0.01 0.12 0.03 0.06 -0.42 -0.10 0.00 -0.02 -0.01 40 1 -0.02 -0.07 0.07 0.07 0.26 -0.34 0.00 0.01 -0.00 41 1 -0.01 0.13 0.04 0.05 -0.44 -0.12 0.00 -0.02 -0.01 42 1 -0.03 0.01 0.01 -0.02 0.00 -0.01 0.21 0.03 0.12 43 1 -0.06 -0.02 0.04 -0.01 0.01 0.04 0.06 -0.16 -0.26 73 74 75 A A A Frequencies -- 1053.3166 1100.5832 1149.6586 Red. masses -- 4.3404 2.1838 1.3462 Frc consts -- 2.8372 1.5585 1.0483 IR Inten -- 55.2798 35.2578 15.4099 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 5 1 -0.04 0.16 0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 0.37 -0.10 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 -0.07 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.01 -0.00 -0.01 -0.12 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.02 0.03 0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.02 -0.29 -0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.04 0.07 0.06 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.03 0.02 0.03 0.01 0.01 -0.06 -0.00 0.00 0.01 15 6 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.01 -0.01 -0.01 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.01 -0.00 -0.02 0.05 0.06 0.01 -0.01 -0.02 23 6 -0.00 0.01 -0.00 0.01 0.13 -0.05 0.00 -0.02 -0.01 24 6 -0.00 -0.00 0.00 0.02 -0.09 -0.07 -0.00 -0.00 0.01 25 6 -0.00 0.00 0.00 0.04 -0.07 -0.14 -0.01 -0.03 0.06 26 6 -0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 0.06 0.04 27 6 0.00 0.00 -0.00 -0.01 -0.02 0.04 0.02 0.03 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.02 29 6 -0.00 -0.00 0.00 -0.02 0.07 0.05 -0.01 0.03 0.05 30 6 0.00 0.00 -0.00 0.01 0.05 -0.05 0.02 0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 32 1 0.05 -0.48 -0.15 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.06 -0.49 -0.29 -0.00 0.01 0.00 0.00 0.00 0.00 34 1 -0.02 0.00 -0.03 -0.00 0.01 0.01 -0.01 0.00 -0.01 35 1 0.00 -0.01 0.01 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 -0.00 -0.01 -0.08 0.01 -0.01 0.02 -0.01 -0.00 0.02 37 1 0.00 0.01 0.00 -0.15 0.59 0.55 0.00 -0.03 -0.03 38 1 0.00 0.00 -0.00 -0.09 -0.09 0.32 -0.07 0.02 0.34 39 1 0.00 -0.00 -0.00 0.00 -0.04 0.03 0.10 -0.28 -0.33 40 1 -0.00 -0.00 0.00 -0.07 0.05 0.25 -0.12 -0.04 0.50 41 1 0.00 -0.00 -0.00 -0.01 0.15 0.02 0.14 -0.43 -0.42 42 1 0.10 0.03 0.15 -0.02 0.00 -0.02 0.00 -0.00 -0.00 43 1 -0.23 -0.02 0.16 -0.03 0.02 0.05 0.00 -0.00 -0.01 76 77 78 A A A Frequencies -- 1177.4374 1180.1078 1186.6102 Red. masses -- 1.7187 1.8876 2.0150 Frc consts -- 1.4039 1.5488 1.6717 IR Inten -- 109.7488 30.0261 229.3691 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.02 0.03 3 9 0.01 0.01 0.01 0.00 0.00 0.00 0.05 0.04 0.04 4 8 -0.00 0.06 0.01 -0.00 0.01 0.00 0.00 -0.03 -0.00 5 1 0.05 -0.17 -0.03 0.01 -0.03 -0.01 -0.03 0.14 -0.05 6 7 -0.00 0.02 0.02 0.01 -0.10 -0.01 0.00 0.00 -0.00 7 7 -0.00 -0.03 0.03 0.00 0.00 -0.02 0.00 0.01 -0.01 8 7 -0.00 0.09 -0.04 0.01 -0.01 -0.07 0.00 -0.02 0.02 9 7 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.01 -0.03 0.04 0.01 0.17 -0.08 0.00 -0.00 -0.00 12 6 0.01 -0.08 -0.02 -0.02 -0.13 0.07 -0.00 0.03 0.00 13 6 0.02 0.03 0.00 -0.00 0.01 0.05 -0.01 -0.01 -0.01 14 6 0.02 -0.12 -0.09 0.01 -0.01 -0.02 0.01 0.05 0.04 15 6 -0.03 0.00 -0.02 -0.01 0.00 -0.00 -0.03 -0.01 -0.04 16 6 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.04 0.02 17 6 -0.02 -0.02 -0.02 -0.00 -0.01 -0.01 -0.05 -0.04 -0.06 18 6 -0.00 0.01 -0.00 0.00 0.00 0.00 0.04 -0.00 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 20 6 -0.02 -0.02 -0.02 -0.01 -0.00 -0.01 -0.14 -0.10 -0.14 21 6 -0.01 0.06 0.03 -0.00 0.01 0.00 -0.00 -0.01 0.00 22 6 0.00 -0.04 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 23 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.02 -0.01 0.05 -0.05 0.65 0.12 0.01 -0.04 -0.02 33 1 0.06 -0.26 -0.30 -0.12 0.20 0.62 -0.01 0.06 0.04 34 1 0.19 -0.00 0.29 0.04 -0.00 0.06 0.36 0.03 0.52 35 1 0.05 0.14 0.04 0.02 0.05 0.02 0.23 0.52 0.24 36 1 -0.02 0.04 0.25 -0.00 0.01 0.04 0.06 0.01 -0.23 37 1 0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.03 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.04 39 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.02 40 1 -0.01 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 41 1 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 -0.39 0.07 0.47 -0.12 0.02 0.17 0.08 -0.02 -0.14 43 1 0.26 -0.09 -0.29 0.01 0.01 0.03 -0.09 -0.00 0.07 79 80 81 A A A Frequencies -- 1209.6377 1216.5228 1240.4497 Red. masses -- 1.2220 1.5065 3.2908 Frc consts -- 1.0535 1.3136 2.9834 IR Inten -- 6.5837 4.7782 89.5555 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 2 9 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 5 1 -0.00 0.01 -0.00 -0.02 0.16 -0.06 0.01 -0.02 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 7 7 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.02 8 7 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.02 -0.01 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 10 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.03 -0.04 -0.11 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 12 6 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 14 6 0.00 -0.00 -0.01 0.01 -0.03 0.02 0.00 -0.04 -0.03 15 6 -0.00 -0.00 -0.00 -0.06 -0.03 -0.07 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 18 6 -0.00 0.00 -0.00 -0.05 0.02 -0.06 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.06 0.05 -0.01 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.06 -0.07 0.07 0.01 0.01 0.00 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 0.02 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.03 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 25 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.02 -0.08 26 6 0.01 0.02 -0.04 -0.00 -0.00 0.00 0.03 -0.10 -0.09 27 6 -0.01 0.03 0.02 -0.00 -0.00 0.00 -0.02 0.02 0.09 28 6 0.02 -0.03 -0.09 -0.00 0.00 0.01 -0.08 0.12 0.30 29 6 -0.01 -0.02 0.03 -0.00 0.00 0.00 -0.02 0.04 0.08 30 6 0.00 -0.04 0.01 0.00 0.00 -0.00 0.03 0.02 -0.12 31 6 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.01 -0.02 -0.04 32 1 0.00 -0.00 -0.00 0.01 -0.04 -0.03 0.02 -0.15 -0.07 33 1 -0.00 0.00 0.00 -0.02 0.06 0.06 -0.03 0.09 0.14 34 1 0.02 0.00 0.02 0.40 0.01 0.57 -0.02 -0.00 -0.02 35 1 0.00 0.00 0.00 -0.29 -0.52 -0.23 0.04 0.09 0.03 36 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.03 -0.09 37 1 -0.01 0.05 0.05 0.01 -0.02 -0.03 0.08 -0.20 -0.27 38 1 0.08 0.08 -0.39 -0.00 -0.00 0.01 0.12 -0.05 -0.50 39 1 -0.14 0.50 0.40 0.00 -0.01 -0.01 -0.02 -0.00 0.10 40 1 -0.11 -0.11 0.49 0.00 0.00 -0.00 -0.00 0.07 -0.01 41 1 0.07 -0.28 -0.18 0.00 0.00 -0.00 0.13 -0.34 -0.42 42 1 0.00 0.00 -0.00 0.10 -0.02 -0.07 0.05 0.01 -0.01 43 1 -0.01 0.00 0.01 -0.05 0.01 0.05 -0.07 -0.01 0.05 82 83 84 A A A Frequencies -- 1244.4239 1252.6501 1253.3162 Red. masses -- 1.5998 2.1144 2.8738 Frc consts -- 1.4596 1.9548 2.6596 IR Inten -- 14.0276 29.7697 225.1856 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 2 9 -0.01 -0.01 -0.01 0.03 0.03 0.03 0.06 0.06 0.06 3 9 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 4 8 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.00 5 1 -0.02 0.08 -0.01 0.01 -0.06 -0.00 0.02 -0.09 0.00 6 7 -0.01 -0.08 0.06 0.00 0.01 -0.01 -0.00 -0.06 0.03 7 7 0.02 -0.01 -0.08 -0.00 -0.00 0.01 0.01 0.02 -0.07 8 7 -0.01 0.05 0.06 0.01 0.00 -0.01 -0.02 -0.02 0.08 9 7 0.00 -0.01 -0.00 0.01 -0.03 -0.02 -0.00 0.01 0.01 10 7 0.01 -0.01 -0.02 0.01 -0.01 -0.02 -0.00 0.00 0.01 11 6 -0.00 0.03 0.01 -0.00 -0.00 0.00 0.00 0.02 -0.00 12 6 0.00 0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.05 0.01 13 6 0.01 -0.04 -0.03 -0.01 0.00 0.00 0.01 0.01 -0.04 14 6 -0.00 0.07 0.03 -0.01 0.02 0.02 -0.02 -0.06 -0.03 15 6 -0.02 0.01 -0.02 0.03 -0.02 0.04 0.08 -0.05 0.08 16 6 0.00 0.01 0.00 -0.02 -0.02 -0.02 -0.03 -0.03 -0.03 17 6 0.02 0.03 0.03 -0.06 -0.06 -0.06 -0.11 -0.14 -0.12 18 6 0.01 0.01 0.01 -0.03 -0.02 -0.03 -0.06 -0.03 -0.05 19 6 0.01 -0.02 0.01 -0.01 0.05 -0.01 -0.02 0.10 -0.03 20 6 -0.02 -0.03 -0.02 0.04 0.01 0.05 0.10 0.06 0.10 21 6 0.00 -0.03 -0.01 -0.00 -0.05 -0.00 0.00 0.02 -0.00 22 6 0.00 0.03 -0.00 0.01 0.09 -0.04 -0.00 -0.02 0.01 23 6 0.00 -0.01 -0.01 0.02 -0.08 -0.09 -0.01 0.04 0.04 24 6 0.00 0.00 -0.01 0.01 -0.02 -0.05 -0.01 -0.00 0.03 25 6 -0.00 0.01 0.01 -0.04 0.07 0.14 0.02 -0.03 -0.06 26 6 0.01 -0.02 -0.01 0.00 -0.02 -0.00 -0.00 0.01 0.01 27 6 -0.00 0.01 0.01 0.00 0.02 -0.03 -0.00 -0.01 0.01 28 6 -0.02 0.02 0.06 -0.02 0.02 0.06 0.01 -0.01 -0.04 29 6 -0.00 -0.00 0.01 0.01 -0.05 -0.01 -0.00 0.02 0.00 30 6 0.00 0.00 -0.01 -0.01 0.02 0.02 0.00 -0.01 -0.00 31 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 32 1 -0.08 0.59 0.27 0.01 -0.07 -0.03 -0.04 0.36 0.14 33 1 0.11 -0.33 -0.54 -0.01 0.03 0.06 0.06 -0.14 -0.30 34 1 0.01 0.01 0.01 0.05 -0.02 0.07 0.03 -0.05 0.05 35 1 -0.06 -0.18 -0.05 0.05 0.21 0.06 0.14 0.49 0.12 36 1 -0.00 -0.03 -0.02 -0.09 -0.09 0.36 -0.01 0.02 0.01 37 1 -0.02 0.05 0.08 -0.14 0.38 0.53 0.07 -0.17 -0.26 38 1 0.03 -0.00 -0.12 0.04 0.03 -0.25 -0.02 -0.01 0.13 39 1 -0.00 0.00 0.01 0.02 -0.02 -0.06 -0.00 -0.00 0.01 40 1 0.01 0.01 -0.06 0.07 -0.00 -0.29 -0.03 -0.00 0.13 41 1 0.03 -0.10 -0.09 0.06 -0.22 -0.17 -0.03 0.13 0.10 42 1 -0.07 -0.02 -0.06 -0.02 0.00 0.03 0.24 -0.03 -0.19 43 1 0.09 0.03 -0.04 0.05 0.00 -0.04 -0.16 0.01 0.11 85 86 87 A A A Frequencies -- 1278.0251 1291.5521 1306.6974 Red. masses -- 3.5302 3.3240 1.6340 Frc consts -- 3.3973 3.2669 1.6438 IR Inten -- 163.0712 232.3997 68.3239 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 2 9 0.02 0.02 0.02 0.02 0.02 0.02 0.01 0.01 0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.06 -0.00 -0.04 -0.05 -0.01 0.06 -0.03 0.00 5 1 -0.03 0.10 -0.01 0.07 -0.56 -0.04 -0.11 0.72 0.05 6 7 -0.00 0.04 0.01 -0.00 0.03 0.00 -0.00 0.02 0.01 7 7 -0.01 -0.04 0.04 -0.01 -0.03 0.03 -0.00 -0.02 0.01 8 7 0.03 0.07 -0.08 0.02 0.06 -0.06 0.01 0.05 -0.06 9 7 0.02 -0.13 -0.06 -0.02 0.11 0.07 -0.00 0.01 0.01 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.02 12 6 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 -0.03 -0.01 13 6 -0.01 -0.04 0.03 -0.04 -0.03 0.02 0.02 -0.02 0.03 14 6 -0.03 0.19 0.03 0.05 0.24 0.11 -0.12 0.02 -0.04 15 6 0.03 -0.01 0.03 0.04 0.01 0.04 0.02 -0.00 0.02 16 6 -0.02 -0.01 -0.02 -0.03 -0.01 -0.04 0.01 -0.01 0.01 17 6 -0.04 -0.04 -0.04 -0.05 -0.06 -0.05 -0.01 -0.02 -0.01 18 6 -0.02 -0.00 -0.02 -0.02 0.01 -0.02 -0.02 -0.01 -0.03 19 6 0.00 0.03 0.00 0.01 0.05 0.01 0.01 0.02 0.01 20 6 0.02 -0.03 0.03 0.03 -0.05 0.03 0.03 0.02 0.03 21 6 -0.01 -0.14 0.01 0.04 -0.00 -0.12 0.00 0.04 0.04 22 6 -0.01 0.23 0.02 0.02 -0.14 -0.06 -0.01 -0.08 0.03 23 6 -0.03 0.01 0.10 0.00 0.06 -0.01 0.01 -0.03 -0.02 24 6 -0.00 0.13 0.01 -0.01 -0.12 0.06 0.01 0.01 -0.02 25 6 0.02 0.03 -0.10 0.01 -0.09 0.00 -0.01 0.01 0.02 26 6 -0.00 -0.01 0.02 0.01 0.02 -0.03 0.00 -0.00 0.00 27 6 -0.00 -0.03 0.01 -0.01 0.02 0.02 0.00 0.00 -0.00 28 6 0.01 0.01 -0.03 -0.00 -0.01 0.02 -0.00 -0.00 0.00 29 6 -0.01 0.01 0.02 0.00 0.03 -0.01 0.00 -0.01 -0.00 30 6 0.01 -0.04 -0.01 0.00 0.02 -0.02 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.09 -0.00 0.00 -0.08 -0.01 -0.01 0.02 0.04 33 1 0.00 -0.02 0.05 0.00 -0.01 0.05 -0.00 -0.03 -0.00 34 1 0.02 -0.01 0.03 0.01 -0.01 0.00 -0.06 -0.01 -0.06 35 1 -0.02 0.02 -0.00 -0.05 -0.10 -0.07 0.00 0.09 0.02 36 1 -0.07 -0.16 0.19 0.06 0.03 -0.40 0.14 0.11 -0.55 37 1 0.10 -0.38 -0.41 -0.01 0.12 0.05 -0.02 0.06 0.09 38 1 -0.06 -0.07 0.33 0.05 0.05 -0.24 -0.00 -0.00 0.01 39 1 -0.01 0.01 0.04 0.00 -0.01 -0.01 -0.00 0.01 0.00 40 1 -0.02 -0.00 0.10 -0.03 0.01 0.12 0.01 0.00 -0.05 41 1 0.01 -0.05 -0.01 -0.04 0.19 0.12 0.01 -0.05 -0.03 42 1 -0.32 0.02 0.17 -0.24 0.00 0.15 -0.08 0.01 -0.00 43 1 0.28 0.05 -0.14 0.20 0.07 -0.10 0.17 0.04 -0.04 88 89 90 A A A Frequencies -- 1326.3302 1332.9543 1339.9314 Red. masses -- 1.6478 2.7325 1.9961 Frc consts -- 1.7079 2.8605 2.1115 IR Inten -- 63.0888 4.0295 108.9357 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.04 -0.02 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.01 5 1 -0.07 0.50 0.02 0.00 -0.01 -0.01 -0.02 0.15 0.01 6 7 -0.00 -0.02 0.00 0.00 0.17 -0.03 0.00 0.04 -0.01 7 7 -0.00 0.00 0.02 0.03 -0.02 -0.15 0.01 -0.00 -0.04 8 7 0.00 0.01 0.01 0.01 -0.02 -0.10 0.01 -0.01 -0.01 9 7 -0.01 0.03 0.02 0.01 0.00 -0.04 -0.03 0.03 0.11 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.01 0.02 -0.03 -0.04 -0.16 0.20 -0.01 -0.04 0.05 12 6 0.00 -0.00 -0.00 -0.00 -0.03 0.02 -0.00 -0.01 0.01 13 6 0.01 -0.00 0.00 0.02 0.01 0.03 -0.01 0.00 0.02 14 6 -0.10 -0.03 0.04 0.01 -0.02 0.01 -0.04 -0.02 0.06 15 6 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 16 6 0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.01 17 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 18 6 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 19 6 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 21 6 0.02 -0.02 -0.06 -0.00 -0.01 0.01 0.02 0.00 -0.07 22 6 0.02 0.04 -0.09 -0.00 0.03 0.01 0.03 -0.03 -0.12 23 6 -0.01 0.04 0.03 -0.00 0.02 0.01 -0.00 0.00 0.00 24 6 -0.01 -0.06 0.04 0.00 -0.03 0.00 -0.01 0.02 0.04 25 6 0.00 -0.10 0.02 -0.00 -0.03 0.03 0.02 0.01 -0.07 26 6 0.00 0.01 -0.01 -0.00 0.00 0.02 0.02 0.02 -0.07 27 6 -0.01 0.02 0.02 -0.00 0.01 0.00 -0.00 0.00 0.01 28 6 -0.00 0.03 0.00 -0.00 0.04 -0.01 -0.00 -0.13 0.05 29 6 0.00 0.02 -0.02 0.00 -0.00 -0.01 -0.00 0.03 0.01 30 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.01 0.04 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 32 1 0.02 -0.08 -0.08 -0.12 0.43 0.49 -0.03 0.10 0.11 33 1 -0.00 -0.00 -0.01 -0.05 0.10 0.21 -0.02 0.03 0.07 34 1 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.01 35 1 0.03 0.07 0.04 0.01 -0.00 0.00 0.01 0.03 0.03 36 1 -0.14 -0.09 0.51 -0.02 -0.02 0.09 -0.09 -0.05 0.31 37 1 0.01 0.00 -0.03 0.01 0.00 -0.02 -0.00 -0.00 -0.01 38 1 0.07 0.06 -0.32 0.05 0.04 -0.23 -0.11 -0.07 0.48 39 1 0.05 -0.16 -0.13 0.04 -0.14 -0.12 -0.11 0.37 0.30 40 1 -0.07 -0.03 0.28 -0.04 -0.04 0.17 0.08 0.10 -0.37 41 1 -0.07 0.26 0.19 -0.04 0.14 0.11 0.07 -0.23 -0.20 42 1 0.01 -0.00 -0.03 -0.02 0.02 -0.00 0.07 -0.01 -0.03 43 1 0.13 -0.02 -0.11 -0.29 0.03 0.32 0.06 0.01 -0.04 91 92 93 A A A Frequencies -- 1361.6675 1371.3287 1383.6845 Red. masses -- 3.0266 2.0616 5.9441 Frc consts -- 3.3064 2.2842 6.7052 IR Inten -- 585.2104 9.9929 194.5802 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 4 8 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.03 0.02 -0.00 5 1 0.01 -0.10 0.01 0.01 -0.04 0.01 0.05 -0.32 -0.02 6 7 0.01 0.03 -0.04 0.01 0.03 -0.06 -0.01 -0.02 0.05 7 7 0.01 0.02 -0.04 0.01 0.03 -0.04 -0.01 -0.02 0.04 8 7 0.01 -0.04 0.04 0.01 -0.05 0.07 0.02 0.05 -0.09 9 7 -0.04 -0.03 0.16 0.02 -0.01 -0.08 -0.01 -0.06 0.03 10 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.03 0.02 -0.00 -0.03 0.01 0.00 0.01 -0.00 12 6 -0.01 -0.01 0.04 -0.01 -0.01 0.06 0.01 -0.01 -0.03 13 6 -0.09 0.01 0.04 -0.10 0.01 0.04 -0.07 -0.01 0.07 14 6 0.01 -0.00 0.00 0.01 0.01 -0.07 0.06 0.03 -0.03 15 6 -0.01 0.01 -0.00 -0.00 0.03 0.00 -0.01 -0.21 0.01 16 6 -0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.07 -0.07 0.09 17 6 0.00 0.01 -0.00 0.02 -0.04 0.02 -0.10 0.27 -0.11 18 6 -0.00 -0.01 -0.01 0.00 0.03 0.01 -0.01 -0.17 -0.02 19 6 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.08 -0.05 0.10 20 6 0.00 0.00 0.01 0.00 -0.05 0.01 -0.03 0.28 -0.06 21 6 0.01 0.01 -0.03 -0.01 -0.01 0.04 -0.02 -0.02 0.05 22 6 0.03 -0.06 -0.10 -0.02 0.04 0.06 0.01 0.02 -0.02 23 6 0.01 -0.08 -0.03 -0.01 0.02 0.02 0.00 -0.06 0.00 24 6 0.00 0.15 -0.02 0.00 -0.04 -0.01 0.00 0.15 -0.04 25 6 0.01 0.10 -0.08 -0.01 -0.08 0.05 -0.00 -0.14 0.05 26 6 -0.01 -0.05 0.05 0.00 0.03 -0.03 0.02 0.02 -0.09 27 6 0.00 -0.07 0.02 -0.01 0.05 0.01 -0.03 0.10 0.07 28 6 -0.00 0.19 -0.05 0.00 -0.10 0.03 -0.00 -0.11 0.04 29 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.03 0.04 -0.12 30 6 0.02 -0.10 -0.04 -0.01 0.05 0.02 -0.02 0.06 0.05 31 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 32 1 -0.03 0.08 0.07 -0.02 0.08 0.06 0.00 0.01 -0.00 33 1 -0.01 0.00 0.06 -0.01 -0.01 0.08 0.03 -0.05 -0.11 34 1 -0.00 -0.01 0.00 -0.03 0.02 -0.02 0.17 -0.09 0.21 35 1 -0.01 0.02 0.02 0.00 0.01 -0.01 0.04 -0.03 0.05 36 1 0.00 0.01 -0.02 0.01 0.01 -0.07 0.08 0.00 -0.21 37 1 -0.05 0.07 0.19 0.02 -0.04 -0.08 -0.01 -0.03 0.06 38 1 0.01 -0.05 -0.03 0.01 0.03 -0.06 0.02 0.02 -0.10 39 1 0.04 -0.22 -0.09 -0.00 0.04 -0.01 0.04 -0.11 -0.10 40 1 -0.07 -0.09 0.33 0.02 0.03 -0.08 -0.04 -0.02 0.18 41 1 -0.03 0.06 0.09 -0.00 0.02 -0.01 -0.03 0.09 0.07 42 1 0.36 -0.08 -0.08 0.38 -0.09 -0.06 0.35 -0.07 -0.20 43 1 0.50 0.05 -0.40 0.65 0.06 -0.53 0.11 0.14 0.05 94 95 96 A A A Frequencies -- 1388.7526 1389.9766 1424.4653 Red. masses -- 3.6347 3.7447 3.8674 Frc consts -- 4.1302 4.2626 4.6235 IR Inten -- 163.1886 651.3180 71.6998 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 2 9 0.01 -0.00 0.01 0.00 0.01 0.01 -0.02 0.01 -0.03 3 9 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 4 8 0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 5 1 -0.02 0.09 -0.00 -0.01 0.05 0.02 0.01 -0.13 0.01 6 7 0.03 0.04 -0.13 0.01 0.01 -0.07 -0.00 -0.00 0.01 7 7 0.01 0.05 -0.07 0.01 0.03 -0.04 0.00 -0.01 -0.01 8 7 -0.04 -0.09 0.20 -0.04 -0.06 0.12 -0.00 -0.01 0.01 9 7 0.01 0.03 -0.05 -0.02 -0.08 0.09 0.00 -0.00 -0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 -0.04 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 12 6 -0.02 -0.00 0.10 -0.01 0.02 0.05 0.00 0.00 -0.01 13 6 0.07 0.00 -0.11 0.10 0.01 -0.11 -0.00 -0.01 -0.01 14 6 -0.03 0.08 0.01 -0.00 0.00 0.02 0.06 0.03 0.03 15 6 0.01 -0.11 0.02 0.02 0.10 0.01 -0.17 -0.06 -0.18 16 6 0.04 -0.04 0.06 -0.03 -0.01 -0.03 0.11 0.12 0.12 17 6 -0.07 0.12 -0.08 0.01 -0.07 0.01 0.10 -0.05 0.11 18 6 -0.01 -0.09 -0.01 -0.01 0.05 -0.01 -0.15 -0.17 -0.16 19 6 0.06 -0.01 0.06 -0.00 -0.00 -0.00 0.09 0.13 0.09 20 6 -0.02 0.13 -0.04 0.02 -0.06 0.03 0.05 -0.08 0.06 21 6 0.01 -0.00 -0.02 -0.02 -0.00 0.03 0.00 -0.00 -0.01 22 6 -0.01 -0.00 0.04 0.01 -0.01 -0.05 -0.01 -0.00 0.02 23 6 -0.00 0.04 0.00 0.01 -0.10 -0.01 0.00 -0.01 -0.00 24 6 -0.00 -0.10 0.02 0.00 0.23 -0.04 -0.00 0.01 0.00 25 6 -0.00 0.06 -0.01 0.00 -0.13 0.03 0.00 -0.00 -0.00 26 6 -0.01 -0.00 0.04 0.02 0.01 -0.10 0.00 -0.00 -0.00 27 6 0.01 -0.04 -0.04 -0.03 0.10 0.09 -0.00 0.00 0.00 28 6 0.00 0.04 -0.02 -0.00 -0.08 0.04 -0.00 -0.00 0.00 29 6 -0.01 -0.01 0.06 0.03 0.03 -0.13 0.00 0.00 -0.01 30 6 0.01 -0.02 -0.02 -0.02 0.05 0.05 -0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 -0.02 -0.00 33 1 -0.04 0.04 0.20 -0.02 0.04 0.10 -0.00 0.03 0.02 34 1 0.05 -0.04 0.05 -0.06 -0.01 -0.07 -0.27 0.17 -0.36 35 1 0.01 -0.05 0.00 -0.05 -0.03 -0.02 0.10 0.64 0.21 36 1 0.03 0.00 -0.07 0.05 0.02 -0.16 0.01 0.00 -0.04 37 1 0.01 0.01 -0.06 -0.03 -0.01 0.13 -0.00 0.00 0.01 38 1 -0.00 0.00 0.02 0.01 -0.00 -0.06 -0.00 -0.00 0.00 39 1 -0.02 0.07 0.05 0.04 -0.17 -0.12 0.00 -0.01 -0.00 40 1 0.03 0.02 -0.12 -0.07 -0.04 0.28 -0.00 -0.00 0.01 41 1 0.01 -0.04 -0.04 -0.03 0.08 0.08 0.00 -0.00 -0.00 42 1 -0.58 0.08 0.45 -0.55 0.11 0.34 -0.03 -0.02 0.13 43 1 0.11 -0.18 -0.32 -0.26 -0.18 0.02 0.02 0.08 0.05 97 98 99 A A A Frequencies -- 1433.0543 1457.4573 1463.4859 Red. masses -- 4.1785 2.8569 3.3503 Frc consts -- 5.0559 3.5755 4.2277 IR Inten -- 21.1084 288.9099 176.0459 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.03 0.03 0.03 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 -0.03 -0.00 0.00 -0.02 0.04 -0.00 0.02 -0.00 6 7 0.04 0.06 -0.19 -0.00 -0.01 0.02 -0.00 0.00 0.00 7 7 -0.04 0.09 0.18 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.00 0.16 -0.03 0.02 -0.04 -0.04 0.00 0.00 -0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 -0.03 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.05 -0.19 -0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.05 -0.10 0.27 -0.00 0.03 0.00 0.00 -0.00 -0.00 13 6 0.02 -0.04 0.00 -0.00 0.04 0.08 -0.00 0.00 0.01 14 6 0.01 -0.01 0.02 0.01 -0.04 -0.02 -0.01 0.00 0.00 15 6 -0.01 -0.01 -0.02 0.01 0.13 0.01 0.00 -0.00 0.00 16 6 0.00 0.01 0.00 0.07 -0.04 0.08 0.01 0.00 0.01 17 6 0.01 -0.01 0.02 -0.10 -0.10 -0.12 -0.02 -0.01 -0.02 18 6 -0.01 -0.01 -0.01 -0.05 0.03 -0.05 -0.00 0.01 0.00 19 6 -0.00 0.01 -0.01 0.16 -0.01 0.17 0.01 0.00 0.01 20 6 0.01 -0.01 0.01 -0.10 -0.03 -0.11 -0.01 0.00 -0.02 21 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.04 22 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.04 23 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.05 0.01 24 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.13 0.01 25 6 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.12 -0.04 26 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.05 -0.08 -0.16 27 6 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.05 0.04 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.12 -0.06 29 6 0.00 0.00 -0.00 -0.00 0.01 0.02 0.05 -0.10 -0.15 30 6 0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.05 0.07 0.20 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 32 1 -0.01 0.33 0.03 -0.01 0.05 0.02 -0.00 -0.00 0.00 33 1 0.06 -0.46 -0.24 0.01 0.00 -0.05 -0.00 0.00 0.01 34 1 -0.00 0.02 -0.01 -0.29 -0.03 -0.39 -0.03 0.00 -0.04 35 1 0.01 0.05 0.02 -0.16 -0.21 -0.15 -0.01 -0.04 -0.02 36 1 -0.01 -0.01 0.03 -0.03 -0.00 0.10 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.00 -0.08 38 1 -0.00 -0.00 0.00 0.01 0.02 -0.03 -0.08 -0.19 0.39 39 1 -0.00 -0.00 0.00 -0.01 0.05 0.02 0.08 -0.41 -0.16 40 1 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.05 -0.21 0.28 41 1 -0.00 0.00 0.00 -0.01 0.05 0.02 0.08 -0.44 -0.18 42 1 0.07 0.01 -0.46 -0.15 0.14 -0.42 -0.01 0.01 -0.08 43 1 -0.27 -0.08 0.19 -0.08 -0.43 -0.27 0.01 -0.05 -0.05 100 101 102 A A A Frequencies -- 1471.4401 1493.7742 1501.5083 Red. masses -- 1.4776 4.4885 3.3613 Frc consts -- 1.8850 5.9009 4.4649 IR Inten -- 55.2542 293.0810 37.6121 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.03 0.02 0.00 0.00 -0.00 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 0.02 -0.06 7 7 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.03 -0.11 -0.11 8 7 -0.02 0.06 0.04 -0.00 0.02 0.01 -0.05 0.24 0.18 9 7 0.00 0.00 -0.00 0.05 0.05 -0.20 -0.00 -0.01 0.01 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.02 0.11 0.10 12 6 0.00 -0.04 0.00 0.00 -0.01 -0.00 0.02 -0.19 -0.06 13 6 -0.02 -0.04 -0.09 -0.00 -0.00 0.00 0.01 -0.05 -0.01 14 6 -0.02 -0.02 -0.00 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.05 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.03 -0.02 0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 17 6 -0.04 -0.04 -0.05 0.01 0.02 0.01 0.00 0.00 0.00 18 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 6 0.05 -0.01 0.06 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.05 -0.01 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 0.02 -0.03 0.00 0.01 -0.01 22 6 -0.00 0.00 0.00 -0.03 0.00 0.09 -0.01 -0.01 0.02 23 6 0.00 -0.00 -0.00 0.04 -0.16 -0.15 -0.00 0.00 0.00 24 6 -0.00 0.00 0.00 -0.09 0.07 0.36 0.01 0.01 -0.03 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.05 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.03 0.03 -0.12 -0.00 -0.00 0.01 27 6 -0.00 -0.00 0.00 0.00 -0.08 0.02 0.00 0.01 -0.00 28 6 -0.00 0.00 0.00 -0.03 0.04 0.09 0.00 -0.01 -0.00 29 6 0.00 0.00 -0.00 0.01 0.06 -0.05 -0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 0.02 -0.10 -0.05 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.01 -0.04 -0.02 0.00 -0.02 -0.00 0.03 -0.33 -0.09 33 1 -0.01 -0.02 0.04 -0.00 0.00 0.02 -0.07 0.00 0.31 34 1 -0.11 -0.01 -0.14 0.03 -0.01 0.05 -0.00 -0.00 0.00 35 1 -0.06 -0.11 -0.07 0.02 0.02 0.01 0.00 0.01 0.00 36 1 -0.01 -0.00 0.06 -0.02 0.02 0.06 -0.01 0.01 0.04 37 1 -0.00 0.00 0.00 -0.11 0.23 0.40 0.00 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.08 -0.04 0.35 0.01 0.01 -0.04 39 1 -0.00 0.00 0.00 -0.08 0.20 0.26 0.00 -0.01 -0.02 40 1 -0.00 -0.00 0.00 -0.09 -0.01 0.35 0.01 0.01 -0.02 41 1 -0.00 0.00 0.00 -0.06 0.20 0.20 0.00 -0.00 -0.01 42 1 0.38 -0.21 0.46 0.02 -0.00 -0.05 0.06 0.03 -0.70 43 1 0.10 0.59 0.38 0.00 -0.01 -0.01 -0.15 -0.25 -0.05 103 104 105 A A A Frequencies -- 1562.2376 1577.4617 1581.3834 Red. masses -- 3.4509 5.9919 6.7335 Frc consts -- 4.9622 8.7848 9.9213 IR Inten -- 51.5231 243.1568 1286.1682 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.01 3 9 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 5 1 0.00 -0.02 0.00 -0.01 0.04 -0.01 0.00 0.00 0.01 6 7 0.00 -0.00 -0.01 -0.02 0.03 0.08 0.03 -0.04 -0.11 7 7 0.00 -0.01 -0.01 -0.01 0.05 0.05 0.01 -0.07 -0.06 8 7 -0.00 0.01 0.00 -0.01 0.01 0.04 0.02 -0.01 -0.08 9 7 -0.01 0.02 0.04 -0.01 -0.04 0.03 0.00 0.05 -0.02 10 7 0.01 -0.01 -0.03 0.00 -0.01 -0.02 -0.00 0.00 0.00 11 6 -0.00 0.02 0.01 0.02 -0.11 -0.08 -0.03 0.15 0.11 12 6 -0.00 -0.00 0.01 0.03 -0.04 -0.12 -0.04 0.06 0.18 13 6 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.01 14 6 0.02 0.00 -0.03 -0.03 -0.02 0.03 0.01 -0.04 -0.05 15 6 -0.02 -0.04 -0.02 0.08 0.21 0.07 0.09 0.27 0.08 16 6 0.01 0.03 0.01 -0.04 -0.12 -0.05 -0.07 -0.13 -0.08 17 6 0.01 -0.06 0.01 -0.01 0.24 -0.02 0.01 0.24 0.00 18 6 0.00 0.04 0.00 -0.04 -0.20 -0.04 -0.06 -0.23 -0.07 19 6 0.01 -0.01 0.01 0.01 0.07 0.01 0.04 0.07 0.04 20 6 -0.00 0.03 -0.01 0.00 -0.17 0.03 -0.01 -0.18 0.02 21 6 -0.05 -0.05 0.15 0.06 0.07 -0.20 -0.07 -0.06 0.20 22 6 0.04 0.05 -0.14 -0.06 -0.06 0.20 0.06 0.07 -0.20 23 6 -0.01 0.06 0.04 -0.01 0.03 0.03 -0.01 0.03 0.02 24 6 0.03 -0.10 -0.10 0.05 0.01 -0.17 -0.02 -0.09 0.09 25 6 -0.05 0.08 0.17 -0.03 0.07 0.11 0.01 -0.04 -0.03 26 6 0.02 0.06 -0.11 0.00 0.02 -0.02 0.00 0.00 -0.02 27 6 0.02 -0.12 -0.05 0.01 -0.04 -0.04 -0.01 -0.00 0.02 28 6 -0.04 0.05 0.14 -0.02 -0.02 0.10 0.01 0.04 -0.05 29 6 0.03 0.05 -0.13 0.02 0.05 -0.10 -0.01 -0.03 0.06 30 6 0.02 -0.11 -0.03 0.01 -0.08 -0.01 -0.01 0.04 0.01 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.01 -0.04 -0.01 -0.03 0.25 0.07 0.04 -0.34 -0.10 33 1 0.00 -0.02 -0.01 -0.04 0.16 0.16 0.06 -0.23 -0.25 34 1 -0.02 0.03 -0.03 0.07 -0.13 0.12 0.08 -0.15 0.14 35 1 -0.02 -0.03 -0.03 0.08 0.16 0.14 0.07 0.21 0.17 36 1 0.07 -0.02 -0.21 -0.11 0.03 0.31 0.07 -0.02 -0.22 37 1 0.03 -0.05 -0.11 0.03 -0.09 -0.14 -0.01 0.03 0.03 38 1 -0.10 -0.03 0.45 -0.04 -0.01 0.18 0.00 -0.00 -0.01 39 1 -0.09 0.28 0.28 -0.04 0.15 0.12 0.01 -0.06 -0.02 40 1 -0.10 -0.03 0.41 -0.06 -0.01 0.25 0.03 -0.01 -0.12 41 1 -0.09 0.25 0.28 -0.06 0.15 0.18 0.03 -0.07 -0.09 42 1 -0.02 0.01 -0.01 0.05 -0.01 -0.00 0.05 -0.02 0.04 43 1 -0.02 -0.02 0.01 0.04 0.02 -0.04 -0.06 0.06 0.11 106 107 108 A A A Frequencies -- 1584.1531 1628.6067 1644.4442 Red. masses -- 5.1027 7.0546 7.8616 Frc consts -- 7.5447 11.0244 12.5256 IR Inten -- 91.3170 0.9918 140.2721 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.04 -0.06 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.10 -0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.04 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.04 0.02 -0.00 0.04 -0.00 -0.00 0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.04 0.20 0.16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.06 0.10 0.26 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.00 0.04 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.03 0.02 0.05 0.01 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.01 -0.05 -0.01 0.01 0.01 0.01 -0.13 0.05 -0.14 16 6 0.03 0.02 0.03 -0.01 -0.00 -0.01 0.28 -0.08 0.33 17 6 -0.01 -0.02 -0.01 0.01 0.00 0.01 -0.21 0.16 -0.26 18 6 0.02 0.04 0.02 -0.01 -0.01 -0.01 0.14 0.05 0.15 19 6 -0.02 -0.01 -0.02 0.01 0.00 0.01 -0.23 0.04 -0.25 20 6 0.01 0.02 0.00 -0.01 0.00 -0.01 0.14 -0.21 0.17 21 6 0.07 0.06 -0.20 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 -0.06 -0.06 0.20 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.03 0.05 -0.10 -0.01 -0.09 0.07 -0.00 0.00 0.02 25 6 -0.02 0.05 0.04 0.01 0.36 -0.16 0.00 0.01 -0.01 26 6 -0.00 -0.00 0.01 -0.02 -0.19 0.17 -0.00 -0.01 0.00 27 6 0.01 -0.00 -0.03 -0.04 0.27 0.05 -0.00 0.01 0.00 28 6 -0.01 -0.03 0.06 0.01 -0.33 0.09 0.00 -0.01 -0.00 29 6 0.01 0.03 -0.06 0.02 0.16 -0.14 -0.00 0.00 -0.00 30 6 0.01 -0.05 -0.01 0.03 -0.24 -0.02 0.00 -0.01 -0.00 31 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 0.05 -0.47 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.09 -0.32 -0.37 -0.00 0.00 0.00 -0.00 0.01 0.01 34 1 -0.02 0.02 -0.03 0.01 -0.00 0.02 -0.33 -0.06 -0.42 35 1 0.00 -0.05 -0.03 0.00 0.02 0.00 0.01 -0.26 0.04 36 1 -0.09 0.02 0.26 0.03 -0.01 -0.08 0.02 0.01 -0.11 37 1 0.01 -0.04 -0.06 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 -0.01 -0.00 0.04 0.09 -0.13 -0.34 0.00 -0.00 -0.01 39 1 -0.01 0.07 0.03 0.10 -0.17 -0.34 0.00 -0.01 -0.01 40 1 -0.03 0.00 0.13 -0.07 0.11 0.23 -0.00 0.00 0.00 41 1 -0.03 0.07 0.09 -0.07 0.07 0.25 -0.00 0.00 0.00 42 1 0.01 -0.01 0.07 0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.01 0.06 0.09 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 109 110 111 A A A Frequencies -- 1680.8001 2362.8791 3125.3358 Red. masses -- 6.0999 12.6798 1.0648 Frc consts -- 10.1533 41.7106 6.1280 IR Inten -- 30.1166 229.6618 9.2916 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.15 -0.20 -0.53 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.08 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.05 0.05 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.08 -0.02 -0.30 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.08 0.17 0.25 -0.00 0.00 0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.20 0.27 0.73 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.01 0.02 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.07 0.14 -0.36 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.32 0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.32 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.06 -0.33 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.09 0.41 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.47 -0.51 0.57 112 113 114 A A A Frequencies -- 3162.1484 3217.8656 3234.5001 Red. masses -- 1.0884 1.1033 1.0889 Frc consts -- 6.4120 6.7307 6.7122 IR Inten -- 319.1998 1.3058 5.1063 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.05 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.04 -0.04 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.64 -0.47 0.60 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 0.76 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.39 0.46 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.13 0.02 41 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.05 0.06 42 1 -0.00 -0.00 -0.00 0.21 0.87 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.22 0.23 -0.26 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3237.9358 3246.1224 3246.4094 Red. masses -- 1.0898 1.0898 1.0907 Frc consts -- 6.7319 6.7659 6.7725 IR Inten -- 1.0662 28.3906 0.1790 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.05 0.00 -0.00 -0.07 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.00 -0.07 -0.01 -0.00 -0.05 -0.00 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.07 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.01 0.03 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 -0.01 -0.53 -0.01 0.02 0.85 0.02 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 0.01 0.84 0.09 0.00 0.52 0.06 37 1 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 38 1 0.01 -0.12 -0.02 -0.00 0.01 0.00 -0.00 0.00 0.00 39 1 0.01 0.07 -0.08 0.00 0.01 -0.01 0.00 0.00 -0.00 40 1 -0.10 0.82 0.13 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.07 -0.33 0.39 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.01 0.02 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3248.1714 3251.7089 3284.0725 Red. masses -- 1.0964 1.0960 1.0975 Frc consts -- 6.8155 6.8276 6.9741 IR Inten -- 9.9720 3.9902 6.0215 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.04 -0.08 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 -0.01 -0.04 0.05 -0.00 -0.01 0.01 -0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.01 -0.00 -0.01 0.05 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.01 0.01 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.19 -0.42 0.88 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.07 0.05 34 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.01 -0.04 0.03 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.07 0.60 0.08 -0.01 0.11 0.01 -0.00 0.00 0.00 39 1 0.10 0.49 -0.58 0.02 0.09 -0.10 0.00 0.00 -0.00 40 1 -0.01 0.08 0.01 0.06 -0.50 -0.08 0.00 -0.00 -0.00 41 1 0.02 0.10 -0.12 -0.11 -0.54 0.64 -0.00 -0.00 0.00 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3291.2782 3306.3378 3822.5616 Red. masses -- 1.0944 1.1005 1.0663 Frc consts -- 6.9845 7.0881 9.1799 IR Inten -- 43.1434 2.0558 62.0847 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.97 0.21 0.06 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.02 -0.04 0.07 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.09 0.84 -0.52 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.13 0.81 -0.56 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.07 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5730.84594******************** X -0.20776 -0.67971 0.70344 Y 0.01567 0.71673 0.69718 Z 0.97805 -0.15587 0.13826 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01511 0.00280 0.00265 Rotational constants (GHZ): 0.31492 0.05836 0.05519 Zero-point vibrational energy 802079.4 (Joules/Mol) 191.70157 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.63 23.76 41.46 44.94 63.37 (Kelvin) 64.33 84.99 90.97 123.60 150.31 183.48 199.90 221.52 236.85 250.76 273.32 317.97 344.40 395.52 410.26 422.92 448.74 495.65 519.00 546.16 567.78 576.62 583.07 638.73 648.27 663.99 697.62 720.96 770.38 783.24 804.65 817.41 821.30 837.10 856.66 869.28 913.52 946.15 961.48 965.59 972.67 1003.58 1009.70 1073.41 1077.47 1112.90 1137.47 1165.84 1178.23 1214.25 1222.43 1242.16 1251.43 1255.20 1265.74 1299.79 1305.42 1313.53 1347.56 1369.70 1406.87 1414.19 1442.34 1449.38 1484.15 1490.45 1502.22 1515.49 1583.49 1654.10 1694.07 1697.91 1707.27 1740.40 1750.30 1784.73 1790.45 1802.28 1803.24 1838.79 1858.26 1880.05 1908.29 1917.82 1927.86 1959.14 1973.04 1990.81 1998.11 1999.87 2049.49 2061.85 2096.96 2105.63 2117.07 2149.21 2160.34 2247.71 2269.62 2275.26 2279.24 2343.20 2365.99 2418.30 3399.66 4496.66 4549.63 4629.79 4653.72 4658.67 4670.45 4670.86 4673.39 4678.48 4725.05 4735.42 4757.08 5499.81 Zero-point correction= 0.305496 (Hartree/Particle) Thermal correction to Energy= 0.330521 Thermal correction to Enthalpy= 0.331465 Thermal correction to Gibbs Free Energy= 0.246091 Sum of electronic and zero-point Energies= -1753.242131 Sum of electronic and thermal Energies= -1753.217105 Sum of electronic and thermal Enthalpies= -1753.216161 Sum of electronic and thermal Free Energies= -1753.301536 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.405 95.327 179.686 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.003 Vibrational 205.628 89.365 98.679 Vibration 1 0.593 1.987 7.846 Vibration 2 0.593 1.986 7.014 Vibration 3 0.593 1.984 5.910 Vibration 4 0.594 1.983 5.749 Vibration 5 0.595 1.980 5.068 Vibration 6 0.595 1.980 5.038 Vibration 7 0.596 1.974 4.488 Vibration 8 0.597 1.972 4.354 Vibration 9 0.601 1.959 3.751 Vibration 10 0.605 1.946 3.369 Vibration 11 0.611 1.926 2.983 Vibration 12 0.615 1.914 2.818 Vibration 13 0.619 1.898 2.623 Vibration 14 0.623 1.886 2.496 Vibration 15 0.627 1.874 2.389 Vibration 16 0.633 1.854 2.228 Vibration 17 0.648 1.809 1.951 Vibration 18 0.657 1.780 1.808 Vibration 19 0.677 1.720 1.565 Vibration 20 0.683 1.701 1.503 Vibration 21 0.689 1.685 1.451 Vibration 22 0.700 1.651 1.352 Vibration 23 0.723 1.586 1.191 Vibration 24 0.735 1.553 1.119 Vibration 25 0.750 1.514 1.041 Vibration 26 0.762 1.482 0.983 Vibration 27 0.767 1.468 0.960 Vibration 28 0.770 1.459 0.944 Vibration 29 0.803 1.374 0.814 Vibration 30 0.809 1.360 0.794 Vibration 31 0.819 1.335 0.762 Vibration 32 0.841 1.284 0.697 Vibration 33 0.856 1.248 0.655 Vibration 34 0.890 1.172 0.575 Vibration 35 0.900 1.152 0.556 Vibration 36 0.915 1.119 0.525 Vibration 37 0.924 1.100 0.508 Vibration 38 0.927 1.094 0.503 Vibration 39 0.939 1.071 0.482 Vibration 40 0.953 1.042 0.458 Vibration 41 0.963 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.639949-113 -113.193854 -260.638482 Total V=0 0.211047D+28 27.324380 62.916710 Vib (Bot) 0.691459-129 -129.160234 -297.402429 Vib (Bot) 1 0.190691D+02 1.280331 2.948071 Vib (Bot) 2 0.125431D+02 1.098405 2.529171 Vib (Bot) 3 0.718634D+01 0.856507 1.972181 Vib (Bot) 4 0.662822D+01 0.821397 1.891337 Vib (Bot) 5 0.469593D+01 0.671721 1.546695 Vib (Bot) 6 0.462541D+01 0.665151 1.531566 Vib (Bot) 7 0.349639D+01 0.543620 1.251732 Vib (Bot) 8 0.326487D+01 0.513867 1.183221 Vib (Bot) 9 0.239498D+01 0.379302 0.873376 Vib (Bot) 10 0.196276D+01 0.292868 0.674354 Vib (Bot) 11 0.159957D+01 0.204003 0.469734 Vib (Bot) 12 0.146392D+01 0.165517 0.381117 Vib (Bot) 13 0.131546D+01 0.119076 0.274183 Vib (Bot) 14 0.122630D+01 0.088596 0.203999 Vib (Bot) 15 0.115463D+01 0.062443 0.143781 Vib (Bot) 16 0.105356D+01 0.022658 0.052172 Vib (Bot) 17 0.894674D+00 -0.048335 -0.111296 Vib (Bot) 18 0.819386D+00 -0.086512 -0.199200 Vib (Bot) 19 0.701251D+00 -0.154126 -0.354889 Vib (Bot) 20 0.672416D+00 -0.172362 -0.396877 Vib (Bot) 21 0.649178D+00 -0.187636 -0.432048 Vib (Bot) 22 0.605616D+00 -0.217803 -0.501509 Vib (Bot) 23 0.537470D+00 -0.269646 -0.620883 Vib (Bot) 24 0.507869D+00 -0.294248 -0.677531 Vib (Bot) 25 0.476437D+00 -0.321995 -0.741421 Vib (Bot) 26 0.453431D+00 -0.343489 -0.790913 Vib (Bot) 27 0.444482D+00 -0.352146 -0.810845 Vib (Bot) 28 0.438115D+00 -0.358412 -0.825274 Vib (Bot) 29 0.388177D+00 -0.410970 -0.946294 Vib (Bot) 30 0.380426D+00 -0.419730 -0.966464 Vib (Bot) 31 0.368100D+00 -0.434034 -0.999400 Vib (Bot) 32 0.343489D+00 -0.464088 -1.068601 Vib (Bot) 33 0.327674D+00 -0.484558 -1.115735 Vib (Bot) 34 0.297168D+00 -0.526999 -1.213459 Vib (Bot) 35 0.289828D+00 -0.537859 -1.238466 Vib (Bot) 36 0.278109D+00 -0.555785 -1.279741 Vib (Bot) 37 0.271399D+00 -0.566393 -1.304167 Vib (Bot) 38 0.269395D+00 -0.569610 -1.311576 Vib (Bot) 39 0.261431D+00 -0.582643 -1.341584 Vib (Bot) 40 0.251970D+00 -0.598652 -1.378446 Vib (Bot) 41 0.246083D+00 -0.608919 -1.402088 Vib (V=0) 0.228035D+12 11.358001 26.152763 Vib (V=0) 1 0.195757D+02 1.291717 2.974289 Vib (V=0) 2 0.130531D+02 1.115712 2.569023 Vib (V=0) 3 0.770371D+01 0.886700 2.041702 Vib (V=0) 4 0.714705D+01 0.854127 1.966700 Vib (V=0) 5 0.522247D+01 0.717876 1.652971 Vib (V=0) 6 0.515236D+01 0.712006 1.639455 Vib (V=0) 7 0.403196D+01 0.605516 1.394253 Vib (V=0) 8 0.380294D+01 0.580119 1.335774 Vib (V=0) 9 0.294662D+01 0.469324 1.080658 Vib (V=0) 10 0.252545D+01 0.402339 0.926419 Vib (V=0) 11 0.217589D+01 0.337638 0.777440 Vib (V=0) 12 0.204695D+01 0.311107 0.716351 Vib (V=0) 13 0.190728D+01 0.280413 0.645676 Vib (V=0) 14 0.182431D+01 0.261099 0.601203 Vib (V=0) 15 0.175824D+01 0.245079 0.564314 Vib (V=0) 16 0.166618D+01 0.221723 0.510535 Vib (V=0) 17 0.152491D+01 0.183244 0.421936 Vib (V=0) 18 0.145989D+01 0.164321 0.378363 Vib (V=0) 19 0.136125D+01 0.133938 0.308404 Vib (V=0) 20 0.133794D+01 0.126437 0.291131 Vib (V=0) 21 0.131941D+01 0.120380 0.277185 Vib (V=0) 22 0.128535D+01 0.109021 0.251029 Vib (V=0) 23 0.123408D+01 0.091343 0.210326 Vib (V=0) 24 0.121269D+01 0.083751 0.192843 Vib (V=0) 25 0.119065D+01 0.075783 0.174496 Vib (V=0) 26 0.117498D+01 0.070031 0.161252 Vib (V=0) 27 0.116900D+01 0.067815 0.156151 Vib (V=0) 28 0.116479D+01 0.066247 0.152540 Vib (V=0) 29 0.113299D+01 0.054228 0.124864 Vib (V=0) 30 0.112827D+01 0.052413 0.120686 Vib (V=0) 31 0.112088D+01 0.049561 0.114118 Vib (V=0) 32 0.110662D+01 0.043997 0.101308 Vib (V=0) 33 0.109780D+01 0.040525 0.093312 Vib (V=0) 34 0.108164D+01 0.034084 0.078481 Vib (V=0) 35 0.107793D+01 0.032590 0.075040 Vib (V=0) 36 0.107214D+01 0.030252 0.069657 Vib (V=0) 37 0.106891D+01 0.028941 0.066638 Vib (V=0) 38 0.106796D+01 0.028553 0.065746 Vib (V=0) 39 0.106422D+01 0.027032 0.062244 Vib (V=0) 40 0.105990D+01 0.025265 0.058175 Vib (V=0) 41 0.105728D+01 0.024188 0.055696 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.272507D+08 7.435377 17.120589 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000436 -0.000000053 -0.000000153 2 9 -0.000001385 0.000001002 0.000000612 3 9 0.000000215 -0.000000131 -0.000000074 4 8 -0.000000932 -0.000000059 -0.000000214 5 1 -0.000001011 0.000000212 0.000000009 6 7 -0.000001725 -0.000000618 -0.000000813 7 7 -0.000000913 -0.000000574 -0.000000660 8 7 -0.000000955 -0.000000580 -0.000000643 9 7 0.000000496 0.000000034 0.000000051 10 7 0.000002662 0.000000200 0.000000642 11 6 -0.000001387 -0.000000589 -0.000000743 12 6 -0.000001435 -0.000000587 -0.000000769 13 6 -0.000000530 -0.000000541 -0.000000542 14 6 -0.000000500 -0.000000123 -0.000000206 15 6 -0.000000556 0.000000223 0.000000047 16 6 -0.000000961 0.000000462 0.000000233 17 6 -0.000000971 0.000000748 0.000000450 18 6 -0.000000544 0.000000804 0.000000561 19 6 -0.000000175 0.000000272 0.000000353 20 6 -0.000000180 0.000000256 0.000000106 21 6 -0.000000025 -0.000000080 -0.000000103 22 6 0.000000028 -0.000000049 -0.000000019 23 6 -0.000000011 -0.000000022 0.000000017 24 6 0.000000471 -0.000000013 0.000000120 25 6 0.000000943 0.000000059 0.000000209 26 6 0.000000943 0.000000044 0.000000233 27 6 0.000001384 0.000000141 0.000000330 28 6 0.000001829 0.000000137 0.000000451 29 6 0.000001823 0.000000093 0.000000470 30 6 0.000001384 0.000000105 0.000000329 31 6 0.000002320 0.000000127 0.000000439 32 1 -0.000001486 -0.000000609 -0.000000778 33 1 -0.000001562 -0.000000593 -0.000000773 34 1 -0.000001281 0.000000472 0.000000180 35 1 -0.000000599 0.000000961 0.000000726 36 1 0.000000305 -0.000000086 -0.000000026 37 1 -0.000000112 -0.000000015 -0.000000003 38 1 0.000000609 0.000000007 0.000000116 39 1 0.000001394 0.000000088 0.000000303 40 1 0.000002185 0.000000145 0.000000503 41 1 0.000001390 0.000000090 0.000000307 42 1 -0.000000184 -0.000000619 -0.000000559 43 1 -0.000000525 -0.000000742 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002662 RMS 0.000000754 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000101 RMS 0.000000016 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00037 0.00300 0.00332 0.00516 0.00655 Eigenvalues --- 0.00834 0.01064 0.01279 0.01536 0.01561 Eigenvalues --- 0.01645 0.01719 0.01747 0.01837 0.01861 Eigenvalues --- 0.02068 0.02142 0.02293 0.02330 0.02359 Eigenvalues --- 0.02444 0.02625 0.02657 0.02729 0.02736 Eigenvalues --- 0.02797 0.02853 0.03119 0.03334 0.03568 Eigenvalues --- 0.03744 0.04241 0.04317 0.04784 0.05152 Eigenvalues --- 0.05657 0.05878 0.06315 0.06565 0.07049 Eigenvalues --- 0.07351 0.08070 0.08275 0.09923 0.10684 Eigenvalues --- 0.10746 0.11110 0.11285 0.11402 0.11689 Eigenvalues --- 0.11843 0.11936 0.11993 0.12182 0.12745 Eigenvalues --- 0.14111 0.15011 0.15454 0.15818 0.16197 Eigenvalues --- 0.17709 0.17850 0.18092 0.18195 0.18995 Eigenvalues --- 0.19345 0.19523 0.19873 0.20627 0.21457 Eigenvalues --- 0.22438 0.23454 0.23811 0.24502 0.25807 Eigenvalues --- 0.26813 0.27613 0.27956 0.28118 0.29877 Eigenvalues --- 0.30721 0.31687 0.31784 0.34640 0.34752 Eigenvalues --- 0.35084 0.35417 0.36041 0.36449 0.36753 Eigenvalues --- 0.36881 0.36960 0.37315 0.37379 0.37392 Eigenvalues --- 0.37743 0.37852 0.37925 0.38328 0.38384 Eigenvalues --- 0.39651 0.40018 0.40243 0.41083 0.43207 Eigenvalues --- 0.43260 0.43399 0.44157 0.44687 0.46503 Eigenvalues --- 0.47344 0.47602 0.48134 0.48911 0.50252 Eigenvalues --- 0.52521 0.52625 0.53127 0.53365 0.53630 Eigenvalues --- 0.56345 0.62317 1.25949 Angle between quadratic step and forces= 83.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34947 0.00000 0.00000 0.00000 0.00000 3.34947 R2 3.18046 0.00000 0.00000 0.00000 0.00000 3.18046 R3 2.54885 -0.00000 0.00000 -0.00000 -0.00000 2.54885 R4 2.59848 -0.00000 0.00000 -0.00000 -0.00000 2.59848 R5 1.82751 0.00000 0.00000 0.00000 0.00000 1.82751 R6 2.66092 -0.00000 0.00000 0.00000 0.00000 2.66092 R7 2.56884 0.00000 0.00000 0.00000 0.00000 2.56884 R8 2.49639 -0.00000 0.00000 -0.00000 -0.00000 2.49639 R9 2.55576 0.00000 0.00000 0.00000 0.00000 2.55576 R10 2.49614 -0.00000 0.00000 -0.00000 -0.00000 2.49614 R11 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R12 2.72478 0.00000 0.00000 -0.00000 -0.00000 2.72478 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52697 0.00000 0.00000 0.00000 0.00000 2.52697 R15 2.19737 0.00000 0.00000 0.00000 0.00000 2.19737 R16 2.04437 0.00000 0.00000 0.00000 0.00000 2.04437 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92998 -0.00000 0.00000 0.00000 0.00000 2.92998 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.95515 0.00000 0.00000 -0.00000 -0.00000 2.95515 R22 2.79508 0.00000 0.00000 0.00000 0.00000 2.79508 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63849 -0.00000 0.00000 -0.00000 -0.00000 2.63849 R25 2.62167 -0.00000 0.00000 0.00000 0.00000 2.62167 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63857 -0.00000 0.00000 -0.00000 -0.00000 2.63857 R28 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R29 2.06027 -0.00000 0.00000 -0.00000 -0.00000 2.06027 R30 2.58864 -0.00000 0.00000 -0.00000 -0.00000 2.58864 R31 2.60985 0.00000 0.00000 0.00000 0.00000 2.60985 R32 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65810 0.00000 0.00000 -0.00000 -0.00000 2.65810 R34 2.04423 0.00000 0.00000 0.00000 0.00000 2.04423 R35 2.78023 0.00000 0.00000 -0.00000 -0.00000 2.78023 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R38 2.61953 -0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R40 2.64870 -0.00000 0.00000 -0.00000 -0.00000 2.64870 R41 2.04909 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65034 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61743 -0.00000 0.00000 0.00000 0.00000 2.61743 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 A1 1.55400 0.00000 0.00000 -0.00000 -0.00000 1.55400 A2 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A3 1.78766 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A4 1.78568 0.00000 0.00000 0.00000 0.00000 1.78568 A5 1.91556 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A6 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A7 2.25391 0.00000 0.00000 -0.00000 -0.00000 2.25391 A8 1.95787 0.00000 0.00000 -0.00000 -0.00000 1.95787 A9 2.01043 0.00000 0.00000 0.00000 0.00000 2.01043 A10 2.15142 -0.00000 0.00000 -0.00000 -0.00000 2.15142 A11 2.12130 0.00000 0.00000 0.00000 0.00000 2.12130 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 A13 2.21616 -0.00000 0.00000 0.00000 0.00000 2.21616 A14 2.14159 -0.00000 0.00000 -0.00000 -0.00000 2.14159 A15 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A16 1.87873 -0.00000 0.00000 0.00000 0.00000 1.87873 A17 1.90752 -0.00000 0.00000 -0.00000 -0.00000 1.90752 A18 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92154 A19 1.88471 -0.00000 0.00000 0.00000 0.00000 1.88471 A20 1.91355 0.00000 0.00000 -0.00000 -0.00000 1.91355 A21 1.83577 -0.00000 0.00000 -0.00000 -0.00000 1.83577 A22 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A23 1.95679 -0.00000 0.00000 -0.00000 -0.00000 1.95679 A24 1.93389 -0.00000 0.00000 -0.00000 -0.00000 1.93388 A25 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A26 1.85189 -0.00000 0.00000 0.00000 0.00000 1.85189 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A29 2.05914 -0.00000 0.00000 0.00000 0.00000 2.05914 A30 2.07354 -0.00000 0.00000 0.00000 0.00000 2.07354 A31 2.13718 0.00000 0.00000 -0.00000 -0.00000 2.13718 A32 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 A33 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A34 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12882 -0.00000 0.00000 -0.00000 -0.00000 2.12882 A36 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A37 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 A38 2.14214 0.00000 0.00000 0.00000 0.00000 2.14214 A39 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 A40 2.04603 0.00000 0.00000 0.00000 0.00000 2.04603 A41 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A42 2.15132 -0.00000 0.00000 -0.00000 -0.00000 2.15132 A43 2.22992 0.00000 0.00000 -0.00000 -0.00000 2.22992 A44 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 A45 2.01183 -0.00000 0.00000 0.00000 0.00000 2.01183 A46 1.96698 -0.00000 0.00000 0.00000 0.00000 1.96698 A47 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A49 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A50 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A51 2.23415 0.00000 0.00000 -0.00000 -0.00000 2.23415 A52 1.99518 -0.00000 0.00000 0.00000 0.00000 1.99518 A53 2.10024 -0.00000 0.00000 0.00000 0.00000 2.10024 A54 2.18772 0.00000 0.00000 -0.00000 -0.00000 2.18772 A55 2.12243 0.00000 0.00000 -0.00000 -0.00000 2.12243 A56 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A57 2.08057 -0.00000 0.00000 0.00000 0.00000 2.08057 A58 2.10488 -0.00000 0.00000 -0.00000 -0.00000 2.10488 A59 2.10963 0.00000 0.00000 -0.00000 -0.00000 2.10963 A60 2.06866 0.00000 0.00000 0.00000 0.00000 2.06866 A61 2.08931 0.00000 0.00000 -0.00000 -0.00000 2.08931 A62 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A63 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A64 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A65 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A66 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A67 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A68 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A69 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A70 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A71 2.07967 0.00000 0.00000 0.00000 0.00000 2.07967 A72 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A73 3.14192 -0.00000 0.00000 0.00000 0.00000 3.14192 A74 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00681 -0.00000 0.00000 -0.00000 -0.00000 -0.00681 D2 3.08056 -0.00000 0.00000 -0.00000 -0.00000 3.08056 D3 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D4 3.13673 0.00000 0.00000 -0.00000 -0.00000 3.13673 D5 -2.88444 -0.00000 0.00000 -0.00000 -0.00000 -2.88444 D6 -0.78185 0.00000 0.00000 -0.00000 -0.00000 -0.78185 D7 1.29855 -0.00000 0.00000 -0.00000 -0.00000 1.29855 D8 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D9 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D10 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D11 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D12 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00379 D13 -3.11438 -0.00000 0.00000 -0.00000 -0.00000 -3.11439 D14 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D15 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D16 0.00545 0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13795 0.00000 0.00000 -0.00000 -0.00000 -3.13795 D18 3.11281 0.00000 0.00000 0.00000 0.00000 3.11282 D19 -0.03058 0.00000 0.00000 0.00000 0.00000 -0.03058 D20 1.78150 -0.00000 0.00000 -0.00000 -0.00000 1.78150 D21 -0.33489 -0.00000 0.00000 -0.00000 -0.00000 -0.33489 D22 -2.41204 0.00000 0.00000 -0.00000 -0.00000 -2.41204 D23 -1.32248 -0.00000 0.00000 -0.00000 -0.00000 -1.32248 D24 2.84432 -0.00000 0.00000 -0.00000 -0.00000 2.84432 D25 0.76717 0.00000 0.00000 -0.00000 -0.00000 0.76717 D26 0.01008 0.00000 0.00000 0.00000 0.00000 0.01008 D27 -3.07963 0.00000 0.00000 0.00000 0.00000 -3.07963 D28 -0.00882 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D29 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 1.14124 0.00000 0.00000 -0.00000 -0.00000 1.14124 D31 -0.97579 -0.00000 0.00000 -0.00000 -0.00000 -0.97579 D32 -3.02513 -0.00000 0.00000 -0.00000 -0.00000 -3.02513 D33 -3.05035 0.00000 0.00000 -0.00000 -0.00000 -3.05035 D34 1.11580 -0.00000 0.00000 -0.00000 -0.00000 1.11580 D35 -0.93354 -0.00000 0.00000 -0.00000 -0.00000 -0.93354 D36 -0.96168 0.00000 0.00000 -0.00000 -0.00000 -0.96168 D37 -3.07872 -0.00000 0.00000 -0.00000 -0.00000 -3.07872 D38 1.15513 -0.00000 0.00000 -0.00000 -0.00000 1.15513 D39 -0.04201 -0.00000 0.00000 -0.00000 -0.00000 -0.04201 D40 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D41 2.00260 0.00000 0.00000 -0.00000 -0.00000 2.00260 D42 -1.08520 0.00000 0.00000 -0.00000 -0.00000 -1.08520 D43 -2.18309 0.00000 0.00000 -0.00000 -0.00000 -2.18309 D44 1.01229 0.00000 0.00000 -0.00000 -0.00000 1.01229 D45 0.11202 0.00000 0.00000 0.00000 0.00000 0.11202 D46 -3.02588 0.00000 0.00000 0.00000 0.00000 -3.02588 D47 -1.93162 0.00000 0.00000 0.00000 0.00000 -1.93161 D48 1.21367 0.00000 0.00000 0.00000 0.00000 1.21367 D49 2.25253 0.00000 0.00000 0.00000 0.00000 2.25253 D50 -0.88537 0.00000 0.00000 0.00000 0.00000 -0.88537 D51 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D52 -0.02702 0.00000 0.00000 0.00000 0.00000 -0.02702 D53 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D54 3.06296 -0.00000 0.00000 -0.00000 -0.00000 3.06296 D55 0.05263 0.00000 0.00000 -0.00000 -0.00000 0.05263 D56 -3.12650 -0.00000 0.00000 -0.00000 -0.00000 -3.12650 D57 -3.03616 0.00000 0.00000 0.00000 0.00000 -3.03616 D58 0.06789 -0.00000 0.00000 -0.00000 -0.00000 0.06789 D59 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D60 -0.05195 -0.00000 0.00000 0.00000 0.00000 -0.05195 D61 0.05231 0.00000 0.00000 0.00000 0.00000 0.05231 D62 -3.13863 -0.00000 0.00000 0.00000 0.00000 -3.13863 D63 -3.10966 -0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08273 0.00000 0.00000 -0.00000 -0.00000 0.08273 D65 0.08200 0.00000 0.00000 -0.00000 -0.00000 0.08200 D66 -3.00880 0.00000 0.00000 -0.00000 -0.00000 -3.00880 D67 -0.03613 -0.00000 0.00000 0.00000 0.00000 -0.03613 D68 3.05220 -0.00000 0.00000 0.00000 0.00000 3.05220 D69 3.06469 -0.00000 0.00000 0.00000 0.00000 3.06469 D70 -0.03856 0.00000 0.00000 0.00000 0.00000 -0.03856 D71 0.07741 0.00000 0.00000 -0.00000 -0.00000 0.07740 D72 -3.12300 0.00000 0.00000 -0.00000 -0.00000 -3.12300 D73 -3.06783 0.00000 0.00000 -0.00000 -0.00000 -3.06783 D74 0.01496 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00353 -0.00000 0.00000 0.00000 0.00000 0.00354 D76 3.13518 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D77 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D78 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D79 -3.08424 0.00000 0.00000 0.00003 0.00003 -3.08421 D80 0.05765 0.00000 0.00000 0.00003 0.00003 0.05768 D81 0.06785 0.00000 0.00000 0.00003 0.00003 0.06789 D82 -3.07344 0.00000 0.00000 0.00003 0.00003 -3.07340 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D85 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D86 -3.13428 0.00000 0.00000 0.00000 0.00000 -3.13427 D87 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 D90 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13599 0.00000 0.00000 -0.00000 -0.00000 3.13599 D94 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D97 3.13904 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D98 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.912829D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7725 -DE/DX = 0.0 ! ! R2 R(1,23) 1.683 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3488 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3751 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4081 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.321 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3524 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3209 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3469 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4419 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3429 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3372 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1628 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5505 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0926 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5638 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4791 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3987 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3962 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3873 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3963 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3857 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0902 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3699 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3811 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0852 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4066 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0818 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4712 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4018 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4026 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3862 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4016 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4025 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3851 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0845 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0376 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2906 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4253 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3117 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7535 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0787 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1393 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1776 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1894 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2675 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5417 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3194 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9764 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7041 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.167 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6435 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.293 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0964 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9859 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6382 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.1816 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0646 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1161 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8034 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6672 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.1057 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8957 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.0553 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.98 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8051 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.4512 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.665 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2352 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7324 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9723 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.0837 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1128 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7358 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.688 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.2289 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.4752 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.2614 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7651 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.9654 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.2692 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6997 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5175 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7084 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7666 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2248 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0073 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3157 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3347 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3472 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6063 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1859 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2078 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6007 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.873 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5257 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7086 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2552 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0362 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1604 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.886 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9535 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.653 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0045 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3425 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6694 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1563 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.1743 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0189 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.984 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3901 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5029 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1042 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7211 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.2662 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.7969 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.4012 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1198 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.683 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2533 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.8557 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2169 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.4411 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0592 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5123 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3121 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7914 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.3512 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7523 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0723 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1876 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.1995 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.7727 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.9674 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 43.9555 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5776 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4499 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5056 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9669 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.3883 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.9088 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.3273 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.7725 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.9304 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.4881 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.1003 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.3974 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.1841 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.407 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.325 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.7406 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.1774 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.0818 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.0002 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.4184 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3701 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.6733 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.5382 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.0606 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.7279 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.2761 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5479 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2338 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.4945 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0157 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1354 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.9589 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.8901 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8505 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.9766 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 2.9969 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8302 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1702 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.7401 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.6982 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.3915 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.07 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.8783 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.5937 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.2092 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.4349 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.9347 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.7736 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.8568 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2025 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6325 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3774 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0525 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7123 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.305 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.8896 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.0931 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8446 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4366 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1382 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5806 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8577 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.069 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1254 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9478 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0464 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9594 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6789 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2341 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0597 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9646 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8534 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1222 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0723 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9669 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.952 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0088 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0211 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9471 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9396 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0136 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.547515D+01 0.139164D+02 0.464203D+02 x 0.245467D+00 0.623914D+00 0.208115D+01 y -0.431238D+01 -0.109610D+02 -0.365619D+02 z 0.336458D+01 0.855192D+01 0.285261D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.646520D+03 0.958043D+02 0.106597D+03 aniso 0.997716D+03 0.147846D+03 0.164501D+03 xx 0.228879D+03 0.339163D+02 0.377370D+02 yx -0.690413D+02 -0.102309D+02 -0.113834D+02 yy 0.538150D+03 0.797456D+02 0.887289D+02 zx 0.255855D+02 0.379139D+01 0.421849D+01 zy -0.308161D+03 -0.456648D+02 -0.508089D+02 zz 0.117253D+04 0.173751D+03 0.193324D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.70098883 17.81466959 1.18345575 9 -0.46376553 10.76653970 -9.42160703 9 5.55054184 19.10728770 -9.28715292 8 4.92308990 14.50794234 -2.74566841 1 3.13399570 14.16188407 -2.60713696 7 9.91240425 9.73862176 -6.67948140 7 9.40660260 13.44137240 -8.75834061 7 8.96011488 13.74368522 -6.26011268 7 3.10876409 22.08787621 -1.18459588 7 -1.13251827 34.38920337 4.91281333 6 9.96945059 11.01416014 -8.90853687 6 9.26260538 11.52117304 -5.05706035 6 8.20363291 16.15798020 -5.24850695 6 5.32866932 16.27298624 -4.69519090 6 3.76665218 15.62787883 -7.11940900 6 2.27639107 13.44591625 -7.18444631 6 0.96203470 12.87889596 -9.38083226 6 0.99262425 14.47776399 -11.47957843 6 2.52193871 16.60292132 -11.43852919 6 3.89331301 17.10591754 -9.30138074 6 4.57027444 18.85769361 -3.94914356 6 3.78594862 19.67759904 -1.59884774 6 2.76941404 20.38358962 2.81075791 6 2.55117911 22.51840868 1.24219238 6 1.76435068 25.05190197 2.07406822 6 1.29212445 25.59138234 4.62412372 6 0.54664558 27.99127356 5.36354440 6 0.26414337 29.89651906 3.54534848 6 0.73577904 29.37838056 0.98929308 6 1.47927748 26.97369495 0.27120296 6 -0.50588460 32.37422844 4.29993216 1 10.45071184 10.13624137 -10.69097324 1 8.99547777 11.31127959 -3.04413640 1 2.18629117 12.12987382 -5.61839758 1 -0.26643572 14.04138426 -13.05089530 1 4.62220500 20.29926431 -5.40678865 1 2.40628803 20.25422512 4.81830872 1 1.50902143 24.14752653 6.06206363 1 0.18534178 28.39724564 7.33925597 1 0.51668204 30.85642339 -0.41341187 1 1.84645969 26.55515290 -1.70032045 1 8.71650728 17.59779677 -6.62306394 1 9.20795778 16.50044490 -3.47733450 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.547515D+01 0.139164D+02 0.464203D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.547515D+01 0.139164D+02 0.464203D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.646520D+03 0.958043D+02 0.106597D+03 aniso 0.997716D+03 0.147846D+03 0.164501D+03 xx 0.226220D+03 0.335224D+02 0.372987D+02 yx -0.483495D+02 -0.716466D+01 -0.797176D+01 yy 0.631654D+03 0.936015D+02 0.104146D+03 zx 0.235459D+02 0.348914D+01 0.388220D+01 zy 0.381837D+03 0.565825D+02 0.629565D+02 zz 0.108168D+04 0.160289D+03 0.178346D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPF\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\26-Feb-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPF/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.190300715,5.354455305,7. 7220960828\F,-0.3440222942,7.4297626054,1.4346281248\F,2.9343737269,10 .1611491079,4.8120408964\O,2.7047156792,5.9287450306,5.0371675324\H,1. 7584278409,5.7375368566,4.9804267977\N,5.1931332603,6.072006477,1.6517 382742\N,4.9193426261,8.1391438772,2.5310005497\N,4.7461338328,7.19123 72261,3.479992852\N,1.8705752669,7.7270082892,8.7471291957\N,-0.083989 5556,9.1449207848,15.9576878916\C,5.1851628043,7.4173562863,1.45715674 \C,4.9088246221,5.9691111566,2.9377058672\C,4.3982615693,7.5475440954, 4.8331679445\C,2.8932485891,7.3211254345,5.1292415024\C,2.002713998,8. 1032402077,4.1090924228\C,1.188287026,7.4021107998,3.2138691267\C,0.43 49546858,8.1175773502,2.2944792835\C,0.4198350011,9.5136651721,2.27766 25914\C,1.2536758274,10.2067347791,3.1404825976\C,2.0349968141,9.49575 58661,4.0125714355\C,2.5400373827,7.8436219644,6.4671321158\C,2.190755 8149,7.1221191499,7.5917631626\C,1.7662853753,5.5025012142,9.344089985 8\C,1.6384386395,6.8493716139,9.7289670213\C,1.2716432773,7.3190782161 ,11.0740969885\C,1.0888057163,6.4265528635,12.1394037821\C,0.740124624 5,6.8917388185,13.3978027278\C,0.5697320457,8.2671037936,13.6073423528 \C,0.752362144,9.1690772459,12.5489936376\C,1.1004471102,8.6934156692, 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Elapsed time: 0 days 0 hours 41 minutes 3.2 seconds. File lengths (MBytes): RWF= 1417 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 26 20:00:23 2023.